biblio.bib

@article{cossiInitioStudyIonic1998,
	title = {Ab Initio Study of Ionic Solutions by a Polarizable Continuum Dielectric Model},
	author = {Cossi, Maurizio and Barone, Vincenzo and Mennucci, Benedetta and Tomasi, Jacopo},
	year = {1998},
	month = apr,
	journal = {Chemical Physics Letters},
	volume = {286},
	number = {3-4},
	pages = {253--260},
	issn = {00092614},
	doi = {10.1016/S0009-2614(98)00106-7},
	urldate = {2023-12-02},
	abstract = {A new implementation of a recently developed formalism to describe chemical systems in ionic solutions is presented. It allows ab initio calculations at the Hartree{\textendash}Fock and density functional levels on closed and open shell systems, taking into account the ionic atmosphere effects at not too large concentrations. Test calculations on simple systems are compared to experimental data and to values obtained by numerical integration of the Poisson{\textendash}Boltzmann equation. A more complex system, namely the glycine radical in aqueous solution, is also analyzed. q 1998 Elsevier Science B.V.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/YG9KU7U9/Cossi et al. - 1998 - Ab initio study of ionic solutions by a polarizabl.pdf}
}
@article{kontogeorgisDebyeHuckelTheoryIts2018,
	title = {The {{Debye-H{\"u}ckel}} Theory and Its Importance in Modeling Electrolyte Solutions},
	author = {Kontogeorgis, Georgios M. and {Maribo-Mogensen}, Bj{\o}rn and Thomsen, Kaj},
	year = {2018},
	month = apr,
	journal = {Fluid Phase Equilibria},
	volume = {462},
	pages = {130--152},
	issn = {0378-3812},
	doi = {10.1016/j.fluid.2018.01.004},
	urldate = {2023-12-02},
	abstract = {A colleague at the Technical University of Denmark has often stated: ``Life is too short for electrolytes''. Another well-known scientist in the field of molecular simulation has recently said during an international Thermodynamics conference: ``All my life I have tried to keep myself away from water and electrolytes''. Sadly, what these statements correctly imply is that there are far too many unclear questions and concepts in electrolyte thermodynamics, and associated difficulties in modeling electrolyte solutions. In this work, we attempt to shed some light on some important concepts and misconceptions in electrolyte thermodynamics associated with the development of electrolyte equations of state, with emphasis on those based on the Debye-H{\"u}ckel theory. Detailed mathematics is needed for some of the derivations but for brevity and in order to emphasize the principles rather than the derivations, the latter are omitted. We first discuss the peculiarities of electrolyte thermodynamics and associated modeling and continue with a literature review of equations of state for electrolyte solutions. Next we will provide a modern derivation of the Debye-H{\"u}ckel and Born equations and discuss their assumptions in detail to answer some of the confusion that exists in current literature on the applicability ranges and show how the different versions of the Debye-H{\"u}ckel and Born models are related. A discussion and outlook section conclude this review. Several of the statements in this work challenge ``accepted beliefs'' in electrolyte thermodynamics and, while we believe that this challenge is justified, we hope that a useful debate can result in improved and predictive thermodynamic models for electrolyte solutions.},
	keywords = {Born,CPA,Debye-Huckel,Electrolytes,SAFT},
	file = {/home/pierre/Zotero/storage/SYVQLYZJ/Kontogeorgis et al. - 2018 - The Debye-Hückel theory and its importance in mode.pdf;/home/pierre/Zotero/storage/R4XDFWT8/S0378381218300074.html}
}

@article{marenichComputationalElectrochemistryPrediction2014,
	title = {Computational Electrochemistry: Prediction of Liquid-Phase Reduction Potentials},
	shorttitle = {Computational Electrochemistry},
	author = {Marenich, Aleksandr V. and Ho, Junming and Coote, Michelle L. and Cramer, Christopher J. and Truhlar, Donald G.},
	year = {2014},
	month = jul,
	journal = {Physical Chemistry Chemical Physics},
	volume = {16},
	number = {29},
	pages = {15068--15106},
	publisher = {{The Royal Society of Chemistry}},
	issn = {1463-9084},
	doi = {10.1039/C4CP01572J},
	abstract = {This article reviews recent developments and applications in the area of computational electrochemistry. Our focus is on predicting the reduction potentials of electron transfer and other electrochemical reactions and half-reactions in both aqueous and nonaqueous solutions. Topics covered include various computational protocols that combine quantum mechanical electronic structure methods (such as density functional theory) with implicit-solvent models, explicit-solvent protocols that employ Monte Carlo or molecular dynamics simulations (for example, Car\textendash Parrinello molecular dynamics using the grand canonical ensemble formalism), and the Marcus theory of electronic charge transfer. We also review computational approaches based on empirical relationships between molecular and electronic structure and electron transfer reactivity. The scope of the implicit-solvent protocols is emphasized, and the present status of the theory and future directions are outlined.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/EGVJ445W/Marenich et al. - 2014 - Computational electrochemistry prediction of liqu.pdf}
}
@article{silvaTrueHuckelEquation2022,
	title = {The True {{H{\"u}ckel}} Equation for Electrolyte Solutions and Its Relation with the {{Born}} Term},
	author = {Silva, Gabriel M. and Liang, Xiaodong and Kontogeorgis, Georgios M.},
	year = {2022},
	month = dec,
	journal = {Journal of Molecular Liquids},
	volume = {368},
	pages = {120554},
	issn = {0167-7322},
	doi = {10.1016/j.molliq.2022.120554},
	urldate = {2023-12-02},
	abstract = {In this work we present H{\"u}ckel's original derivation and considerations, verifying the approximations that were done in his paper. More complex equations are obtained by not applying some of H{\"u}ckel's approximations, and these equations are compared to the original H{\"u}ckel equation. We explore the use of both a linear and an experimental concentration dependency of the relative permittivity to represent experimental data. We show that H{\"u}ckel's equation, as known today in its semi-empirical form, is not the full model or even the approximate model the author had derived in his original work, being only an approximation of his full theoretical method. Both the original H{\"u}ckel equation, and the equation used in literature, represent important developments when compared to the original Debye-H{\"u}ckel equation. We also show that H{\"u}ckel had already derived and used the Born term in his work, clarifying thus the connection between the H{\"u}ckel equation and the Born term. Finally, we derive different equations from H{\"u}ckel and estimate the error introduced by his method of considering the concentration-dependency of the dielectric constant only after deriving the charge work.},
	keywords = {Activity Coefficient,Born Term,Charging Process,Debye-H{\"u}ckel,Electrolytes,H{\"u}ckel Equation,Relative Permittivity},
	file = {/home/pierre/Zotero/storage/6MM7TJ6E/1-s2.0-S0167732222020931-mmc1.pdf;/home/pierre/Zotero/storage/FRRNJLYL/Silva et al. - 2022 - The true Hückel equation for electrolyte solutions.pdf;/home/pierre/Zotero/storage/ICU4Q95S/S0167732222020931.html}
}

@article{silvaDerivationsDebyeHuckel2022,
	title = {On the Derivations of the {{Debye}}{\textendash}{{H{\"u}ckel}} Equations},
	author = {Silva, Gabriel M. and Liang, Xiaodong and Kontogeorgis, Georgios M.},
	year = {2022},
	month = may,
	journal = {Molecular Physics},
	volume = {120},
	number = {10},
	pages = {e2064353},
	issn = {0026-8976, 1362-3028},
	doi = {10.1080/00268976.2022.2064353},
	urldate = {2023-12-02},
	abstract = {This work presents the derivations of basic thermodynamic properties and activity coefficients equations from the linearized Poisson-Boltzmann equation. We consider two main approaches, the first one is based in classical thermodynamics, which has been used in the original work of Debye and Hu{\textasciidieresis}ckel, leading to the model which has been an important cornerstone of electrolyte thermodynamics since its original publication in 1923. The second approach relies on more modern derivations based on statistical mechanics, the so-called charging approaches. Both derivation routes have differences and shortcomings. We demonstrate the necessary steps to reach all original models derived from the Debye-Hu{\textasciidieresis}ckel model and further explore their capabilities and limitations concerning individual ion, and mean ionic activity coefficients for different size dissimilarities scenarios between ions. One immediate conclusion is that there is an unnecessary consideration in the Debye and Hu{\textasciidieresis}ckel derivation which is cancelled by another one they have made, leading to a correct expression for the activity coefficient. Also, the long-lasting consideration that both the Debye and Gu{\textasciidieresis}ntelberg charging processes lead to the same thermodynamic properties is demonstrated to be inaccurate, as it is rigorously true only when a common distance of closest approach is used.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/BSPK58DN/Silva et al. - 2022 - On the derivations of the Debye–Hückel equations.pdf}
}

@book{atkinsAtkinsPhysicalChemistry2010,
	title = {Atkins' {{Physical Chemistry}}},
	author = {Atkins, Peter \& Julio de Paula},
	year = {2010},
	month = jan,
	edition = {Ninth Edition},
	publisher = {{Oxford University Press}},
	address = {{Oxford}},
	abstract = {Used with writing and dents.},
	isbn = {978-0-19-959959-2},
	langid = {english}
}
@book{bockrisModernElectrochemistryIonics1998,
	title = {Modern {{Electrochemistry}} 1: {{Ionics}}},
	shorttitle = {Modern {{Electrochemistry}} 1},
	author = {Bockris, John O'M. and Reddy, Amulya K. N.},
	year = {1998},
	publisher = {{Springer US}},
	address = {{Boston, MA}},
	doi = {10.1007/b114546},
	urldate = {2023-12-06},
	isbn = {978-0-306-45554-4 978-0-306-46909-1},
	langid = {english}
}
@article{matsuiDensityFunctionalTheory2013,
	title = {A {{Density Functional Theory Based Protocol}} to {{Compute}} the {{Redox Potential}} of {{Transition Metal Complex}} with the {{Correction}} of {{Pseudo-Counterion}}: {{General Theory}} and {{Applications}}},
	shorttitle = {A {{Density Functional Theory Based Protocol}} to {{Compute}} the {{Redox Potential}} of {{Transition Metal Complex}} with the {{Correction}} of {{Pseudo-Counterion}}},
	author = {Matsui, Toru and Kitagawa, Yasutaka and Shigeta, Yasuteru and Okumura, Mitsutaka},
	year = {2013},
	month = jul,
	journal = {Journal of Chemical Theory and Computation},
	volume = {9},
	number = {7},
	pages = {2974--2980},
	issn = {1549-9618, 1549-9626},
	doi = {10.1021/ct4002653},
	urldate = {2023-03-23},
	abstract = {We propose an accurate scheme to evaluate the redox potential of a wide variety of transition metal complexes by adding a charge-dependent correction term for a counterion around the charged complexes, which is based on Generalized Born theory, to the solvation energy. The mean absolute error (MAE) toward experimental redox potentials of charged complexes is considerably reduced from 0.81 V (maximum error 1.22 V) to 0.22 V (maximum error 0.50 V). We found a remarkable exchange-correlation functional dependence on the results rather than the basis set ones. The combination of Wachters+f (for metal) and 6-31++G(d,p) (for other atoms) with the B3LYP functional gives the least MAE 0.15 V for the test complexes. This scheme is applicable to other solvents, and heavier transition metal complexes such as M1(CO)5(pycn) (M1 = Cr, Mo, W), M2(mnt)2 (M2 = Ni, Pd, Pt), and M3(bpy)3 (M3 = Fe, Ru, Os) with the same quality.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/USFJUFDA/Matsui et al. - 2013 - A Density Functional Theory Based Protocol to Comp.pdf}
}

@article{xiaoMolecularDebyeHuckelTheory2017,
	title = {A Molecular {{Debye-H{\"u}ckel}} Theory of Solvation in Polar Fluids: {{An}} Extension of the {{Born}} Model},
	shorttitle = {A Molecular {{Debye-H{\"u}ckel}} Theory of Solvation in Polar Fluids},
	author = {Xiao, Tiejun and Song, Xueyu},
	year = {2017},
	month = dec,
	journal = {The Journal of Chemical Physics},
	volume = {147},
	number = {21},
	pages = {214502},
	issn = {0021-9606},
	doi = {10.1063/1.4998255},
	urldate = {2023-12-02},
	abstract = {A dielectric response theory of solvation beyond the conventional Born model for polar fluids is presented. The dielectric response of a polar fluid is described by a Born response mode and a linear combination of Debye-H{\"u}ckel-like response modes that capture the nonlocal response of polar fluids. The Born mode is characterized by a bulk dielectric constant, while a Debye-H{\"u}ckel mode is characterized by its corresponding Debye screening length. Both the bulk dielectric constant and the Debye screening lengths are determined from the bulk dielectric function of the polar fluid. The linear combination coefficients of the response modes are evaluated in a self-consistent way and can be used to evaluate the electrostatic contribution to the thermodynamic properties of a polar fluid. Our theory is applied to a dipolar hard sphere fluid as well as interaction site models of polar fluids such as water, where the electrostatic contribution to their thermodynamic properties can be obtained accurately.},
	file = {/home/pierre/Zotero/storage/ZIEXL4RN/Xiao and Song - 2017 - A molecular Debye-Hückel theory of solvation in po.pdf;/home/pierre/Zotero/storage/TW3LT67N/A-molecular-Debye-Huckel-theory-of-solvation-in.html}
}
@article{hawkinsPairwiseSoluteDescreening1995,
	title = {Pairwise Solute Descreening of Solute Charges from a Dielectric Medium},
	author = {Hawkins, Gregory D. and Cramer, Christopher J. and Truhlar, Donald G.},
	year = {1995},
	month = nov,
	journal = {Chemical Physics Letters},
	volume = {246},
	number = {1},
	pages = {122--129},
	issn = {0009-2614},
	doi = {10.1016/0009-2614(95)01082-K},
	urldate = {2021-05-24},
	abstract = {We present an algorithm for incorporating a pairwise descreening approximation into the calculation of the electrostatic component of the polarization free energy of solvation within the generalized Born approximation. The method was tested on a set of 139 molecules containing H, C, O, and N. The complexity of the descreening calculation is greatly simplified by the pairwise approximation; nevertheless, using the pairwise descreening method to parameterize a new version of a previous generalized Born solvation model, we found that the rms error relative to experiment increased by only 0.2 kcal/mol.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/IZ5KAW2S/Hawkins et al. - 1995 - Pairwise solute descreening of solute charges from.pdf;/home/pierre/Zotero/storage/63KKNT5J/000926149501082K.html}
}

@article{wojciechowskiGeneralizedBornModel2004,
	title = {Generalized {{Born Model}}: {{Analysis}}, {{Refinement}}, and {{Applications}} to {{Proteins}}},
	shorttitle = {Generalized {{Born Model}}},
	author = {Wojciechowski, Michal and Lesyng, Bogdan},
	year = {2004},
	month = nov,
	journal = {The Journal of Physical Chemistry B},
	volume = {108},
	number = {47},
	pages = {18368--18376},
	issn = {1520-6106, 1520-5207},
	doi = {10.1021/jp046748b},
	urldate = {2023-05-19},
	langid = {english},
	file = {/home/pierre/Zotero/storage/GJ8E22E8/Wojciechowski and Lesyng - 2004 - Generalized Born Model Analysis, Refinement, and .pdf}
}

@article{herbertDielectricContinuumMethods2021,
	title = {Dielectric Continuum Methods for Quantum Chemistry},
	author = {Herbert, John M.},
	year = {2021},
	month = jul,
	journal = {WIREs Computational Molecular Science},
	volume = {11},
	number = {4},
	issn = {1759-0876, 1759-0884},
	doi = {10.1002/wcms.1519},
	urldate = {2023-05-19},
	abstract = {This review describes the theory and implementation of implicit solvation models based on continuum electrostatics. Within quantum chemistry this formalism is sometimes synonymous with the polarizable continuum model, a particular boundary-element approach to the problem defined by the Poisson or Poisson{\textendash}Boltzmann equation, but that moniker belies the diversity of available methods. This work reviews the current state-of-the art, with emphasis on theory and methods rather than applications. The basics of continuum electrostatics are described, including the nonequilibrium polarization response upon excitation or ionization of the solute. Nonelectrostatic interactions, which must be included in the model in order to obtain accurate solvation energies, are also described. Numerical techniques for implementing the equations are discussed, including linear-scaling algorithms that can be used in classical or mixed quantum/classical biomolecular electrostatics calculations. Anisotropic models that can describe interfacial solvation are briefly described.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/BX7B6YSH/Herbert - 2021 - Dielectric continuum methods for quantum chemistry.pdf}
}

@article{wylieImprovedPerformanceAllOrganic2019a,
	title = {Toward {{Improved Performance}} of {{All-Organic Nitroxide Radical Batteries}} with {{Ionic Liquids}}: {{A Theoretical Perspective}}},
	shorttitle = {Toward {{Improved Performance}} of {{All-Organic Nitroxide Radical Batteries}} with {{Ionic Liquids}}},
	author = {Wylie, Luke and Oyaizu, Kenichi and Karton, Amir and {Yoshizawa-Fujita}, Masahiro and Izgorodina, Ekaterina I.},
	year = {2019},
	month = mar,
	journal = {ACS Sustainable Chemistry \& Engineering},
	volume = {7},
	number = {5},
	pages = {5367--5375},
	publisher = {{American Chemical Society}},
	doi = {10.1021/acssuschemeng.8b06393},
	urldate = {2023-12-07},
	abstract = {Nitroxide radicals have previously been successfully used as electrodes in all-organic radical batteries. However, one drawback of these batteries is significantly reduced redox potentials, in comparison to that of widely used lithium-ion batteries, making their energy-producing capacity rather small for use as a primary battery. In addition, strong propensity of nitroxide radicals to engage in side reactions with traditional electrolytes based on molecular solvents give rise to a series of undesirable and irreversible byproducts, thus significantly reducing the life of nitroxide batteries. Ionic liquids (ILs) have previously demonstrated their ability to reduce the reactivity of radicals through strong intermolecular interactions. In this study, we investigate the use of ILs as electrolytes with the view of increasing redox potentials of nitroxide radicals. A series of imidazolium, phosphonium, and pyrrolidinium-based ILs coupled with widely used anions were chosen to predict redox potentials of the 2,2,6,6-tetramethyl-1-piperidinyloxy nitroxide (TEMPO) radical using state-of-the-art quantum chemical calculations using one and two ion pairs to describe ILs. Some ILs showed a significant increase in the redox potential of this radical to reach as much as 5.5 eV, compared to the previously measured value of 2.2 eV in aqueous media. In particular, ILs were shown to stabilize the aminoxy anion, the reduced form of the nitroxide radical, which has not been achieved previously in traditional solvents. Although a simple model consisting of one and two ion pairs was used in the current study, these findings clearly demonstrate that ILs have a huge potential in improving redox potentials of nitroxide radicals.},
	file = {/home/pierre/Zotero/storage/PWTH4EC5/Wylie et al. - 2019 - Toward Improved Performance of All-Organic Nitroxi.pdf}
}


@article{hodgsonOneElectronOxidationReduction2007,
	title = {One-{{Electron Oxidation}} and {{Reduction Potentials}} of {{Nitroxide Antioxidants}}:\, {{A Theoretical Study}}},
	shorttitle = {One-{{Electron Oxidation}} and {{Reduction Potentials}} of {{Nitroxide Antioxidants}}},
	author = {Hodgson, Jennifer L. and Namazian, Mansoor and Bottle, Steven E. and Coote, Michelle L.},
	year = {2007},
	month = dec,
	journal = {The Journal of Physical Chemistry A},
	volume = {111},
	number = {51},
	pages = {13595--13605},
	publisher = {{American Chemical Society}},
	issn = {1089-5639},
	doi = {10.1021/jp074250e},
	urldate = {2023-03-20},
	abstract = {High-level ab initio calculations have been used to determine the oxidation and reduction potentials of a large number of nitroxides including derivatives of piperidine, pyrrolidine, isoindoline, and azaphenalene, substituted with COOH, NH2, NH3+, OCH3, OH, and NO2 groups, with a view to (a) identifying a low-cost theoretical procedures for the determination of electrode potentials of nitroxides and (b) studying the effect of substituents on these systems. Accurate oxidation and reduction potentials to within 40 mV (3.9 kJ mol-1) of experimental values were found using G3(MP2)-RAD//B3-LYP/6-31G(d) gas-phase energies and PCM solvation calculations at the B3-LYP/6-31G(d) level. For larger systems, an ONIOM method in which G3(MP2)-RAD calculations for the core are combined with lower-cost RMP2/6-311+G(3df,2p) calculations for the full system, was able to approximate G3(MP2)-RAD values (to within 1.6 kJ mol-1) at a fraction of the computational cost. The overall ring structure has more effect on the electrode potentials than the inclusion of substituents. Azaphenalene derivatives display the lowest oxidation potentials and least negative reduction potentials and are thus the most promising target to function as antioxidants in biological systems. Piperidine and pyrrolidine derivatives have intermediate oxidation potentials but on average pyrrolidine derivatives display more negative reduction potentials. Isoindoline derivatives show higher oxidation potentials and more negative reduction potentials. Within a ring, the substituents have a relatively small effect with electron donating groups such as amino and hydroxy groups stabilizing the oxidized species and electron withdrawing groups such as carboxy groups stabilizing the reduced species, as expected.},
	file = {/home/pierre/Zotero/storage/7649BS5J/Hodgson et al. - 2007 - One-Electron Oxidation and Reduction Potentials of.pdf;/home/pierre/Zotero/storage/V2QFGZM2/jp074250e-file001.pdf;/home/pierre/Zotero/storage/4A4IRUQY/jp074250e.html}
}

@misc{g16,
	author = {M. J. Frisch and G. W. Trucks and H. B. Schlegel and G. E. Scuseria and M. A. Robb and J. R. Cheeseman and G. Scalmani and V. Barone and G. A. Petersson and H. Nakatsuji and X. Li and M. Caricato and A. V. Marenich and J. Bloino and B. G. Janesko and R. Gomperts and B. Mennucci and H. P. Hratchian and J. V. Ortiz and A. F. Izmaylov and J. L. Sonnenberg and D. Williams-Young and F. Ding and F. Lipparini and F. Egidi and J. Goings and B. Peng and A. Petrone and T. Henderson and D. Ranasinghe and V. G. Zakrzewski and J. Gao and N. Rega and G. Zheng and W. Liang and M. Hada and M. Ehara and K. Toyota and R. Fukuda and J. Hasegawa and M. Ishida and T. Nakajima and Y. Honda and O. Kitao and H. Nakai and T. Vreven and K. Throssell and Montgomery, {Jr.}, J. A. and J. E. Peralta and F. Ogliaro and M. J. Bearpark and J. J. Heyd and E. N. Brothers and K. N. Kudin and V. N. Staroverov and T. A. Keith and R. Kobayashi and J. Normand and K. Raghavachari and A. P. Rendell and J. C. Burant and S. S. Iyengar and J. Tomasi and M. Cossi and J. M. Millam and M. Klene and C. Adamo and R. Cammi and J. W. Ochterski and R. L. Martin and K. Morokuma and O. Farkas and J. B. Foresman and D. J. Fox},
	title = {Gaussian~16 {R}evision {C}.02},
	year = {2019},
	note = {Gaussian Inc. Wallingford CT}
}


@article{coxQuadrupolemediatedDielectricResponse2021,
	title = {Quadrupole-Mediated Dielectric Response and the Charge-Asymmetric Solvation of Ions in Water},
	author = {Cox, Stephen J. and Mandadapu, Kranthi K. and Geissler, Phillip L.},
	year = {2021},
	month = jun,
	journal = {The Journal of Chemical Physics},
	volume = {154},
	number = {24},
	pages = {244502},
	issn = {0021-9606},
	doi = {10.1063/5.0051399},
	urldate = {2023-12-11},
	abstract = {Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of the solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for basic length and energy scales of ion solvation, computer simulations indicate not only its quantitative inaccuracies but also its inability to capture some basic and important aspects of microscopic polarization response. Here, we consider one such shortcoming, a failure to distinguish the solvation thermodynamics of cations from that of otherwise-identical anions, and we pursue a simple, physically inspired modification of the dielectric continuum model to address it. The adaptation is motivated by analyzing the orientational response of an isolated water molecule whose dipole is rigidly constrained. Its free energy suggests a Hamiltonian for dipole fluctuations that accounts implicitly for the influence of higher-order multipole moments while respecting constraints of molecular geometry. We propose a field theory with the suggested form, whose nonlinear response breaks the charge symmetry of ion solvation. An approximate variational solution of this theory, with a single adjustable parameter, yields solvation free energies that agree closely with simulation results over a considerable range of solute size and charge.},
	file = {/home/pierre/Zotero/storage/WJW2IKTP/Cox et al. - 2021 - Quadrupole-mediated dielectric response and the ch.pdf;/home/pierre/Zotero/storage/N9GTLF3B/Quadrupole-mediated-dielectric-response-and-the.html}
}

@article{duignanContinuumSolventModel2013,
	title = {A {{Continuum Solvent Model}} of the {{Multipolar Dispersion Solvation Energy}}},
	author = {Duignan, Timothy T. and Parsons, Drew F. and Ninham, Barry W.},
	year = {2013},
	month = aug,
	journal = {The Journal of Physical Chemistry B},
	volume = {117},
	number = {32},
	pages = {9412--9420},
	publisher = {{American Chemical Society}},
	issn = {1520-6106},
	doi = {10.1021/jp403595x},
	urldate = {2023-12-11},
	abstract = {The dispersion energy is an important contribution to the total solvation energies of ions and neutral molecules. Here, we present a new continuum model calculation of these energies, based on macroscopic quantum electrodynamics. The model uses the frequency dependent multipole polarizabilities of molecules in order to accurately calculate the dispersion interaction of a solute particle with surrounding water molecules. It includes the dipole, quadrupole, and octupole moment contributions. The water is modeled via a bulk dielectric susceptibility with a spherical cavity occupied by the solute. The model invokes damping functions to account for solute{\textendash}solvent wave function overlap. The assumptions made are very similar to those used in the Born model. This provides consistency and additivity of electrostatic and dispersion (quantum mechanical) interactions. The energy increases in magnitude with cation size, but decreases slightly with size for the highly polarizable anions. The higher order multipole moments are essential, making up more than 50\% of the dispersion solvation energy of the fluoride ion. This method provides an accurate and simple way of calculating the notoriously problematic dispersion contribution to the solvation energy. The result establishes the importance of using accurate calculations of the dispersion energy for the modeling of solvation.},
	file = {/home/pierre/Zotero/storage/VQM33CSG/Duignan et al. - 2013 - A Continuum Solvent Model of the Multipolar Disper.pdf}
}

@article{krishtalikElectrostaticIonSolvent1991,
	title = {Electrostatic Ion{\textemdash}Solvent Interaction},
	author = {Krishtalik, L. I. and Alpatova, N. M. and Ovsyannikova, E. V.},
	year = {1991},
	month = jan,
	journal = {Electrochimica Acta},
	volume = {36},
	number = {3},
	pages = {435--445},
	issn = {0013-4686},
	doi = {10.1016/0013-4686(91)85126-R},
	urldate = {2023-12-11},
	abstract = {A new method is described for determination of the electrostatic component of the free energy of ion transfer from one solvent to another. The method is based on the compensation of the solvophobic effects in the difference of the redox potentials of two oxidation steps of large compact particles. Corresponding measurements have been made for the cobaltocene and dicarbollylnickel systems. On this basis, scales of ion transfer energies and electrode potentials in different solvents have been developed. It has been shown that the transfer energy of large ions in aprotic solvents obeys the Born equation. This implies two consequences. First, it is necessary to revise the existing version of the non-local electrostatics theory which overestimates the effect of the space correlation of polarization. Second, our results provide sufficient justification for the use of the Marcus equation for calculation of the reorganization energy of the reactions of large ions and, hence, the validity of the conclusions drawn with its use (in particular, on the influence of the time of longitudinal dielectric relaxation of the medium on the electron transfer kinetics).},
	keywords = {non-aqueous solvents,non-local electrostatics,potential scales,reorganization energy,solvation energy,solvent effects in kinetics,transfer energy}
}

@article{lahiriDeterminationGibbsEnergies2003,
	title = {Determination of {{Gibbs Energies}} of {{Solvation}} of {{Monovalent Ions}} in {{Water}}, {{Methanol}} and {{Ethanol}} and {{Re-evaluation}} of the {{Interaction Energies}}},
	author = {Lahiri, S. C.},
	year = {2003},
	month = jan,
	journal = {Zeitschrift f{\"u}r Physikalische Chemie},
	volume = {217},
	number = {1},
	pages = {13--34},
	publisher = {{De Gruyter (O)}},
	issn = {2196-7156},
	doi = {10.1524/zpch.217.1.13.18964},
	urldate = {2023-12-11},
	abstract = {Single ion Gibbs energies of solvation of monovalent ions in water, methanol and ethanol with or without (ion-dipole, ion-quadrupole) interaction-terms have been determined. Widely different single ion values given in the literature usually do not include interaction terms. The method of calculation of interaction terms needs re-evaluation. The usual methods of calculation of {$\Delta$} G {\textdegree} t (H + ) values appear to be defective and {$\Delta$} G {\textdegree} t (H + ) values given in the literature appear to be too high. An alternative approach for the calculation of {$\Delta$} G {\textdegree} h or s (H + ) is suggested.},
	copyright = {De Gruyter expressly reserves the right to use all content for commercial text and data mining within the meaning of Section 44b of the German Copyright Act.},
	langid = {english}
}

@article{silvaImprovingBornEquation2024,
	title = {Improving the {{Born}} Equation: {{Origin}} of the {{Born}} Radius and Introducing Dielectric Saturation Effects},
	shorttitle = {Improving the {{Born}} Equation},
	author = {Silva, Gabriel M. and {Maribo-Mogensen}, Bj{\o}rn and Liang, Xiaodong and Kontogeorgis, Georgios M.},
	year = {2024},
	month = jan,
	journal = {Fluid Phase Equilibria},
	volume = {576},
	pages = {113955},
	issn = {0378-3812},
	doi = {10.1016/j.fluid.2023.113955},
	urldate = {2023-12-11},
	abstract = {The Born equation is a seminal model to study the solvation process of ions in solution, devised originally for ions at infinite dilution. Diverse modifications have been proposed in literature since the publication of the original work by Max Born in 1920, with varying degrees of success. In this work, we analyze and discuss various modifications to the Born equation. We verify their performance for Gibbs Free Energy, Enthalpy, and Entropy of solvation using data from a comprehensive database of 143 ions with charges from -4 to ＋4 in 26 different solvents. We show how the Born radius is a natural consequence of introducing the dielectric saturation effect in an approximate form, and therefore most of the proposed models are special cases of considering a continuous radial dependence for the dielectric constant. Finally, we propose a new analytical modification to the Born equation, which encloses the previous theoretical modifications and has a better performance than previous modifications.},
	keywords = {Born equation,Electrolytes,Gibbs free energy,Solvation},
	file = {/home/pierre/Zotero/storage/AXYYEENI/S0378381223002352.html}
}

@article{slavchovQuadrupoleTermsMaxwell2014,
	title = {Quadrupole Terms in the {{Maxwell}} Equations: {{Born}} Energy, Partial Molar Volume, and Entropy of Ions},
	shorttitle = {Quadrupole Terms in the {{Maxwell}} Equations},
	author = {Slavchov, Radomir I. and Ivanov, Tzanko I.},
	year = {2014},
	month = feb,
	journal = {The Journal of Chemical Physics},
	volume = {140},
	number = {7},
	pages = {074503},
	issn = {0021-9606},
	doi = {10.1063/1.4865878},
	urldate = {2023-12-11},
	abstract = {A new equation of state relating the macroscopic quadrupole moment density \${\textbackslash}hbox\{{\textbackslash}sf{\textbackslash}bfseries{\textbackslash}itshape Q\}\$Q to the gradient of the field {$\nabla$}E in an isotropic fluid is derived: \${\textbackslash}hbox\{{\textbackslash}sf{\textbackslash}bfseries{\textbackslash}itshape Q\}\$Q = {$\alpha$}Q({$\nabla$}E - \${\textbackslash}hbox\{{\textbackslash}sf{\textbackslash}bfseries U\}\$U{$\nabla\cdot$}E/3), where the quadrupolarizability {$\alpha$}Q is proportional to the squared molecular quadrupole moment. Using this equation of state, a generalized expression for the Born energy of an ion dissolved in quadrupolar solvent is obtained. It turns out that the potential and the energy of a point charge in a quadrupolar medium are finite. From the obtained Born energy, the partial molar volume and the partial molar entropy of a dissolved ion follow. Both are compared to experimental data for a large number of simple ions in aqueous solutions. From the comparison the value of the quadrupolar length LQ is determined, LQ = ({$\alpha$}Q/3{$\varepsilon$})1/2 = 1-4 {\AA}. Data for ion transfer from aqueous to polar oil solution are analyzed, which allowed for the determination of the quadrupolarizability of nitrobenzene.},
	file = {/home/pierre/Zotero/storage/IVH2LD9K/Quadrupole-terms-in-the-Maxwell-equations-Born.html}
}

@article{slavchovQuadrupoleTermsMaxwell2014a,
	title = {Quadrupole Terms in the {{Maxwell}} Equations: {{Debye-H{\"u}ckel}} Theory in Quadrupolarizable Solvent and Self-Salting-out of Electrolytes},
	shorttitle = {Quadrupole Terms in the {{Maxwell}} Equations},
	author = {Slavchov, Radomir I.},
	year = {2014},
	month = apr,
	journal = {The Journal of Chemical Physics},
	volume = {140},
	number = {16},
	pages = {164510},
	issn = {0021-9606},
	doi = {10.1063/1.4871661},
	urldate = {2023-12-11},
	abstract = {If the molecules of a given solvent possess significant quadrupolar moment, the macroscopic Maxwell equations must involve the contribution of the density of the quadrupolar moment to the electric displacement field. This modifies the Poisson-Boltzmann equation and all consequences from it. In this work, the structure of the diffuse atmosphere around an ion dissolved in quadrupolarizable medium is analyzed by solving the quadrupolar variant of the Coulomb-Ampere's law of electrostatics. The results are compared to the classical Debye-H{\"u}ckel theory. The quadrupolar version of the Debye-H{\"u}ckel potential of a point charge is finite even in r = 0. The ion-quadrupole interaction yields a significant expansion of the diffuse atmosphere of the ion and, thus, it decreases the Debye-H{\"u}ckel energy. In addition, since the dielectric permittivity of the electrolyte solutions depends strongly on concentration, the Born energy of the dissolved ions alters with concentration, which has a considerable contribution to the activity coefficient {$\gamma\pm$} known as the self-salting-out effect. The quadrupolarizability of the medium damps strongly the self-salting-out of the electrolyte, and thus it affects additionally {$\gamma\pm$}. Comparison with experimental data for {$\gamma\pm$} for various electrolytes allows for the estimation of the quadrupolar length of water: LQ {$\approx$} 2 {\AA}, in good agreement with previous assessments. The effect of quadrupolarizability is especially important in non-aqueous solutions. Data for the activity of NaBr in methanol is used to determine the quadrupolarizability of methanol with good accuracy.},
	file = {/home/pierre/Zotero/storage/WHDLLWVR/Quadrupole-terms-in-the-Maxwell-equations-Debye.html}
}

@article{grynovaOriginScopeLongRange2013,
	title = {Origin and {{Scope}} of {{Long-Range Stabilizing Interactions}} and {{Associated SOMO}}{\textendash}{{HOMO Conversion}} in {{Distonic Radical Anions}}},
	author = {Gryn'ova, Ganna and Coote, Michelle L.},
	year = {2013},
	month = oct,
	journal = {Journal of the American Chemical Society},
	volume = {135},
	number = {41},
	pages = {15392--15403},
	issn = {0002-7863, 1520-5126},
	doi = {10.1021/ja404279f},
	urldate = {2023-09-03},
	abstract = {High-level quantum-chemical methods have been used to study the scope and physical origin of the significant long-range stabilizing interactions between nonmutually conjugated anion and radical moieties in SOMO- HOMO converted distonic radical anions. In such species, deprotonation of the acid fragment can stabilize the remote radical by tens of kilojoules, or, analogously, formation of a stable radical (by abstraction or homolytic cleavage reactions) increases the acidity of a remote acid by several pKa units. This stabilization can be broadly classified as a new type of polar effect that originates in Coloumbic interactions but, in contrast to standard polar effects, persists in radicals with no chargeseparated (i.e., dipole) resonance contributors, is nondirectional, and hence of extremely broad scope. The stabilization upon deprotonation is largest when a highly delocalized radical is combined with an initially less stable anion (i.e., the conjugate base of a weaker acid), and is negligible for highly localized radicals and/or stable anions. The effect is largest in the gas phase and lowpolarity solvents but is quenched in water, where the anion is sufficiently stabilized. These simple rules can be employed to design various switchable compounds able to reversibly release radicals in response to pH for use in, for example, organic synthesis or nitroxide-mediated polymerization. Moreover, given its wide chemical scope, this effect is likely to influence the protonation state of many biological substrates under radical attack and may contribute to enzyme catalysis.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/CYJFVIPG/Gryn’ova and Coote - 2013 - Origin and Scope of Long-Range Stabilizing Interac.pdf}
}

@article{grynovaSwitchingRadicalStability2013,
	title = {Switching Radical Stability by {{pH-induced}} Orbital Conversion},
	author = {Gryn'ova, Ganna and Marshall, David L. and Blanksby, Stephen J. and Coote, Michelle L.},
	year = {2013},
	month = jun,
	journal = {Nature Chemistry},
	volume = {5},
	number = {6},
	pages = {474--481},
	publisher = {{Nature Publishing Group}},
	issn = {1755-4349},
	doi = {10.1038/nchem.1625},
	urldate = {2023-12-11},
	abstract = {In most radicals the singly occupied molecular orbital (SOMO) is the highest-energy occupied molecular orbital (HOMO); however, in a small number of reported compounds this is not the case. In the present work we expand significantly the scope of this phenomenon, known as SOMO{\textendash}HOMO energy-level conversion, by showing that it occurs in virtually any distonic radical anion that contains a sufficiently stabilized radical (aminoxyl, peroxyl, aminyl) non-{$\pi$}-conjugated with a negative charge (carboxylate, phosphate, sulfate). Moreover, regular orbital order is restored on protonation of the anionic fragment, and hence the orbital configuration can be switched by pH. Most importantly, our theoretical and experimental results reveal a dramatically higher radical stability and proton acidity of such distonic radical anions. Changing radical stability by 3{\textendash}4 orders of magnitude using pH-induced orbital conversion opens a variety of attractive industrial applications, including pH-switchable nitroxide-mediated polymerization, and it might be exploited in nature.},
	copyright = {2013 Springer Nature Limited},
	langid = {english},
	keywords = {Inorganic chemistry},
	file = {/home/pierre/Zotero/storage/AUQ5AXEC/Gryn'ova et al. - 2013 - Switching radical stability by pH-induced orbital .pdf}
}
@article{zhangEffectHeteroatomFunctionality2018,
	title = {Effect of Heteroatom and Functionality Substitution on the Oxidation Potential of Cyclic Nitroxide Radicals: Role of Electrostatics in Electrochemistry},
	shorttitle = {Effect of Heteroatom and Functionality Substitution on the Oxidation Potential of Cyclic Nitroxide Radicals},
	author = {Zhang, Kai and Noble, Benjamin B. and Mater, Adam C. and Monteiro, Michael J. and Coote, Michelle L. and Jia, Zhongfan},
	year = {2018},
	journal = {Physical Chemistry Chemical Physics},
	volume = {20},
	number = {4},
	pages = {2606--2614},
	issn = {1463-9076, 1463-9084},
	doi = {10.1039/C7CP07444A},
	urldate = {2023-03-21},
	abstract = {Electrostatic effects on electrochemical oxidation potentials of heteroatomic and functional substituted nitroxides were studied both experimentally and computationally.           ,                             The oxidation potential of a test set of 21 nitroxide radicals, including a number of novel compounds, has been studied experimentally in acetonitrile and correlated with theoretical calculations. It was found that both Hammett constants (               {$\sigma$}               p               ) of the substituents on the nitroxide radicals and hyperfine splitting constants of the respective nitrogen atoms (               {$\alpha$}               N               ) were well correlated to their experimental oxidation potentials. Theoretical calculations, carried out at the G3(MP2,CC)(+)//M06-2X/6-31+G(d,p) level of theory with PCM solvation corrections, were shown to reproduce experiments to within a mean absolute deviation of 33 mV, with a maximum deviation of 64 mV. The oxidation potentials of the nitroxides examined varied over 400 mV, depending on ring size and substitution. This considerable variation can be rationalised by the ability of various substituents to electrostatically stabilize the oxidised oxoammonium cation. Importantly, this can be quantified by a simple predictive relationship involving the distance scaled dipole and quadrupole moments of the analogous cyclohexyl ring. This highlights the often-overlooked role of through-space electrostatic substituent effects, even in formally neutral compounds.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/TQDY8RAR/Zhang et al. - 2018 - Effect of heteroatom and functionality substitutio.pdf}
}
@article{souleChemistryBiologyNitroxide2007,
	title = {The Chemistry and Biology of Nitroxide Compounds},
	author = {Soule, Benjamin P. and Hyodo, Fuminori and Matsumoto, Ken-ichiro and Simone, Nicole L. and Cook, John A. and Krishna, Murali C. and Mitchell, James B.},
	year = {2007},
	month = jun,
	journal = {Free Radical Biology and Medicine},
	volume = {42},
	number = {11},
	pages = {1632--1650},
	issn = {0891-5849},
	doi = {10.1016/j.freeradbiomed.2007.02.030},
	urldate = {2023-12-11},
	abstract = {Cyclic nitroxides are a diverse group of stable free radicals that have unique antioxidant properties. Because of their ability to interact with free radicals, they have been used for many years as biophysical tools. During the past 15{\textendash}20 years, however, many interesting biochemical interactions have been discovered and harnessed for therapeutic applications. Biologically relevant effects of nitroxides have been described, including their ability to degrade superoxide and peroxide, inhibit Fenton reactions, and undergo radical{\textendash}radical recombination. Cellular studies defined the activity of nitroxides in vitro. By modifying oxidative stress and altering the redox status of tissues, nitroxides have been found to interact with and alter many metabolic processes. These interactions can be exploited for therapeutic and research use, including protection against ionizing radiation, as probes in functional magnetic resonance imaging, cancer prevention and treatment, control of hypertension and weight, and protection from damage resulting from ischemia/reperfusion injury. Although much remains to be done, many applications have been well studied and some are currently being tested in clinical trials. The therapeutic and research uses of nitroxide compounds are reviewed here with a focus on the progress from initial development to modern trials.},
	keywords = {Chemoprevention,Contrast agents,Free radicals,Hypertension,Magnetic resonance imaging,Nitroxides,Oxidative stress,Radiation,Tempol},
	file = {/home/pierre/Zotero/storage/QLNMXD6M/Soule et al. - 2007 - The chemistry and biology of nitroxide compounds.pdf}
}

@article{israeliKineticsMechanismComproportionation2005,
	title = {Kinetics and Mechanism of the Comproportionation Reaction between Oxoammonium Cation and Hydroxylamine Derived from Cyclic Nitroxides},
	author = {Israeli, Avner and Patt, Miriam and Oron, Miriam and Samuni, Amram and Kohen, Ron and Goldstein, Sara},
	year = {2005},
	month = feb,
	journal = {Free Radical Biology and Medicine},
	volume = {38},
	number = {3},
	pages = {317--324},
	issn = {0891-5849},
	doi = {10.1016/j.freeradbiomed.2004.09.037},
	urldate = {2023-02-06},
	abstract = {Cyclic nitroxides demonstrate antioxidative activity in numerous in vitro and in vivo models, which frequently involves the participation of the reduced and oxidized forms of the nitroxide, namely, the hydroxylamine and oxoammonium cation. Generally, cellular reducing equivalents facilitate rapid enzymatic as well as nonenzymatic reduction of nitroxides in the tissue. On the other hand, the reaction of nitroxides with various radicals yields the highly oxidizing oxoammonium cation, which mediates the catalytic effect of nitroxides in selective oxidation of alcohols. Hence, nitroxides might act as both anti- and pro-oxidants. Therefore, the comproportionation reaction between the oxoammonium cation and the hydroxylamine might play a role in lowering the pro-oxidative activity of nitroxides. Although the comproportionation reaction has previously been studied, there is no agreement regarding its kinetic features. We investigated the reaction of the reduced forms of 2,2,6,6-tetramethylpiperidinoxyl (TPO) and 4-OH-2,2,6,6-tetramethylpiperidinoxyl (4-OH-TPO) with the oxoammonium cation derived from TPO at various pHs using rapid-mixing stopped-flow and EPR spectrometry. From the pH dependence of the reaction rate constants we determined the pK1 of the respective hydroxylamines to be 7.5 and 6.9, respectively. The reduction potentials of the hydroxylamines were determined by cyclic voltammetry, and from their dependence on pH, we obtained the same pK1 values. The rate constant of the comproportionation reaction does not exceed 20 M-1 s-1 in the physiological pH range and, therefore, cannot greatly contribute toward recycling of the nitroxides in the tissue.},
	langid = {english},
	keywords = {Antioxidants,Cyclic voltammetry,Electron paramagnetic resonance,Free radicals,Oxidative stress},
	file = {/home/pierre/Zotero/storage/2M4G6M8F/Israeli et al. - 2005 - Kinetics and mechanism of the comproportionation r.pdf;/home/pierre/Zotero/storage/LBSJ8P2D/S0891584904008329.html}
}

@article{goldsteinStructureActivityRelationship2006,
	title = {{{Structure}}-{{Activity Relationship}} of {{Cyclic Nitroxides}} as {{SOD Mimics}} and {{Scavengers}} of {{Nitrogen Dioxide}} and {{Carbonate Radicals}}},
	author = {Goldstein, Sara and Samuni, Amram and Hideg, Kalman and Merenyi, Gabor},
	year = {2006},
	month = mar,
	journal = {The Journal of Physical Chemistry A},
	volume = {110},
	number = {10},
	pages = {3679--3685},
	publisher = {{American Chemical Society}},
	issn = {1089-5639},
	doi = {10.1021/jp056869r},
	urldate = {2023-02-06},
	abstract = {Synthetic nitroxide antioxidants attenuate oxidative damage in various experimental models. Their protective effect reportedly depends on ring size and ring substituents and is greater for nitroxides having lower oxidation potential. The present study focuses on the kinetics and mechanisms of the reactions of piperidine, pyrrolidine and oxazolidine nitroxides with HO2{\textbullet}/O2{\textbullet}-, {\textbullet}NO2 and CO3{\textbullet}- radicals, which are key intermediates in many inflammatory and degenerative diseases. It is demonstrated that nitroxides are the most efficient scavengers of {\textbullet}NO2 at physiological pH (k = (3-9) {\texttimes} 108 M-1 s-1) and among the most effective metal-independent scavengers of CO3{\textbullet}- radicals (k = (2 - 6) {\texttimes} 108 M-1 s-1). Their reactivity toward HO2{\textbullet}, though not toward {\textbullet}NO2 and CO3{\textbullet}-, depends on the nature of the ring side-chain and particularly on the ring-size. All nitroxide derivatives react slowly with O2{\textbullet}- and are relatively inefficient SOD mimics at physiological pH. Even piperidine nitroxides, having the highest SOD-like activity, demonstrate a catalytic activity of about 1000-fold lower than that of native SOD at pH 7.4. The present results do not indicate any correlation between the kinetics of HO2{\textbullet}/O2{\textbullet}-, {\textbullet}NO2 and CO3{\textbullet}- removal by nitroxides and their protective activity against biological oxidative stress and emphasize the importance of target-oriented nitroxides, i.e., interaction between the biological target and specific nitroxides.},
	file = {/home/pierre/Zotero/storage/WBTMXYUM/Goldstein et al. - 2006 - Structure−Activity Relationship of Cyclic Nitroxid.pdf;/home/pierre/Zotero/storage/MZ8VPNQ8/jp056869r.html}
}

@article{morrisChemicalElectrochemicalReduction1991,
	title = {Chemical and {{Electrochemical Reduction Rates}} of {{Cyclic Nitroxides}} ({{Nitroxyls}})},
	author = {Morris, S. and Sosnovsky, G. and Hui, B. and Huber, C.O. and Rao, N.U.M. and Swartz, H.M.},
	year = {1991},
	month = feb,
	journal = {Journal of Pharmaceutical Sciences},
	volume = {80},
	number = {2},
	pages = {149--152},
	issn = {00223549},
	doi = {10.1002/jps.2600800212},
	urldate = {2023-12-11},
	langid = {english}
}


@article{blincoExperimentalTheoreticalStudies2008,
	title = {Experimental and {{Theoretical Studies}} of the {{Redox Potentials}} of {{Cyclic Nitroxides}}},
	author = {Blinco, James P. and Hodgson, Jennifer L. and Morrow, Benjamin J. and Walker, James R. and Will, Geoffrey D. and Coote, Michelle L. and Bottle, Steven E.},
	year = {2008},
	month = sep,
	journal = {The Journal of Organic Chemistry},
	volume = {73},
	number = {17},
	pages = {6763--6771},
	publisher = {{American Chemical Society}},
	issn = {0022-3263},
	doi = {10.1021/jo801099w},
	urldate = {2023-03-20},
	file = {/home/pierre/Zotero/storage/ZU5LKHT9/Blinco et al. - 2008 - Experimental and Theoretical Studies of the Redox .pdf;/home/pierre/Zotero/storage/B3GVF77X/jo801099w.html}
}
@article{pavlishchukConversionConstantsRedox2000,
	title = {Conversion Constants for Redox Potentials Measured versus Different Reference Electrodes in Acetonitrile Solutions at 25{\textdegree}{{C}}},
	author = {Pavlishchuk, Vitaly V and Addison, Anthony W},
	year = {2000},
	month = jan,
	journal = {Inorganica Chimica Acta},
	volume = {298},
	number = {1},
	pages = {97--102},
	issn = {00201693},
	doi = {10.1016/S0020-1693(99)00407-7},
	urldate = {2017-09-03},
	langid = {english},
	keywords = {Acetonitrile,Conversion constants,Electrochemistry,Ferrocene,Redox potentials,Saturated calomel electrode,Voltammetry},
	file = {/home/pierre/Zotero/storage/MBW48ZIF/1-s2.0-S0020169399004077-main.pdf;/home/pierre/Zotero/storage/WDXG4V3I/S0020169399004077.html}
}

@article{marenichUniversalSolvationModel2009,
	title = {Universal {{Solvation Model Based}} on {{Solute Electron Density}} and on a {{Continuum Model}} of the {{Solvent Defined}} by the {{Bulk Dielectric Constant}} and {{Atomic Surface Tensions}}},
	author = {Marenich, Aleksandr V. and Cramer, Christopher J. and Truhlar, Donald G.},
	year = {2009},
	month = may,
	journal = {The Journal of Physical Chemistry B},
	volume = {113},
	number = {18},
	pages = {6378--6396},
	publisher = {American Chemical Society},
	issn = {1520-6106},
	doi = {10.1021/jp810292n},
	urldate = {2023-02-06},
	abstract = {We present a new continuum solvation model based on the quantum mechanical charge density of a solute molecule interacting with a continuum description of the solvent. The model is called SMD, where the ``D'' stands for ``density'' to denote that the full solute electron density is used without defining partial atomic charges. ``Continuum'' denotes that the solvent is not represented explicitly but rather as a dielectric medium with surface tension at the solute-solvent boundary. SMD is a universal solvation model, where ``universal'' denotes its applicability to any charged or uncharged solute in any solvent or liquid medium for which a few key descriptors are known (in particular, dielectric constant, refractive index, bulk surface tension, and acidity and basicity parameters). The model separates the observable solvation free energy into two main components. The first component is the bulk electrostatic contribution arising from a self-consistent reaction field treatment that involves the solution of the nonhomogeneous Poisson equation for electrostatics in terms of the integral-equation-formalism polarizable continuum model (IEF-PCM). The cavities for the bulk electrostatic calculation are defined by superpositions of nuclear-centered spheres. The second component is called the cavity-dispersion-solvent-structure term and is the contribution arising from short-range interactions between the solute and solvent molecules in the first solvation shell. This contribution is a sum of terms that are proportional (with geometry-dependent proportionality constants called atomic surface tensions) to the solvent-accessible surface areas of the individual atoms of the solute. The SMD model has been parametrized with a training set of 2821 solvation data including 112 aqueous ionic solvation free energies, 220 solvation free energies for 166 ions in acetonitrile, methanol, and dimethyl sulfoxide, 2346 solvation free energies for 318 neutral solutes in 91 solvents (90 nonaqueous organic solvents and water), and 143 transfer free energies for 93 neutral solutes between water and 15 organic solvents. The elements present in the solutes are H, C, N, O, F, Si, P, S, Cl, and Br. The SMD model employs a single set of parameters (intrinsic atomic Coulomb radii and atomic surface tension coefficients) optimized over six electronic structure methods: M05-2X/MIDI!6D, M05-2X/6-31G*, M05-2X/6-31+G**, M05-2X/cc-pVTZ, B3LYP/6-31G*, and HF/6-31G*. Although the SMD model has been parametrized using the IEF-PCM protocol for bulk electrostatics, it may also be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space. This includes, for example, the conductor-like screening algorithm. With the 6-31G* basis set, the SMD model achieves mean unsigned errors of 0.6-1.0 kcal/mol in the solvation free energies of tested neutrals and mean unsigned errors of 4 kcal/mol on average for ions with either Gaussian03 or GAMESS.},
	file = {/home/pierre/Zotero/storage/37ZG4LN8/Marenich et al. - 2009 - Universal Solvation Model Based on Solute Electron.pdf;/home/pierre/Zotero/storage/5MIKYD78/jp810292n.html;/home/pierre/Zotero/storage/V9VRH8V9/jp810292n.html}
}

@article{lundDielectricInterpretationSpecificity2010,
	title = {Dielectric {{Interpretation}} of {{Specificity}} of {{Ion Pairing}} in {{Water}}},
	author = {Lund, Mikael and {Jagoda-Cwiklik}, Barbara and Woodward, Clifford E. and V{\'a}cha, Robert and Jungwirth, Pavel},
	year = {2010},
	month = jan,
	journal = {The Journal of Physical Chemistry Letters},
	volume = {1},
	number = {1},
	pages = {300--303},
	publisher = {American Chemical Society},
	doi = {10.1021/jz900151f},
	urldate = {2024-04-17},
	abstract = {We present a dielectric continuum model that, at a semiquantitative level, explains why ion pair formation in water is favored by like-sized ions over unlike-sized pairs. Using both classical and ab initio continuum approaches, we show that the now well-established empirical rule, the so-called ``law of matching water affinities'', can be rationalized in terms of ion solvation. Namely, pairing of differently sized ions is weakened due to a shadowing effect where the larger ion shields the smaller ion from the solvent. It is shown that this empirical law ceases to be valid for less polar solvents where strong ion-ion coulomb interactions dominate the pairing free energy. The presented model demonstrates that certain ion-specific effects, such as those connected with the Hofmeister series, can be qualitatively captured by classical continuum electrostatics, although a fully quantitative description would require explicit molecular treatment of the solvent.},
	file = {/home/pierre/Zotero/storage/FEDR83X5/Lund et al. - 2010 - Dielectric Interpretation of Specificity of Ion Pa.pdf}
}

@article{mugisaEffectIonparingKinetics2024,
	title = {Effect of Ion-Paring on the Kinetics of Redox Systems with Concentrated Supporting Electrolyte},
	author = {Mugisa, John and Chukwu, Richard and Brogioli, Doriano and La Mantia, Fabio},
	year = {2024},
	month = jan,
	journal = {Electrochimica Acta},
	volume = {473},
	pages = {143473},
	issn = {0013-4686},
	doi = {10.1016/j.electacta.2023.143473},
	urldate = {2024-05-30},
	abstract = {The electron-transfer reaction is of pivotal importance not only in electrochemistry, but also in other scientific disciplines, such as catalysis, biochemistry and biology. The kinetics of such reactions has been thoroughly investigated under ideal conditions (Butler and Volmer or Marcus theories) considering the Frumkin effects; however, the electron-transfer in concentrated electrolytes still lacks a general theory. Here we discuss the effect of the concentration of the supporting electrolyte (an inert salt) on the kinetics of three redox couples with different nominal charge: hexaammineruthenium, ferricyanide and ferrocene methanol. The redox couples are diluted but the supporting electrolyte concentration is high enough that significant deviations of the formal electrode potential from the ideality are observed; the kinetics is also altered. We propose a model in which the electrostatic interactions are described as a complexation between the redox active species and the counter-ions of the supporting electrolyte, in analogy with the treatment of the ion pairs. The model correctly fits the dependence of the formal potential and of the charge transfer resistance on the concentration, thus suggesting that the ion-transfer accompanying an electron-transfer plays a significant role in the overall reaction kinetics. This finding enables a more realistic description of the complex electron-transfer reactions occurring e.g., in electrocatalysis and catalysis, bioelectrochemistry and biochemistry, and electrochemical energy storage.},
	keywords = {Complexation potential,Electron transfer rate,Ion pairing,Supporting electrolyte},
	file = {/home/pierre/Zotero/storage/AP27C9QR/S0013468623016456.html}
}

@article{aubretUnderstandingLocalField2019,
	title = {Understanding {{Local}}-{{Field Correction Factors}} in the {{Framework}} of the {{Onsager}}-{{B{\"o}ttcher Model}}},
	author = {Aubret, Antoine and Orrit, Michel and Kulzer, Florian},
	year = {2019},
	month = feb,
	journal = {ChemPhysChem},
	volume = {20},
	number = {3},
	pages = {345--355},
	issn = {1439-4235, 1439-7641},
	doi = {10.1002/cphc.201800923},
	urldate = {2023-05-19},
	langid = {english},
	file = {/home/pierre/Zotero/storage/ABJ9FTFF/Aubret et al. - 2019 - Understanding Local‐Field Correction Factors in th.pdf}
}

@article{onsagerElectricMomentsMolecules1936,
	title = {Electric {{Moments}} of {{Molecules}} in {{Liquids}}},
	author = {Onsager, Lars},
	year = {1936},
	month = aug,
	journal = {Journal of the American Chemical Society},
	volume = {58},
	number = {8},
	pages = {1486--1493},
	publisher = {American Chemical Society},
	issn = {0002-7863},
	doi = {10.1021/ja01299a050},
	urldate = {2021-05-24},
	file = {/home/pierre/Zotero/storage/7KTL782E/Onsager - 1936 - Electric Moments of Molecules in Liquids.pdf;/home/pierre/Zotero/storage/U2J7HXUJ/ja01299a050.html}
}

@article{lewandowskiNitroxidesAntioxidantsAnticancer2017,
	title = {Nitroxides as {{Antioxidants}} and {{Anticancer Drugs}}},
	author = {Lewandowski, Marcin and Gwozdzinski, Krzysztof},
	year = {2017},
	month = nov,
	journal = {International Journal of Molecular Sciences},
	volume = {18},
	number = {11},
	pages = {2490},
	issn = {1422-0067},
	doi = {10.3390/ijms18112490},
	urldate = {2024-06-02},
	abstract = {Nitroxides are stable free radicals that contain a nitroxyl group with an unpaired electron. In this paper, we present the properties and application of nitroxides as antioxidants and anticancer drugs. The mostly used nitroxides in biology and medicine are a group of heterocyclic nitroxide derivatives of piperidine, pyrroline and pyrrolidine. The antioxidant action of nitroxides is associated with their redox cycle. Nitroxides, unlike other antioxidants, are characterized by a catalytic mechanism of action associated with a single electron oxidation and reduction reaction. In biological conditions, they mimic superoxide dismutase (SOD), modulate hemoprotein's catalase-like activity, scavenge reactive free radicals, inhibit the Fenton and Haber-Weiss reactions and suppress the oxidation of biological materials (peptides, proteins, lipids, etc.). The use of nitroxides as antioxidants against oxidative stress induced by anticancer drugs has also been investigated. The application of nitroxides and their derivatives as anticancer drugs is discussed in the contexts of breast, hepatic, lung, ovarian, lymphatic and thyroid cancers under in vivo and in vitro experiments. In this article, we focus on new natural spin-labelled derivatives such as camptothecin, rotenone, combretastatin, podophyllotoxin and others. The applications of nitroxides in the aging process, cardiovascular disease and pathological conditions were also discussed.},
	pmcid = {PMC5713456},
	pmid = {29165366},
	file = {/home/pierre/Zotero/storage/M4XR57PU/Lewandowski and Gwozdzinski - 2017 - Nitroxides as Antioxidants and Anticancer Drugs.pdf}
}

@incollection{berlinerHistoryUseNitroxides2012,
	title = {History of the {{Use}} of {{Nitroxides}} ({{Aminoxyl Radicals}}) in {{Biochemistry}}: {{Past}}, {{Present}} and {{Future}} of {{Spin Label}} and {{Probe Method}}},
	shorttitle = {History of the {{Use}} of {{Nitroxides}} ({{Aminoxyl Radicals}}) in {{Biochemistry}}},
	booktitle = {Nitroxides - {{Theory}}, {{Experiment}} and {{Applications}}},
	author = {Berliner, Lawrence J.},
	year = {2012},
	month = sep,
	publisher = {IntechOpen},
	doi = {10.5772/45779},
	urldate = {2024-05-21},
	abstract = {Open access peer-reviewed chapter},
	isbn = {978-953-51-0722-4},
	langid = {english},
	file = {/home/pierre/Zotero/storage/RLLFANCG/Berliner - 2012 - History of the Use of Nitroxides (Aminoxyl Radical.pdf}
}


@article{zhangInteractionsImidazoliumBasedIonic2016,
	title = {The {{Interactions}} between {{Imidazolium-Based Ionic Liquids}} and {{Stable Nitroxide Radical Species}}: {{A Theoretical Study}}},
	shorttitle = {The {{Interactions}} between {{Imidazolium-Based Ionic Liquids}} and {{Stable Nitroxide Radical Species}}},
	author = {Zhang, Shaoze and Wang, Guimin and Lu, Yunxiang and Zhu, Weiliang and Peng, Changjun and Liu, Honglai},
	year = {2016},
	month = aug,
	journal = {The Journal of Physical Chemistry A},
	volume = {120},
	number = {30},
	pages = {6089--6102},
	publisher = {American Chemical Society},
	issn = {1089-5639},
	doi = {10.1021/acs.jpca.6b05770},
	urldate = {2024-05-07},
	abstract = {In this work, the interactions between imidazolium-based ionic liquids and some stable radicals based on 2,2,6,6-tetramethylpiperidine-1-yloxyl (TEMPO) have been systematically investigated using density functional theory calculations at the level of M06-2x. Several different substitutions, such as hydrogen bonding formation substituent (OH) and ionic substituents (N(CH3)3+ and OSO3--), are presented at the 4-position of the spin probe, which leads to additional hydrogen bonds or ionic interactions between these substitutions and ionic liquids. The interactions in the systems of the radicals containing ionic substitutions with ionic liquids are predicted much stronger than those in the systems of neutral radicals, resulting in a significant reduction of the mobility of ionic radicals in ionic liquids. To further understand the nature of these interactions, the natural bond order, atoms in molecules, noncovalent interaction index, electron density difference, energy decomposition analysis, and charge decomposition analysis schemes were employed. The additional ionic interactions between ionic radicals and counterions in ionic liquids are dominantly contributed from the electrostatic term, while the orbital interaction plays a major role in other interactions. The results reported herein are important to understand radical processes in ionic liquids and will be very useful in the design of task-specific ionic liquids to make the processes more efficient.},
	file = {/home/pierre/Zotero/storage/AL7S6P48/Zhang et al. - 2016 - The Interactions between Imidazolium-Based Ionic L.pdf}
}

@article{jiAirStableOrganicRadicals2020,
	title = {Air-{{Stable Organic Radicals}}: {{New-Generation Materials}} for {{Flexible Electronics}}?},
	shorttitle = {Air-{{Stable Organic Radicals}}},
	author = {Ji, Lei and Shi, Junqing and Wei, Juan and Yu, Tao and Huang, Wei},
	year = {2020},
	journal = {Advanced Materials},
	volume = {32},
	number = {32},
	pages = {1908015},
	issn = {1521-4095},
	doi = {10.1002/adma.201908015},
	urldate = {2024-05-21},
	abstract = {In the last few years, air-stable organic radicals and radical polymers have attracted tremendous attention due to their outstanding performance in flexible electronic devices, including transistors, batteries, light-emitting diodes, thermoelectric and photothermal conversion devices, and among many others. The main issue of radicals from laboratory studies to real-world applications is that the number of known air-stable radicals is very limited, and the radicals that have been used as materials are even less. Here, the known and newly developed air-stable organic radicals are summarized, generalizing the way of observing air-stable radicals. The special electric and photophysical properties of organic radicals and radical polymers are interpreted, which give radicals a wide scope for various of potential applications. Finally, the exciting applications of radicals that have been achieved in flexible electronic devices are summarized. The aim herein is to highlight the recent achievements in radicals in chemistry, materials science, and flexible electronics, and further bridge the gap between these three disciplines.},
	copyright = {{\copyright} 2020 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
	langid = {english},
	keywords = {flexible electronics,fluorescence,organic radicals,semiconductors},
	file = {/home/pierre/Zotero/storage/8GRINQS5/Ji et al. - 2020 - Air-Stable Organic Radicals New-Generation Materi.pdf;/home/pierre/Zotero/storage/I6ZDH48P/adma.html}
}

@article{hanschSurveyHammettSubstituent1991,
	title = {A Survey of {{Hammett}} Substituent Constants and Resonance and Field Parameters},
	author = {Hansch, {\relax Corwin}. and Leo, A. and Taft, R. W.},
	year = {1991},
	month = mar,
	journal = {Chemical Reviews},
	volume = {91},
	number = {2},
	pages = {165--195},
	publisher = {American Chemical Society},
	issn = {0009-2665},
	doi = {10.1021/cr00002a004},
	urldate = {2024-05-24},
	file = {/home/pierre/Zotero/storage/5HQ2AU8W/Hansch et al. - 1991 - A survey of Hammett substituent constants and reso.pdf}
}


@article{leifertOrganicSynthesisUsing2023,
	title = {Organic {{Synthesis Using Nitroxides}}},
	author = {Leifert, Dirk and Studer, Armido},
	year = {2023},
	month = aug,
	journal = {Chemical Reviews},
	volume = {123},
	number = {16},
	pages = {10302--10380},
	publisher = {American Chemical Society},
	issn = {0009-2665},
	doi = {10.1021/acs.chemrev.3c00212},
	urldate = {2024-06-03},
	abstract = {Nitroxides, also known as nitroxyl radicals, are long-lived or stable radicals with the general structure R1R2N--O{$\bullet$}. The spin distribution over the nitroxide N and O atoms contributes to the thermodynamic stability of these radicals. The presence of bulky N-substituents R1 and R2 prevents nitroxide radical dimerization, ensuring their kinetic stability. Despite their reactivity toward various transient C radicals, some nitroxides can be easily stored under air at room temperature. Furthermore, nitroxides can be oxidized to oxoammonium salts (R1R2N=O+) or reduced to anions (R1R2N--O--), enabling them to act as valuable oxidants or reductants depending on their oxidation state. Therefore, they exhibit interesting reactivity across all three oxidation states. Due to these fascinating properties, nitroxides find extensive applications in diverse fields such as biochemistry, medicinal chemistry, materials science, and organic synthesis. This review focuses on the versatile applications of nitroxides in organic synthesis. For their use in other important fields, we will refer to several review articles. The introductory part provides a brief overview of the history of nitroxide chemistry. Subsequently, the key methods for preparing nitroxides are discussed, followed by an examination of their structural diversity and physical properties. The main portion of this review is dedicated to oxidation reactions, wherein parent nitroxides or their corresponding oxoammonium salts serve as active species. It will be demonstrated that various functional groups (such as alcohols, amines, enolates, and alkanes among others) can be efficiently oxidized. These oxidations can be carried out using nitroxides as catalysts in combination with various stoichiometric terminal oxidants. By reducing nitroxides to their corresponding anions, they become effective reducing reagents with intriguing applications in organic synthesis. Nitroxides possess the ability to selectively react with transient radicals, making them useful for terminating radical cascade reactions by forming alkoxyamines. Depending on their structure, alkoxyamines exhibit weak C--O bonds, allowing for the thermal generation of C radicals through reversible C--O bond cleavage. Such thermally generated C radicals can participate in various radical transformations, as discussed toward the end of this review. Furthermore, the application of this strategy in natural product synthesis will be presented.},
	file = {/home/pierre/Zotero/storage/GLKF4Q84/Leifert and Studer - 2023 - Organic Synthesis Using Nitroxides.pdf}
}

@article{tebbenNitroxidesApplicationsSynthesis2011,
	title = {Nitroxides: {{Applications}} in {{Synthesis}} and in {{Polymer Chemistry}}},
	shorttitle = {Nitroxides},
	author = {Tebben, Ludger and Studer, Armido},
	year = {2011},
	journal = {Angewandte Chemie International Edition},
	volume = {50},
	number = {22},
	pages = {5034--5068},
	issn = {1521-3773},
	doi = {10.1002/anie.201002547},
	urldate = {2024-06-03},
	abstract = {This Review describes the application of nitroxides to synthesis and polymer chemistry. The synthesis and physical properties of nitroxides are discussed first. The largest section focuses on their application as stoichiometric and catalytic oxidants in organic synthesis. The oxidation of alcohols and carbanions, as well as oxidative C=C bond-forming reactions are presented along with other typical oxidative transformations. A section is also dedicated to the extensive use of nitroxides as trapping reagents for C-centered radicals in radical chemistry. Alkoxyamines derived from nitroxides are shown to be highly useful precursors of C-centered radicals in synthesis and also in polymer chemistry. The last section discusses the basics of nitroxide-mediated radical polymerization (NMP) and also highlights new developments in the synthesis of complex polymer architectures.},
	copyright = {Copyright {\copyright} 2011 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
	langid = {english},
	keywords = {functional materials,oxidation,polymerization,radical chemistry,synthetic methods},
	file = {/home/pierre/Zotero/storage/VPRUVIRX/Tebben and Studer - 2011 - Nitroxides Applications in Synthesis and in Polym.pdf;/home/pierre/Zotero/storage/W865Z9WC/anie.html}
}


@article{prescottBiologicalRelevanceFree2017,
	title = {Biological {{Relevance}} of {{Free Radicals}} and {{Nitroxides}}},
	author = {Prescott, Christopher and Bottle, Steven E.},
	year = {2017},
	month = jun,
	journal = {Cell Biochemistry and Biophysics},
	volume = {75},
	number = {2},
	pages = {227--240},
	issn = {1559-0283},
	doi = {10.1007/s12013-016-0759-0},
	urldate = {2024-06-03},
	abstract = {Nitroxides are stable, kinetically-persistent free radicals which have been successfully used in the study and intervention of oxidative stress, a critical issue pertaining to cellular health which results from an imbalance in the levels of damaging free radicals and redox-active species in the cellular environment. This review gives an overview of some of the biological processes that produce radicals and other reactive oxygen species with relevance to oxidative stress, and then discusses interactions of nitroxides with these species in terms of the use of nitroxides as redox-sensitive probes and redox-active therapeutic agents},
	langid = {english},
	keywords = {Aminoxyl,Antioxidant,Free radical,Nitroxide,Oxidative stress,Probe,Radical,Reactive oxygen species,Redox,ROS},
	file = {/home/pierre/Zotero/storage/JGY2FQB2/Prescott and Bottle - 2017 - Biological Relevance of Free Radicals and Nitroxid.pdf}
}

@incollection{ernouldNitroxidesBatteryrelatedApplications2021,
author = {Ernould, B. and Gohy, J.-F.},
isbn = {978-1-78801-752-7},
title = "{Nitroxides in Battery-related Applications}",
booktitle = "{Nitroxides}",
publisher = {The Royal Society of Chemistry},
year = {2021},
month = {05},
abstract = "{It is now well admitted in the battery research community that the next generation of batteries following this lithium-ion battery era should enable more sustainability with respect to energy storage. The heavy metal extraction and life cycle are some of the key problems that make the current technology one of the least green components of battery-powered devices. The path leading to more sustainability could trade the current heavy metal-based compounds for more abundant and eco-friendly elements, to make, for instance, organic-based electrodes. The aim of this chapter is to provide a comprehensive overview of nitroxide-based active materials for all-organic and organic hybrid batteries. Although there are many other electrode-related applications where they could shine, the category that will be highlighted in this chapter, namely organic radical polymers, will be mostly portrayed in the context of battery-related applications. In this context, not only the benefits of such approaches but also the challenges and limitations currently at play will be presented, since this is where the research should focus its efforts in order to bring them to the fore.}",
doi = {10.1039/9781788019651-00187},
}

@article{xieNitroxideRadicalPolymers2021,
	title = {Nitroxide Radical Polymers for Emerging Plastic Energy Storage and Organic Electronics: Fundamentals, Materials, and Applications},
	shorttitle = {Nitroxide Radical Polymers for Emerging Plastic Energy Storage and Organic Electronics},
	author = {Xie, Yuan and Zhang, Kai and Yamauchi, Yusuke and Oyaizu, Kenichi and Jia, Zhongfan},
	year = {2021},
	month = mar,
	journal = {Materials Horizons},
	volume = {8},
	number = {3},
	pages = {803--829},
	publisher = {The Royal Society of Chemistry},
	issn = {2051-6355},
	doi = {10.1039/D0MH01391A},
	urldate = {2024-06-03},
	abstract = {Increasing demand for portable and flexible electronic devices requires seamless integration of the energy storage system with other electronic components. This ever-growing area has urged on the rapid development of new electroactive materials that not only possess excellent electrochemical properties but hold capabilities to be fabricated to desired shapes. Ideally, these new materials should have minimal impact on the environment at the end of their life. Nitroxide radical polymers (NRPs) with their remarkable electrochemical and physical properties stand out from diverse organic redox systems and have attracted tremendous attention for their identified applications in plastic energy storage and organic devices. In this review, we present a comprehensive summary of NRPs with respect to the fundamental electrochemical properties, design principles and fabrication methods for different types of energy storage systems and organic electronic devices. While highlighting some exciting progress on charge transfer theory and emerging applications, we end up with a discussion on the challenges and opportunities regarding the future directions of this field.},
	langid = {english}
}

@article{keDesigningStrategiesAdvanced2023,
	title = {Designing Strategies of Advanced Electrode Materials for High-Rate Rechargeable Batteries},
	author = {Ke, Jiaqi and Zhang, Yufei and Wen, Zhipeng and Huang, Song and Ye, Minghui and Tang, Yongchao and Liu, Xiaoqing and Li, Cheng Chao},
	year = {2023},
	month = feb,
	journal = {Journal of Materials Chemistry A},
	volume = {11},
	number = {9},
	pages = {4428--4457},
	publisher = {The Royal Society of Chemistry},
	issn = {2050-7496},
	doi = {10.1039/D2TA09502E},
	urldate = {2024-06-03},
	abstract = {Fast charging is considered to be a mainstream development area of rechargeable batteries with the exploitation of electric vehicle markets and portable electronics. Nevertheless, the limited range and long charging time of electric vehicles cause ``range anxiety'' for owners, which seriously hampers their widespread adoption. Because their performance is closely related to battery materials, structurally stable materials with high-rate performance and high specific capacity have become the key for the development of next-generation rechargeable batteries. This review provides an overview of advanced developed anode (Ti, Nb, carbon-based) and cathode (V-based and nitroxide radicals) materials and conductive polymer composite cathodes in rechargeable batteries in recent years and summarizes design strategies to achieve high-rate charging performance with long lifespans. The modified design strategies for overcoming the high-rate limitation of sluggish ion diffusion and low intrinsic conductivity mainly include surface coating, regulating morphology, creating defects, functionalizing group modification, chemical intercalating, and element doping. The development of charging protocols is also discussed. It is hoped that this review will provide practical information and guidance for the rational design of high-rate performance materials in the future.},
	langid = {english}
}

@article{assummaNewConductingCopolymer2020,
	title = {A {{New Conducting Copolymer Bearing Electro-Active Nitroxide Groups}} as {{Organic Electrode Materials}} for {{Batteries}}},
	author = {Assumma, L. and Kervella, Y. and Mouesca, J.-M. and Mendez, M. and Maurel, V. and Dubois, L. and Gutel, T. and Sadki, S.},
	year = {2020},
	journal = {ChemSusChem},
	volume = {13},
	number = {9},
	pages = {2419--2427},
	issn = {1864-564X},
	doi = {10.1002/cssc.201903313},
	urldate = {2024-06-03},
	abstract = {To reduce the amount of conducting additives generally required for polynitroxide-based electrodes, a stable radical (TEMPO) is combined with a conductive copolymer backbone consisting of 2,7-bisthiophene carbazole (2,7-BTC), which is characterized by a high intrinsic electronic conductivity. This work deals with the synthesis of this new polymer functionalized by a redox nitroxide. Fine structural characterization using electron paramagnetic resonance (EPR) techniques established that: 1) the nitroxide radicals are properly attached to the radical chain (continuous wave EPR) and 2) the polymer chain has very rigid conformations leading to a set of well-defined distances between first neighboring pairs of nitroxides (pulsed EPR). The redox group combined with the electroactive polymer showed not only a very high electrochemical reversibility but also a perfect match of redox potentials between the de-/doping reaction of the bisthiophene carbazole backbone and the redox activity of the nitroxide radical. This new organic electrode shows a stable capacity (about 60 mAh g-1) and enables a strong reduction in the amount of carbon additive due to the conducting-polymer skeleton.},
	copyright = {{\copyright} 2020 Wiley-VCH Verlag GmbH \& Co. KGaA, Weinheim},
	langid = {english},
	keywords = {batteries,conducting polymers,organic electrodes,redox reactions,TEMPO derivatives},
	file = {/home/pierre/Zotero/storage/75RN597G/Assumma et al. - 2020 - A New Conducting Copolymer Bearing Electro-Active .pdf}
}

@article{friebeSustainableEnergyStorage2019,
	title = {Sustainable {{Energy Storage}}: {{Recent Trends}} and {{Developments}} toward {{Fully Organic Batteries}}},
	shorttitle = {Sustainable {{Energy Storage}}},
	author = {Friebe, Christian and {Lex-Balducci}, Alexandra and Schubert, Ulrich S.},
	year = {2019},
	journal = {ChemSusChem},
	volume = {12},
	number = {18},
	pages = {4093--4115},
	issn = {1864-564X},
	doi = {10.1002/cssc.201901545},
	urldate = {2024-06-03},
	abstract = {In times of spreading mobile devices, organic batteries represent a promising approach to replace the well-established lithium-ion technology to fulfill the growing demand for small, flexible, safe, as well as sustainable energy storage solutions. In the last years, large efforts have been made regarding the investigation and development of batteries that use organic active materials since they feature superior properties compared to metal-based, in particular lithium-based, energy-storage systems in terms of flexibility and safety as well as with regard to resource availability and disposal. This Review compiles an overview over the most recent studies on the topic. It focuses on the different types of applied active materials, covering both known systems that are optimized and novel structures that aim at being established.},
	copyright = {{\copyright} 2019 The Authors. Published by Wiley-VCH Verlag GmbH \& Co. KGaA.},
	langid = {english},
	keywords = {electrochemistry,energy storage,hybrid metal-organic batteries,organic batteries,redox chemistry},
	file = {/home/pierre/Zotero/storage/TD7YV68P/Friebe et al. - 2019 - Sustainable Energy Storage Recent Trends and Deve.pdf}
}

@article{nakaharaRechargeableBatteriesOrganic2002,
	title = {Rechargeable Batteries with Organic Radical Cathodes},
	author = {Nakahara, K and Iwasa, S and Satoh, M and Morioka, Y and Iriyama, J and Suguro, M and Hasegawa, E},
	year = {2002},
	month = jun,
	journal = {Chemical Physics Letters},
	volume = {359},
	number = {5},
	pages = {351--354},
	issn = {0009-2614},
	doi = {10.1016/S0009-2614(02)00705-4},
	urldate = {2024-06-03},
	abstract = {The first known application of stable radicals for energy storage systems is presented. A stable nitroxyl polyradical, poly (2,2,6,6-tetramethylpiperidinyloxy methacrylate) (PTMA) has been synthesized and applied to the cathode active materials in rechargeable batteries. These fabricated batteries have demonstrated an average discharge voltage of 3.5 V and a discharge capacity of 77 Ah/kg, which corresponds to 70\% of the theoretical capacity. It should be noted that the capacity remains unchanged for over 500 cycles of charging and discharging at a high current density of 1.0mA/cm2. Stable radicals promise to open new fields of use for plastic batteries.},
	file = {/home/pierre/Zotero/storage/MBKMV4CX/S0009261402007054.html}
}


@incollection{okaRadicalPolymersRechargeable2020a,
	title = {Radical {{Polymers}} for {{Rechargeable Batteries}}},
	booktitle = {Redox {{Polymers}} for {{Energy}} and {{Nanomedicine}}},
	author = {Oka, Kouki and Nishide, Hiroyuki},
	editor = {Casado, Nerea and Mecerreyes, David},
	year = {2020},
	publisher = {The Royal Society of Chemistry},
	doi = {10.1039/9781788019743-00137},
	urldate = {2024-06-03},
	abstract = {Radical polymers are one of the redox polymers and bear robust radical molecules per repeating unit. Some of the radical polymers are characterized by the rapid and reversible one-electron redox ability of the radical sites. A typical example is poly(2,2,6,6-tetramethylpiperidinyloxy methacrylate), which has a very positive redox potential. The combination of the high density of radical redox sites and the amorphous plasticized state coexisting with a small quantity of electrolytes allows for a rapid self-exchange reaction among the sites driven by a steep concentration gradient, which leads to efficient charge transport and storage throughout the polymers. The chemical bistability of the reduced and oxidized species of radical polymers permits an ultimate energy density and durable cyclability during charging and discharging. Lithium-ion and all-organic batteries have thus been fabricated using radical polymers as electrode-active materials. The output voltage of the batteries is constant, corresponding to their redox potential difference, and can be tuned by the molecular design. The batteries provide burst power, which also allows instant full charging in a few seconds. The syntheses of radical polymers and various types of radical polymer batteries are described herein, with their future perspectives.},
	isbn = {978-1-78801-871-5}
}

@article{sugaCathodeAnodeActivePoly2007,
	title = {Cathode- and {{Anode-Active Poly}}(Nitroxylstyrene)s for {{Rechargeable Batteries}}:\, p- and n-{{Type Redox Switching}} via {{Substituent Effects}}},
	shorttitle = {Cathode- and {{Anode-Active Poly}}(Nitroxylstyrene)s for {{Rechargeable Batteries}}},
	author = {Suga, Takeo and Pu, Yong-Jin and Kasatori, Shinji and Nishide, Hiroyuki},
	year = {2007},
	month = may,
	journal = {Macromolecules},
	volume = {40},
	number = {9},
	pages = {3167--3173},
	publisher = {American Chemical Society},
	issn = {0024-9297},
	doi = {10.1021/ma0628578},
	urldate = {2024-06-03},
	abstract = {Three polystyrenes bearing redox-active nitroxide radical(s) in each repeating unit, poly[4-(N-tert-butyl-N-oxylamino)styrene] (1), poly[3,5-di(N-tert-butyl-N-oxylamino)styrene] (2), and poly[4-(N-tert-butyl-N-oxylamino)-3-trifluoromethylstyrene] (3), were synthesized via free radical polymerization of protected precursor styrenic derivatives and subsequent chemical oxidation. The radicals in these polymers were robust at ambient conditions, and the polymers possessed radical densities of 2.97 {\texttimes} 1021, 4.27 {\texttimes} 1021, and 1.82 {\texttimes} 1021 unpaired electrons/g for 1-3, respectively, resulting in an electrode-active material with a high charge/discharge capacity. Particularly, the dinitroxide functional polymer 2 possessed the highest radical density. Cyclic voltammetry of the poly(nitroxylstyrene) 1 revealed a reversible redox at 0.74 V vs Ag/AgCl, which was assigned to the oxidation of the nitroxide radical to form the oxoammonium cation (p-type doped state). On the other hand, the poly(nitroxylstyrene) ortho-substituted with the electron-withdrawing trifluoromethyl group 3 showed a reversible redox at -0.76 V, ascribed to the n-type redox pair between the nitroxide radical and the aminoxy anion. Thus, the nitroxide radical polymer could be switched from p-type material suitable for a cathode to n-type material (anode-active) via altering the electron-withdrawing character of the substituents on the poly(nitroxylstyrene). This is the first report of an n-type radical polymer and the first report of using substituent effects to switch the redox behavior of the polymer. This versatile switching ability enables these polymers to function as components of metal-free electrodes in rechargeable batteries.},
	file = {/home/pierre/Zotero/storage/XGTKUQ63/Suga et al. - 2007 - Cathode- and Anode-Active Poly(nitroxylstyrene)s f.pdf}
}

@article{wylieIncreasedStabilityNitroxide2019b,
	title = {Increased Stability of Nitroxide Radicals in Ionic Liquids: More than a Viscosity Effect},
	shorttitle = {Increased Stability of Nitroxide Radicals in Ionic Liquids},
	author = {Wylie, Luke and Seeger, Zoe L. and Hancock, Amber N. and Izgorodina, Ekaterina I.},
	year = {2019},
	month = feb,
	journal = {Physical Chemistry Chemical Physics},
	volume = {21},
	number = {6},
	pages = {2882--2888},
	publisher = {The Royal Society of Chemistry},
	issn = {1463-9084},
	doi = {10.1039/C8CP04854A},
	urldate = {2024-06-03},
	abstract = {Radical stability has been subject to continuous research due to its importance in polymerization as well as in all-organic batteries. Recently, the SOMO--HOMO conversion was identified as the main factor in controlling the stability of distonic radicals, for which the negative charge resides on the same molecule. Based on this finding, the idea of ionic liquids stabilizing radicals was hypothesized in this study. A series of ionic liquids were tested in EPR measurements of the 3-carboxy-2,2,5,5-tetramethyl-pyrroline-1-oxyl. Unusually high rotational diffusion constants ({$\tau$}R), 4 times larger compared to conventional media such as dichloromethane (DCM), were recorded at room temperature. This finding could only be explained by a strong interaction existing between the radical and ionic liquid ions, which was confirmed with quantum chemical calculations, with interaction energies falling between -17.1 kJ mol-1 for tetramethylphosphonium tetrafluoroborate and -85.6 kJ mol-1 for 1,3-dimethylimidazolium triflate. Elevated temperature measurements performed at 80 {$^\circ$}C reduced the viscosity of the ionic liquids to that of DCM, while the {$\tau$}R values remained relatively high, thus further confirming that the rotational hindrance occurred due to radical--ionic liquid interactions. The calculated interaction energies between the radical and ionic liquids ions were also found to correlate well with experimental rotational diffusion constants, thus offering us a valuable tool in tailoring ionic liquids for enhanced stability of nitroxide radicals. The findings of this study showcase the ability of ionic liquids to reduce reactivity of nitroxides without the need for any chemical modification of the radical.},
	langid = {english},
	file = {/home/pierre/Zotero/storage/TTLEI938/Wylie et al. - 2019 - Increased stability of nitroxide radicals in ionic.pdf}
}

@article{armandIonicliquidMaterialsElectrochemical2009,
	title = {Ionic-Liquid Materials for the Electrochemical Challenges of the Future},
	author = {Armand, Michel and Endres, Frank and MacFarlane, Douglas R. and Ohno, Hiroyuki and Scrosati, Bruno},
	year = {2009},
	month = aug,
	journal = {Nature Materials},
	volume = {8},
	number = {8},
	pages = {621--629},
	publisher = {Nature Publishing Group},
	issn = {1476-4660},
	doi = {10.1038/nmat2448},
	urldate = {2024-06-03},
	abstract = {Ionic liquids are room-temperature molten salts, composed mostly of organic ions that may undergo almost unlimited structural variations. This review covers the newest aspects of ionic liquids in applications where their ion conductivity is exploited; as electrochemical solvents for metal/semiconductor electrodeposition, and as batteries and fuel cells where conventional media, organic solvents (in batteries) or water (in polymer-electrolyte-membrane fuel cells), fail. Biology and biomimetic processes in ionic liquids are also discussed. In these decidedly different materials, some enzymes show activity that is not exhibited in more traditional systems, creating huge potential for bioinspired catalysis and biofuel cells. Our goal in this review is to survey the recent key developments and issues within ionic-liquid research in these areas. As well as informing materials scientists, we hope to generate interest in the wider community and encourage others to make use of ionic liquids in tackling scientific challenges.},
	copyright = {2009 Springer Nature Limited},
	langid = {english},
	keywords = {Biomaterials,Condensed Matter Physics,general,Materials Science,Nanotechnology,Optical and Electronic Materials}
}

@article{strehmelRadicalsIonicLiquids2012,
	title = {Radicals in {{Ionic Liquids}}},
	author = {Strehmel, Veronika},
	year = {2012},
	journal = {ChemPhysChem},
	volume = {13},
	number = {7},
	pages = {1649--1663},
	issn = {1439-7641},
	doi = {10.1002/cphc.201100982},
	urldate = {2024-06-03},
	abstract = {Stable radicals and recombination of photogenerated lophyl radicals are investigated in ionic liquids. The 2,2,6,6-tetramethylpiperidine-1-yloxyl derivatives contain various substituents at the 4-position to the nitroxyl group, including hydrogen-bond-forming or ionic substituents that undergo additional interactions with the individual ions of the ionic liquids. Some of these spin probes contain similar ions to ionic liquids to avoid counter-ion exchange with the ionic liquid. Depending on the ionic liquid anion, the Stokes--Einstein theory or the Spernol--Gierer--Wirtz theory can be applied to describe the temperature dependence of the average rotational correlation time of the spin probe in the ionic liquids. Furthermore, the spin probes give information about the micropolarity of the ionic liquids. In this context the substituent at the 4-position to the nitroxyl group plays a significant role. Covalent bonding of a spin probe to the imidazolium ion results in bulky spin probes that are strongly immobilized in the ionic liquid. Furthermore, lophyl radical recombination in the dark, which is chosen to understand the dynamics of bimolecular reactions in ionic liquids, shows a slow process at longer timescale and a rise time at a shorter timescale. Although various reactions may contribute to the slower process during lophyl radical recombination, it follows a second-order kinetics that does not clearly show solvent viscosity dependence. However, the rise time, which may be attributed to radical pair formation, increases with increasing solvent viscosity.},
	copyright = {Copyright {\copyright} 2012 WILEY-VCH Verlag GmbH \& Co. KGaA, Weinheim},
	langid = {english},
	keywords = {ionic liquids,micropolarity,microviscosity,radicals,spin probes},
	file = {/home/pierre/Zotero/storage/4KSZANKE/Strehmel - 2012 - Radicals in Ionic Liquids.pdf}
}

@article{torricellaNitroxideSpinLabels2021,
	title = {Nitroxide Spin Labels and {{EPR}} Spectroscopy: {{A}} Powerful Association for Protein Dynamics Studies},
	shorttitle = {Nitroxide Spin Labels and {{EPR}} Spectroscopy},
	author = {Torricella, F. and Pierro, A. and Mileo, E. and Belle, V. and Bonucci, A.},
	year = {2021},
	month = jul,
	journal = {Biochimica et Biophysica Acta (BBA) - Proteins and Proteomics},
	volume = {1869},
	number = {7},
	pages = {140653},
	issn = {1570-9639},
	doi = {10.1016/j.bbapap.2021.140653},
	urldate = {2024-06-03},
	abstract = {Site-Directed Spin Labelling (SDSL) technique is based on the attachment of a paramagnetic label onto a specific position of a protein (or other bio-molecules) and the subsequent study by Electron Paramagnetic Resonance (EPR) spectroscopy. In particular, continuous-wave EPR (cw-EPR) spectra can detect the local conformational dynamics for proteins under various conditions. Moreover, pulse-EPR experiments on doubly spin-labelled proteins allow measuring distances between spin centres in the 1.5--8~nm range, providing information about structures and functions. This review focuses on SDSL-EPR spectroscopy as a structural biology tool to investigate proteins using nitroxide labels. The versatility of this spectroscopic approach for protein structural characterization has been demonstrated through the choice of recent studies. The main aim is to provide a general overview of the technique, particularly for non-experts, to spread the applicability of this technique in various fields of structural biology.},
	keywords = {DEER,EPR,In-cell EPR,Nitroxide radicals,SDSL},
	file = {/home/pierre/Zotero/storage/UWE4Q7GU/S1570963921000595.html}
}


@article{xiaoMolecularDebyeHuckelApproach2014,
	title = {A Molecular {{Debye-H{\"u}ckel}} Approach to the Reorganization Energy of Electron Transfer Reactions in an Electric Cell},
	author = {Xiao, Tiejun and Song, Xueyu},
	year = {2014},
	month = oct,
	journal = {The Journal of Chemical Physics},
	volume = {141},
	number = {13},
	pages = {134104},
	issn = {0021-9606},
	doi = {10.1063/1.4896763},
	urldate = {2024-06-03},
	abstract = {Electron transfer near an electrode immersed in ionic fluids is studied using the linear response approximation, namely, mean value of the vertical energy gap can be used to evaluate the reorganization energy, and hence any linear response model that can treat Coulomb interactions successfully can be used for the reorganization energy calculation. Specifically, a molecular Debye-H{\"u}ckel theory is used to calculate the reorganization energy of electron transfer reactions in an electric cell. Applications to electron transfer near an electrode in molten salts show that the reorganization energies from our molecular Debye-H{\"u}ckel theory agree well with the results from MD simulations.},
	file = {/home/pierre/Zotero/storage/YTRZEB7C/Xiao and Song - 2014 - A molecular Debye-Hückel approach to the reorganiz.pdf;/home/pierre/Zotero/storage/4KK5CRXD/A-molecular-Debye-Huckel-approach-to-the.html}
}

@article{xiaoReorganizationEnergyElectron2013,
	title = {Reorganization Energy of Electron Transfer Processes in Ionic Fluids: {{A}} Molecular {{Debye-H{\"u}ckel}} Approach},
	shorttitle = {Reorganization Energy of Electron Transfer Processes in Ionic Fluids},
	author = {Xiao, Tiejun and Song, Xueyu},
	year = {2013},
	month = mar,
	journal = {The Journal of Chemical Physics},
	volume = {138},
	number = {11},
	pages = {114105},
	issn = {0021-9606},
	doi = {10.1063/1.4794790},
	urldate = {2024-06-03},
	abstract = {The reorganization energy of electron transfer processes in ionic fluids is studied under the linear response approximation using a molecule Debye-H{\"u}ckel theory. Reorganization energies of some model reactants of electron transfer reactions in molten salts are obtained from molecular simulations and a molecule Debye-H{\"u}ckel approach. Good agreements between simulation results and the results from our theoretical calculations using the same model Hamiltonian are found. Applications of our theory to electron transfer reactions in room temperature ionic liquids further demonstrate that our theoretical approach presents a reliable and accurate methodology for the estimation of reorganization energies of electron transfer reactions in ionic fluids.},
	file = {/home/pierre/Zotero/storage/2GBQM37I/Xiao and Song - 2013 - Reorganization energy of electron transfer process.pdf;/home/pierre/Zotero/storage/RQDM7K5V/Reorganization-energy-of-electron-transfer.html}
}

@article{marcusIonPairing2006,
	title = {Ion {{Pairing}}},
	author = {Marcus, Yizhak and Hefter, Glenn},
	year = {2006},
	month = nov,
	journal = {Chemical Reviews},
	volume = {106},
	number = {11},
	pages = {4585--4621},
	publisher = {American Chemical Society},
	issn = {0009-2665},
	doi = {10.1021/cr040087x},
	urldate = {2024-04-17},
	file = {/home/pierre/Zotero/storage/DS7YGMCH/Marcus and Hefter - 2006 - Ion Pairing.pdf}
}

@article{mehtaTheoreticalInvestigationRedox2007,
	title = {Theoretical Investigation of Redox Species in Condensed Phase},
	author = {Mehta, Nital and Datta, Sambhu N.},
	year = {2007},
	month = sep,
	journal = {Journal of Chemical Sciences},
	volume = {119},
	number = {5},
	pages = {501--508},
	issn = {0253-4134, 0973-7103},
	doi = {10.1007/s12039-007-0063-z},
	urldate = {2024-04-17},
	abstract = {We give a detailed description of the use of explicit as well as implicit solvation treatments to compute the reduction potentials of biomolecules in a medium. The explicit solvent method involves quantum mechanical/molecular mechanics (QM/MM) treatment of the solvated moiety followed by a Monte--Carlo (MC) simulation of the primary solvent layer. The QM task for considerably large biomolecules is normally carried out by density functional treatment (DFT) along with the MM-assisted evaluation of the most stable configuration for the primary layer and biomolecule complex. The MC simulation accounts for the dynamics of the associated solvent molecules. Contributions of the solvent molecules of the bulk towards the absolute free energy change of the reductive process are incorporated in terms of the Born energy of ion-dielectric interaction, the Onsager energy of dipole--dielectric interaction and the Debye--H{\"u}ckel energy of ion-ionic cloud interaction. In the implicit solvent treatment, one employs the polarizable continuum model (PCM). Thus the contribution of all the solvent molecules towards the free energy change are incorporated by considering the whole solvent as a dielectric continuum.},
	copyright = {http://www.springer.com/tdm},
	langid = {english},
	file = {/home/pierre/Zotero/storage/M8NK8IXI/Mehta and Datta - 2007 - Theoretical investigation of redox species in cond.pdf}
}


@article{quAccurateModelingEffect2016,
	title = {Toward {{Accurate Modeling}} of the {{Effect}} of {{Ion-Pair Formation}} on {{Solute Redox Potential}}},
	author = {Qu, Xiaohui and Persson, Kristin A.},
	year = {2016},
	month = sep,
	journal = {Journal of Chemical Theory and Computation},
	volume = {12},
	number = {9},
	pages = {4501--4508},
	publisher = {American Chemical Society},
	issn = {1549-9618},
	doi = {10.1021/acs.jctc.6b00289},
	urldate = {2024-04-17},
	abstract = {A scheme to model the dependence of a solute redox potential on the supporting electrolyte is proposed, and the results are compared to experimental observations and other reported theoretical models. An improved agreement with experiment is exhibited if the effect of the supporting electrolyte on the redox potential is modeled through a concentration change induced via ion pair formation with the salt, rather than by only considering the direct impact on the redox potential of the solute itself. To exemplify the approach, the scheme is applied to the concentration-dependent redox potential of select molecules proposed for nonaqueous flow batteries. However, the methodology is general and enables rational computational electrolyte design through tuning of the operating window of electrochemical systems by shifting the redox potential of its solutes; including potentially both salts as well as redox active molecules.},
	file = {/home/pierre/Zotero/storage/TI2LVDTF/Qu and Persson - 2016 - Toward Accurate Modeling of the Effect of Ion-Pair.pdf}
}

@article{taherkhaniInvestigationIonPairs2022,
	title = {Investigation of Ion Pairs in Electrochemical Ferrocene Methanol --{{Ferrocenium}} Methanol System in Presence of Supporting Electrolyte},
	author = {Taherkhani, Farid},
	year = {2022},
	month = nov,
	journal = {Electrochimica Acta},
	volume = {431},
	pages = {141014},
	issn = {0013-4686},
	doi = {10.1016/j.electacta.2022.141014},
	urldate = {2024-04-17},
	abstract = {Density functional theory (DFT) has been applied to consider ion pair formation in ferrocenium methanol and ferrocene methanol aqueous solutions in the presence of a supporting electrolyte. Based on DFT calculation, the free energy of all species is calculated to evaluation the equilibrium constant. Henry constant of electrochemical ion pair species has been calculated based on transfer Gibbs free energy and combination free energy. DFT calculation in water solvent has been extended to calculate electrode potential as a function of supporting electrolyte. Polarizable continuum model (PCM) is applied for calculating HOMO and LUMO orbitals for ferrocenium methanol - chloride ion pair. DFT-PCM calculation has been done to get chemical structure of ion pair and all electrochemical species. DFT-PCM calculation shows that ion pair reaction between ferrocenium methanol and Cl- ion is an exothermic process. Theoretical DFT calculation results regarding chemical bond length and standard electrical potential of ferrocenium methanol to ferrocene methanol versus standard hydrogen electrode are agreement to the experimental result.},
	keywords = {Ferrocene Methanol -Ferrocenium Methanol system,Solvent DFT,Supporting Electrolyte},
	file = {/home/pierre/Zotero/storage/VKNU9NC7/Taherkhani - 2022 - Investigation of ion pairs in electrochemical ferr.pdf;/home/pierre/Zotero/storage/DYDRWVKJ/S0013468622011719.html}
}

@article{vandevondeleRedoxFreeEnergies2007,
	title = {Redox Free Energies and One-Electron Energy Levels in Density Functional Theory Based Ab Initio Molecular Dynamics},
	author = {VandeVondele, Joost and Ayala, Regla and Sulpizi, Marialore and Sprik, Michiel},
	year = {2007},
	month = sep,
	journal = {Journal of Electroanalytical Chemistry},
	series = {Theoretical and {{Computational Electrochemistry}}},
	volume = {607},
	number = {1},
	pages = {113--120},
	issn = {1572-6657},
	doi = {10.1016/j.jelechem.2007.01.009},
	urldate = {2023-02-27},
	abstract = {The density functional theory based ab initio molecular dynamics method combines electronic structure calculation and statistical mechanics and should, therefore, ideally be a tool for ``first principle'' computation of redox free energies in the sense that the redox active solutes and solvent are treated at the same level of theory. In this paper, we give a brief outline how such an approach can be implemented in the framework of the Marcus theory of electron transfer. The method is illustrated and validated using results of previous work. We then continue with a theoretical analysis of the correlation between the energies of one-electron states and redox potentials exploiting the separation in vertical ionization and reorganization contributions inherent in Marcus theory. Testing this relation on the limited set of reactions investigated sofar we find that it is satisfied within the uncertainties of the computation.},
	langid = {english},
	keywords = {Density functional theory,Electronic structure,Marcus theory,Molecular dynamics,Redox potentials},
	file = {/home/pierre/Zotero/storage/FJXVP3Q6/VandeVondele et al. - 2007 - Redox free energies and one-electron energy levels.pdf;/home/pierre/Zotero/storage/ZQZS6P74/S0022072807000423.html}
}

@article{flores-leonarFurtherInsightsDFT2017,
	title = {Further Insights in {{DFT}} Calculations of Redox Potential for Iron Complexes: {{The}} Ferrocenium/Ferrocene System},
	shorttitle = {Further Insights in {{DFT}} Calculations of Redox Potential for Iron Complexes},
	author = {{Flores-Leonar}, Martha M. and {Moreno-Esparza}, Rafael and {Ugalde-Sald{\'i}var}, V{\'i}ctor M. and {Amador-Bedolla}, Carlos},
	year = {2017},
	month = jan,
	journal = {Computational and Theoretical Chemistry},
	volume = {1099},
	pages = {167--173},
	issn = {2210-271X},
	doi = {10.1016/j.comptc.2016.11.023},
	urldate = {2024-06-03},
	abstract = {We report DFT calculations of the redox potential for the ferrocenium/ferrocene couple in acetonitrile. This system is generally used as an internal reference for non-aqueous solutions and is commonly used for redox potential determination of metal complexes. The set of functionals evaluated includes PBE, B3LYP, M05, M06, M06L and {$\omega$}B97X-D along with different basis sets. Solvent effects were considered through PCM and SMD continuum models. Also, the multireference character of the system was tested. For all functionals considered structural and energetic analysis were performed in order to explain the calculated redox potentials. Results of multireference test show that a single reference treatment is adequate. A comparison between calculated and experimental parameters suggests that {$\omega$}B97X-D functional in combination with SDD/cc-pVTZ basis functions and the PCM solvation model provides the best description of the redox potential and the structural and energetic parameters. Thus, a confident prediction of redox potential for the Fc+/Fc system was obtained (0.685V/SHE vs an experimental range of 0.624--0.650V/SHE), which shows new insights for the widespread use of DFT calculations in the study of redox potentials for similar systems.},
	keywords = {DFT calculations,Ferrocene,Ferrocenium,Redox potential},
	file = {/home/pierre/Zotero/storage/GK7HPJJY/S2210271X16304777.html}
}


@article{makosModelingAbsoluteRedox2022,
	title = {Modeling {{Absolute Redox Potentials}} of {{Ferrocene}} in the {{Condensed Phase}}},
	author = {Mako{\'s}, Ma{\l}gorzata Zofia and Gurunathan, Pradeep Kumar and Raugei, Simone and Kowalski, Karol and Glezakou, Vassiliki-Alexandra and Rousseau, Roger},
	year = {2022},
	month = oct,
	journal = {The Journal of Physical Chemistry Letters},
	volume = {13},
	number = {42},
	pages = {10005--10010},
	issn = {1948-7185, 1948-7185},
	doi = {10.1021/acs.jpclett.2c02447},
	urldate = {2023-01-11},
	langid = {english},
	file = {/home/pierre/Zotero/storage/K2B9C4BC/Makoś et al. - 2022 - Modeling Absolute Redox Potentials of Ferrocene in.pdf}
}

@article{namazianBenchmarkCalculationsAbsolute2010,
	title = {Benchmark {{Calculations}} of {{Absolute Reduction Potential}} of {{Ferricinium}}/{{Ferrocene Couple}} in {{Nonaqueous Solutions}}},
	author = {Namazian, Mansoor and Lin, Ching Yeh and Coote, Michelle L.},
	year = {2010},
	month = sep,
	journal = {Journal of Chemical Theory and Computation},
	volume = {6},
	number = {9},
	pages = {2721--2725},
	publisher = {American Chemical Society},
	issn = {1549-9618},
	doi = {10.1021/ct1003252},
	urldate = {2022-11-08},
	abstract = {High-level ab initio molecular orbital theory is used to obtain benchmark values for the ferricenium/ferrocene (Fc+/Fc) couple, the IUPAC recommended reference electrode for nonaqueous solution. The gas-phase ionization energy of ferrocene is calculated using the high-level composite method, G3(MP2)-RAD, and two higher-level variants of this method. These latter methods incorporate corrections for core correlation and, in the case of the highest level considered, use (RO)CCSD(T)/6-311+G(d,p) in place of (RO)CCSD(T)/6-31G(d) as the base level of theory. All methods provide good agreement with one another and the corresponding experimental values. Solvation energies have been calculated using PCM, CPCM, SMD, and COSMO-RS. Using G3(MP2)-RAD-Full-TZ gas-phase energies and COSMO-RS solvation energies, the absolute redox potentials of the Fc+/Fc couple have been calculated as 4.988, 4.927, and 5.043 V in acetonitrile, 1,2-dichloroethane, and dimethylsulfoxide solutions, respectively.},
	file = {/home/pierre/Zotero/storage/TRB3TKRQ/Namazian et al. - 2010 - Benchmark Calculations of Absolute Reduction Poten.pdf;/home/pierre/Zotero/storage/4BAGBMSW/ct1003252.html}
}

@article{maierG4AccuracyDFT2020,
	title = {G4 Accuracy at {{DFT}} Cost: Unlocking Accurate Redox Potentials for Organic Molecules Using Systematic Error Cancellation},
	shorttitle = {G4 Accuracy at {{DFT}} Cost},
	author = {Maier, Sarah and Thapa, Bishnu and Raghavachari, Krishnan},
	year = {2020},
	month = feb,
	journal = {Physical Chemistry Chemical Physics},
	volume = {22},
	number = {8},
	pages = {4439--4452},
	publisher = {The Royal Society of Chemistry},
	issn = {1463-9084},
	doi = {10.1039/C9CP06622E},
	urldate = {2024-06-03},
	abstract = {The redox potential is a powerful thermodynamic and kinetic tool used to predict numerous chemical and biochemical mechanisms. However, despite the improving predictive power of density functional theory (DFT), chemically accurate theoretical redox potentials are often difficult to achieve with DFT. For example, calculated redox potentials are sensitive to density functional choice and often fall short of the desired accuracy. Thus, ranges of errors for computed redox potentials between different density functionals can become quite large. The current study presents a cost-effective protocol that utilizes effective error cancellation schemes in order to accurately predict the redox potentials of a wide range of organic molecules. This computational protocol, called CBH-Redox, is an extension of the connectivity-based hierarchy (CBH) method, and produces thermochemical data with near-G4 accuracy. Herein, we test the CBH-Redox protocol against both experimental and G4 reference values and compare these results to DFT alone. Considering 46 C, O, N, F, Cl, and S atom-containing molecules, when using the CBH-Redox correction scheme, the MAEs for all eight density functionals tested are within the 0.09 V target accuracy versus both experiment and G4. Moreover, CBH-Redox achieves an impressive accuracy, with a MAE of 0.05 V or below when compared to G4 for six of the eight density functionals tested. In addition, when the CBH correction is applied, the error range across all functionals tested decreases from 0.12 V to about 0.05 V versus G4, and from 0.13 V to 0.04 V versus experiment.},
	langid = {english}
}

@article{pappFourFacesInteraction2017,
	title = {Four Faces of the Interaction between Ions and Aromatic Rings},
	author = {Papp, D{\'o}ra and Rov{\'o}, Petra and J{\'a}kli, Imre and Cs{\'a}sz{\'a}r, Attila G. and Perczel, Andr{\'a}s},
	year = {2017},
	journal = {Journal of Computational Chemistry},
	volume = {38},
	number = {20},
	pages = {1762--1773},
	issn = {1096-987X},
	doi = {10.1002/jcc.24816},
	urldate = {2024-06-06},
	abstract = {Non-covalent interactions between ions and aromatic rings play an important role in the stabilization of macromolecular complexes; of particular interest are peptides and proteins containing aromatic side chains (Phe, Trp, and Tyr) interacting with negatively (Asp and Glu) and positively (Arg and Lys) charged amino acid residues. The structures of the ion--aromatic-ring complexes are the result of an interaction between the large quadrupole moment of the ring and the charge of the ion. Four attractive interaction types are proposed to be distinguished based on the position of the ion with respect to the plane of the ring: perpendicular cation--{$\pi$} (CP{$\perp$}), co-planar cation--{$\pi$} (CP{$\parallel$}), perpendicular anion--{$\pi$} (AP{$\perp$}), and co-planar anion--{$\pi$} (AP{$\parallel$}). To understand more than the basic features of these four interaction types, a systematic, high-level quantum chemical study is performed, using the X-- + C6H6, M+ + C6H6, X-- + C6F6, and M+ + C6F6 model systems with X- = H-, F-, Cl-, HCOO-, CH3COO- and M+ = H+, Li+, Na+, , CH3 , whereby C6H6 and C6F6 represent an electron-rich and an electron-deficient {$\pi$} system, respectively. Benchmark-quality interaction energies with small uncertainties, obtained via the so-called focal-point analysis (FPA) technique, are reported for the four interaction types. The computations reveal that the interactions lead to significant stabilization, and that the interaction energy order, given in kcal mol-1 in parentheses, is CP{$\perp$} (23--37) {$>$} AP{$\perp$} (14--21) {$>$} CP{$\parallel$} (9--22) {$>$} AP{$\parallel$} (6--16). A natural bond orbital analysis performed leads to a deeper qualitative understanding of the four interaction types. To facilitate the future quantum chemical characterization of ion--aromatic-ring interactions in large biomolecules, the performance of three density functional theory methods, B3LYP, BHandHLYP, and M06-2X, is tested against the FPA benchmarks, with the result that the M06-2X functional performs best. {\copyright} 2017 Wiley Periodicals, Inc.},
	copyright = {{\copyright} 2017 Wiley Periodicals, Inc.},
	langid = {english},
	keywords = {focal-point analysis of interaction energies,ion-aromatic-ring interaction,natural bond orbital analysis,non-covalent interaction},
	file = {/home/pierre/Zotero/storage/JV9HQS5E/Papp et al. - 2017 - Four faces of the interaction between ions and aro.pdf;/home/pierre/Zotero/storage/4HE5JJXY/jcc.html}
}


@article{maTemperatureEffectThermal2018,
	title = {Temperature Effect and Thermal Impact in Lithium-Ion Batteries: {{A}} Review},
	shorttitle = {Temperature Effect and Thermal Impact in Lithium-Ion Batteries},
	author = {Ma, Shuai and Jiang, Modi and Tao, Peng and Song, Chengyi and Wu, Jianbo and Wang, Jun and Deng, Tao and Shang, Wen},
	year = {2018},
	month = dec,
	journal = {Progress in Natural Science: Materials International},
	volume = {28},
	number = {6},
	pages = {653--666},
	issn = {1002-0071},
	doi = {10.1016/j.pnsc.2018.11.002},
	urldate = {2024-06-07},
	abstract = {Lithium-ion batteries, with high energy density (up to 705\,Wh/L) and power density (up to 10,000\,W/L), exhibit high capacity and great working performance. As rechargeable batteries, lithium-ion batteries serve as power sources in various application systems. Temperature, as a critical factor, significantly impacts on the performance of lithium-ion batteries and also limits the application of lithium-ion batteries. Moreover, different temperature conditions result in different adverse effects. Accurate measurement of temperature inside lithium-ion batteries and understanding the temperature effects are important for the proper battery management. In this review, we discuss the effects of temperature to lithium-ion batteries at both low and high temperature ranges. The current approaches in monitoring the internal temperature of lithium-ion batteries via both contact and contactless processes are also discussed in the review.},
	keywords = {Battery management,Internal temperature,Lithium-ion battery,Temperature effect,Thermal management},
	file = {/home/pierre/Zotero/storage/U6EFEHWF/S1002007118307536.html}
}

@article{eisenhartSpecificIonSolvation2021,
	title = {Specific {{Ion Solvation}} and {{Pairing Effects}} in {{Glycerol Carbonate}}},
	author = {Eisenhart, Andrew E. and Beck, Thomas L.},
	year = {2021},
	month = dec,
	journal = {The Journal of Physical Chemistry B},
	volume = {125},
	number = {50},
	pages = {13635--13643},
	publisher = {American Chemical Society},
	issn = {1520-6106},
	doi = {10.1021/acs.jpcb.1c06575},
	urldate = {2024-08-20},
	abstract = {Identifying the driving forces behind the solvation of inorganic salts by nonaqueous solvents is an important step in the development of green solvents. Here we focus on one promising solvent: glycerol carbonate (GC). Using ab initio molecular dynamics simulations, we build upon our previous work by detailing glycerol carbonate's interactions with a series of anions, a lithium ion, and the LiF ion pair. Through these investigations, we highlight the changes in solvation behavior as the anion size increases, the competition of binding shown by lithium for the oxygens of GC, and the behavior of the LiF ion pair in a GC solution. These results indicate the importance of the cation's identity in ion-pairing structure and dynamics and lend insight into the key factors behind the specific ion effects seen in GC.},
	file = {/home/pierre/Zotero/storage/F6BECLT6/Eisenhart and Beck - 2021 - Specific Ion Solvation and Pairing Effects in Glyc.pdf}
}

@article{liuProbingIonSpecificEffects2018,
	title = {Probing the {{Ion-Specific Effects}} at the {{Water}}/{{Air Interface}} and {{Water-Mediated Ion Pairing}} in {{Sodium Halide Solution}} with {{Ab Initio Molecular Dynamics}}},
	author = {Liu, Jinfeng and Zhang, John Z. H. and He, Xiao},
	year = {2018},
	month = nov,
	journal = {The Journal of Physical Chemistry B},
	volume = {122},
	number = {44},
	pages = {10202--10209},
	publisher = {American Chemical Society},
	issn = {1520-6106},
	doi = {10.1021/acs.jpcb.8b09513},
	urldate = {2024-08-20},
	abstract = {The ion-specific effects at the water/air interface represent a fundamentally essential topic of research, and high-level ab initio simulations are still demanding to reveal the microscopic picture of the interactions between ions and water at the solvation interface. In this work, we present a fragment-based ab initio molecular dynamics (AIMD) simulation of sodium halide solution droplet (in a neutral mixture of Na+, F--, Cl--, and Br-- ions) at the MP2/aug-cc-pVDZ level. We show that the studied halide ions exhibit surface preference in the order (F-- {$<$} Cl-- {$<$} Br--) which is in accordance with the experimental observation. The resulting potential of mean force (PMF) for Br-- produces a distinct minimum at the water/air interface, while the minimum of the PMF for F-- appears in the bulk region. The ion-pairing interactions between halide anions and Na+ cations are characterized, and it reveals that the specific solvent-separated ion pairs (SIPs) are more preferred than the direct contact ion pairs (CIPs). The transition between different types of SIPs is observed. Other structural and dynamical properties of ions and ion-hydration shells are investigated. These results provide broader and new physical insights for understanding the ion-specific behavior in interfacial solvation at the atomistic level.},
	file = {/home/pierre/Zotero/storage/59LLVP64/Liu et al. - 2018 - Probing the Ion-Specific Effects at the WaterAir .pdf}
}

@article{yaoApplyingClassicalInitio2022,
	title = {Applying {{Classical}}, {{Ab Initio}}, and {{Machine-Learning Molecular Dynamics Simulations}} to the {{Liquid Electrolyte}} for {{Rechargeable Batteries}}},
	author = {Yao, Nan and Chen, Xiang and Fu, Zhong-Heng and Zhang, Qiang},
	year = {2022},
	month = jun,
	journal = {Chemical Reviews},
	volume = {122},
	number = {12},
	pages = {10970--11021},
	publisher = {American Chemical Society},
	issn = {0009-2665},
	doi = {10.1021/acs.chemrev.1c00904},
	urldate = {2024-08-20},
	abstract = {Rechargeable batteries have become indispensable implements in our daily life and are considered a promising technology to construct sustainable energy systems in the future. The liquid electrolyte is one of the most important parts of a battery and is extremely critical in stabilizing the electrode--electrolyte interfaces and constructing safe and long-life-span batteries. Tremendous efforts have been devoted to developing new electrolyte solvents, salts, additives, and recipes, where molecular dynamics (MD) simulations play an increasingly important role in exploring electrolyte structures, physicochemical properties such as ionic conductivity, and interfacial reaction mechanisms. This review affords an overview of applying MD simulations in the study of liquid electrolytes for rechargeable batteries. First, the fundamentals and recent theoretical progress in three-class MD simulations are summarized, including classical, ab initio, and machine-learning MD simulations (section 2). Next, the application of MD simulations to the exploration of liquid electrolytes, including probing bulk and interfacial structures (section 3), deriving macroscopic properties such as ionic conductivity and dielectric constant of electrolytes (section 4), and revealing the electrode--electrolyte interfacial reaction mechanisms (section 5), are sequentially presented. Finally, a general conclusion and an insightful perspective on current challenges and future directions in applying MD simulations to liquid electrolytes are provided. Machine-learning technologies are highlighted to figure out these challenging issues facing MD simulations and electrolyte research and promote the rational design of advanced electrolytes for next-generation rechargeable batteries.},
	file = {/home/pierre/Zotero/storage/AILMG54M/Yao et al. - 2022 - Applying Classical, Ab Initio, and Machine-Learnin.pdf}
}

@article{yuSolvationStructureDynamics2022,
	title = {Solvation {{Structure}} and {{Dynamics}} of {{Mg}}({{TFSI}})2 {{Aqueous Electrolyte}}},
	author = {Yu, Zhou and Juran, Taylor R. and Liu, Xinyi and Han, Kee Sung and Wang, Hui and Mueller, Karl T. and Ma, Lin and Xu, Kang and Li, Tao and Curtiss, Larry A. and Cheng, Lei},
	year = {2022},
	journal = {Energy \& Environmental Materials},
	volume = {5},
	number = {1},
	pages = {295--304},
	issn = {2575-0356},
	doi = {10.1002/eem2.12174},
	urldate = {2024-08-20},
	abstract = {Using ab initio molecular dynamics (AIMD) simulations, classical molecular dynamics (CMD) simulations, small-angle X-ray scattering (SAXS), and pulsed-field gradient nuclear magnetic resonance (PFG-NMR), the solvation structure and ion dynamics of magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI)2) aqueous electrolyte at 1, 2, and 3 m concentrations are investigated. From AIMD and CMD simulations, the first solvation shell of an Mg2+ ion is found to be composed of six water molecules in an octahedral configuration and the solvation shell is rather rigid. The TFSI- ions prefer to stay in the second solvation shell and beyond. Meanwhile, the comparable diffusion coefficients of positive and negative ions in Mg(TFSI)2 aqueous electrolytes have been observed, which is mainly due to the formation of the stable [Mg(H2O)6]2+ complex, and, as a result, the increased effective Mg ion size. Finally, the calculated correlated transference numbers are lower than the uncorrelated ones even at the low concentration of 2 and 3 m, suggesting the enhanced correlations between ions in the multivalent electrolytes. This work provides a molecular-level understanding of how the solvation structure and multivalency of the ion affect the dynamics and transport properties of the multivalent electrolyte, providing insight for rational designs of electrolytes for improved ion transport properties.},
	copyright = {{\copyright} 2021 Zhengzhou University},
	langid = {english},
	keywords = {ion dynamics,Mg(TFSI)2 aqueous electrolyte,molecular dynamics simulation,pulsed-field gradient nuclear magnetic resonance,small-angle X-ray scattering},
	file = {/home/pierre/Zotero/storage/RHYPPHKV/Yu et al. - 2022 - Solvation Structure and Dynamics of Mg(TFSI)2 Aque.pdf;/home/pierre/Zotero/storage/D3X62E5L/eem2.html}
}

@article{bergnerTEMPOMobileCatalyst2014,
	title = {{{TEMPO}}: {{A Mobile Catalyst}} for {{Rechargeable Li-O2 Batteries}}},
	shorttitle = {{{TEMPO}}},
	author = {Bergner, Benjamin J. and Sch{\"u}rmann, Adrian and Peppler, Klaus and Garsuch, Arnd and Janek, J{\"u}rgen},
	year = {2014},
	month = oct,
	journal = {Journal of the American Chemical Society},
	volume = {136},
	number = {42},
	pages = {15054--15064},
	publisher = {American Chemical Society},
	issn = {0002-7863},
	doi = {10.1021/ja508400m},
	urldate = {2024-08-20},
	abstract = {Nonaqueous Li-O2 batteries are an intensively studied future energy storage technology because of their high theoretical energy density. However, a number of barriers prevent a practical application, and one of the major challenges is the reduction of the high charge overpotential: Whereas lithium peroxide (Li2O2) is formed during discharge at around 2.7 V (vs Li+/Li), its electrochemical decomposition during the charge process requires potentials up to 4.5 V. This high potential gap leads to a low round-trip efficiency of the cell, and more importantly, the high charge potential causes electrochemical decomposition of other cell constituents. Dissolved oxidation catalysts can act as mobile redox mediators (RM), which enable the oxidation of Li2O2 particles even without a direct electric contact to the positive electrode. Herein we show that the addition of 10 mM TEMPO (2,2,6,6-tetramethylpiperidinyloxyl), homogeneously dissolved in the electrolyte, provides a distinct reduction of the charging potentials by 500 mV. Moreover, TEMPO enables a significant enhancement of the cycling stability leading to a doubling of the cycle life. The efficiency of the TEMPO mediated catalysis was further investigated by a parallel monitoring of the cell pressure, which excludes a considerable contribution of a parasitic shuttle (i.e., internal ionic short circuit) to the anode during cycling. We prove the suitability of TEMPO by a systematic study of the relevant physical and chemical properties, i.e., its (electro)chemical stability, redox potential, diffusion coefficient and the influence on the oxygen solubility. Furthermore, the charging mechanisms of Li-O2 cells with and without TEMPO were compared by combining different electrochemical and analytical techniques.},
	file = {/home/pierre/Zotero/storage/QNQR39MY/Bergner et al. - 2014 - TEMPO A Mobile Catalyst for Rechargeable Li-O2 Ba.pdf}
}

@article{tkachevaTEMPOIonicLiquidsRedox2020,
	title = {{{TEMPO-Ionic Liquids}} as {{Redox Mediators}} and {{Solvents}} for {{Li}}--{{O2 Batteries}}},
	author = {Tkacheva, Anastasiia and Zhang, Jinqiang and Sun, Bing and Zhou, Dong and Wang, Guoxiu and McDonagh, Andrew M.},
	year = {2020},
	month = mar,
	journal = {The Journal of Physical Chemistry C},
	volume = {124},
	number = {9},
	pages = {5087--5092},
	publisher = {American Chemical Society},
	issn = {1932-7447},
	doi = {10.1021/acs.jpcc.0c00367},
	urldate = {2024-08-20},
	abstract = {Effective Li--O2 batteries require additives to suppress the side reactions and the increase in charge potential at the oxygen cathode, which leads to an inevitable battery failure. In this study, two families of new 2,2,6,6-tetramethylpiperidine-1-oxyl (TEMPO)-substituted imidazolium ionic liquids (TEMPOImILs) were synthesized, and their properties were examined to determine the optimal structures that function as both solvents and redox mediators in Li--O2 batteries. Comparison of the characteristics revealed that batteries with TEMPOImILs bearing a hydrogen rather than a methyl substituent in the 2-position of the imidazole moiety had a longer cycle life, whereas the length of the alkyl chain connecting the imidazole ring and 4-hydroxy-TEMPO did not have any substantial effect on the battery performance.},
	file = {/home/pierre/Zotero/storage/ZCRTTXPI/Tkacheva et al. - 2020 - TEMPO-Ionic Liquids as Redox Mediators and Solvent.pdf}
}

@article{chabanAcetonitrileBoostsConductivity2012,
	title = {Acetonitrile {{Boosts Conductivity}} of {{Imidazolium Ionic Liquids}}},
	author = {Chaban, Vitaly V. and Voroshylova, Iuliia V. and Kalugin, Oleg N. and Prezhdo, Oleg V.},
	year = {2012},
	month = jul,
	journal = {The Journal of Physical Chemistry B},
	volume = {116},
	number = {26},
	pages = {7719--7727},
	publisher = {American Chemical Society},
	issn = {1520-6106},
	doi = {10.1021/jp3034825},
	urldate = {2024-08-20},
	abstract = {We apply a new methodology in the force field generation (Phys. Chem. Chem. Phys.2011, 13, 7910) to study binary mixtures of five imidazolium-based room-temperature ionic liquids (RTILs) with acetonitrile (ACN). Each RTIL is composed of tetrafluoroborate (BF4) anion and dialkylimidazolium (MMIM) cations. The first alkyl group of MIM is methyl, and the other group is ethyl (EMIM), butyl (BMIM), hexyl (HMIM), octyl (OMIM), and decyl (DMIM). Upon addition of ACN, the ionic conductivity of RTILs increases by more than 50 times. It significantly exceeds an impact of most known solvents. Unexpectedly, long-tailed imidazolium cations demonstrate the sharpest conductivity boost. This finding motivates us to revisit an application of RTIL/ACN binary systems as advanced electrolyte solutions. The conductivity correlates with a composition of ion aggregates simplifying its predictability. Addition of ACN exponentially increases diffusion and decreases viscosity of the RTIL/ACN mixtures. Large amounts of ACN stabilize ion pairs, although they ruin greater ion aggregates.},
	file = {/home/pierre/Zotero/storage/G2I3EDDM/Chaban et al. - 2012 - Acetonitrile Boosts Conductivity of Imidazolium Io.pdf}
}

@article{ponnuchamySolventSaltEffect2018,
	title = {Solvent and {{Salt Effect}} on {{Lithium Ion Solvation}} and {{Contact Ion Pair Formation}} in {{Organic Carbonates}}: {{A Quantum Chemical Perspective}}},
	shorttitle = {Solvent and {{Salt Effect}} on {{Lithium Ion Solvation}} and {{Contact Ion Pair Formation}} in {{Organic Carbonates}}},
	author = {Ponnuchamy, Veerapandian and Mossa, Stefano and Skarmoutsos, Ioannis},
	year = {2018},
	month = nov,
	journal = {The Journal of Physical Chemistry C},
	volume = {122},
	number = {45},
	pages = {25930--25939},
	publisher = {American Chemical Society},
	issn = {1932-7447},
	doi = {10.1021/acs.jpcc.8b09892},
	urldate = {2024-08-20},
	abstract = {Quantum chemical calculations have been employed to investigate the solvation of lithium cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl carbonate mixed electrolytes. The impact of the presence of the counteranion on the solvation of Li+ in pure propylene carbonate and dimethyl carbonate was also studied. The calculations revealed small free-energy changes for the transitions between different preferred structures in mixed solvents. This implies that transitions between distinct local arrangements can take place in the mixtures. The addition of dimethyl carbonate causes a significant increase of the dipole moment of solvation clusters, indicating important molecular-scale modifications when dimethyl carbonate is used as a co-solvent. The presence of an anion in the solvation shell of Li+ modifies the intermolecular structure comprising four carbonate molecules in dilute solutions, allowing only two carbonate molecules to coordinate to Li+. The bidentate complexation of Li+ with the anion's electron donor atoms, however, maintains the local tetrahedral structure on interatomic length scales. The neutralization of the solvation shell of Li+ due to contact ion pair formation and the consequent implications on the underlying mechanisms provide a rational explanation for the ionic conductivity drop of electrolyte solutions at high salt concentrations.},
	file = {/home/pierre/Zotero/storage/MJJ3P5PS/Ponnuchamy et al. - 2018 - Solvent and Salt Effect on Lithium Ion Solvation a.pdf}
}

@article{rajputCouplingStabilityIon2015,
	title = {The {{Coupling}} between {{Stability}} and {{Ion Pair Formation}} in {{Magnesium Electrolytes}} from {{First-Principles Quantum Mechanics}} and {{Classical Molecular Dynamics}}},
	author = {Rajput, Nav Nidhi and Qu, Xiaohui and Sa, Niya and Burrell, Anthony K. and Persson, Kristin A.},
	year = {2015},
	month = mar,
	journal = {Journal of the American Chemical Society},
	volume = {137},
	number = {9},
	pages = {3411--3420},
	publisher = {American Chemical Society},
	issn = {0002-7863},
	doi = {10.1021/jacs.5b01004},
	urldate = {2024-08-20},
	abstract = {In this work we uncover a novel effect between concentration dependent ion pair formation and anion stability at reducing potentials, e.g., at the metal anode. Through comprehensive calculations using both first-principles as well as well-benchmarked classical molecular dynamics over a matrix of electrolytes, covering solvents and salt anions with a broad range in chemistry, we elucidate systematic correlations between molecular level interactions and composite electrolyte properties, such as electrochemical stability, solvation structure, and dynamics. We find that Mg electrolytes are highly prone to ion pair formation, even at modest concentrations, for a wide range of solvents with different dielectric constants, which have implications for dynamics as well as charge transfer. Specifically, we observe that, at Mg metal potentials, the ion pair undergoes partial reduction at the Mg cation center (Mg2+ {$\rightarrow$} Mg+), which competes with the charge transfer mechanism and can activate the anion to render it susceptible to decomposition. Specifically, TFSI-- exhibits a significant bond weakening while paired with the transient, partially reduced Mg+. In contrast, BH4-- and BF4-- are shown to be chemically stable in a reduced ion pair configuration. Furthermore, we observe that higher order glymes as well as DMSO improve the solubility of Mg salts, but only the longer glyme chains reduce the dynamics of the ions in solution. This information provides critical design metrics for future electrolytes as it elucidates a close connection between bulk solvation and cathodic stability as well as the dynamics of the salt.},
	file = {/home/pierre/Zotero/storage/K4WWELRT/Rajput et al. - 2015 - The Coupling between Stability and Ion Pair Format.pdf}
}

@article{katsutaIonPairFormation2008,
	title = {Ion {{Pair Formation}} of {{Alkylimidazolium Ionic Liquids}} in {{Dichloromethane}}},
	author = {Katsuta, Shoichi and Imai, Kazuo and Kudo, Yoshihiro and Takeda, Yasuyuki and Seki, Hiroko and Nakakoshi, Masamichi},
	year = {2008},
	month = jul,
	journal = {Journal of Chemical \& Engineering Data},
	volume = {53},
	number = {7},
	pages = {1528--1532},
	publisher = {American Chemical Society},
	issn = {0021-9568},
	doi = {10.1021/je800152d},
	urldate = {2024-08-20},
	abstract = {The 1:1 ion pair formation constants (KIP0) of 1-alkyl-3-methylimidazolium ([RMeIm]+; R = butyl, hexyl, and octyl) and 1-butyl-2,3-dimethylimidazolium ([BuMe2Im]+) ions with tetrafluoroborate ([BF4]-), hexafluorophosphate ([PF6]-), bis(trifluoromethanesulfonyl)amide ([NTf2]-), and 2,4,6-trinitrophenolate (picrate, [Pic]-) ions have been determined conductometrically in dichloromethane at 25 {$^\circ$}C. The KIP0 determinations have also been made for symmetric tetraalkylammonium ions ([R4N]+; R = methyl, ethyl, propyl, and butyl) for comparison. For a given anion, the KIP0 value of the [RMeIm]+ salt is almost independent of the length of the alkyl chain (R), whereas that of the [R4N]+ salt decreases with increasing alkyl chain length. Such a difference in the alkyl chain length dependence of the ion pair formation ability can be explained on the basis of the structures of the ion pairs calculated by density functional theory. The KIP0 values of [BuMeIm]+, [BuMe2Im]+, and [Et4N]+, which are similar in the van der Waals volume, are in the order of [BuMeIm]+ {$\gg$} [BuMe2Im]+ {$\approx$} [Et4N]+, showing that the C2-H atom on the imidazolium ring makes an important contribution to the strong ion pair formation ability of [RMeIm]+. For a given cation, the KIP0 value is generally smaller for the larger anion, i.e., [BF4]- {$\geq$} [PF6]- {$\geq$} [NTf2]- {$>$} [Pic]- for [Et4N]+ and [BuMe2Im]+, and [BF4]- {$>$} [PF6]- {$\geq$} [Pic]- {$\geq$} [NTf2]- for [RMeIm]+.},
	file = {/home/pierre/Zotero/storage/QY43VH22/Katsuta et al. - 2008 - Ion Pair Formation of Alkylimidazolium Ionic Liqui.pdf}
}

@article{jyothirmaiChangesStructureStability2022,
	title = {Changes in Structure and Stability of Lithium Polysulfides Encapsulated in Carbon Nanotubes: {{A DFT}} Study},
	shorttitle = {Changes in Structure and Stability of Lithium Polysulfides Encapsulated in Carbon Nanotubes},
	author = {Jyothirmai, M. V. and Ravva, Mahesh Kumar},
	year = {2022},
	month = aug,
	journal = {Journal of Molecular Liquids},
	volume = {359},
	pages = {119287},
	issn = {0167-7322},
	doi = {10.1016/j.molliq.2022.119287},
	urldate = {2024-08-20},
	abstract = {Lithium-sulfur (LiS) batteries are emanating as the next generation alternatives for rechargeable batteries. However, the loss of capacity and self-discharge due to the dissolution of lithium polysulfides hinders their practical applications. In this study, we performed density functional theory simulations to explore the importance of carbon nanotubes (CNTs) as possible anchoring channels to immobilize soluble lithium polysulfides (Li2S2n, where n~=~2,3, and 4). We quantitatively investigated the interplay between confinement effects and interaction energy of Li2S2n species with CNT to address the shuttling effect. Our results demonstrate that the interaction between CNTs and lithium polysulfides is governed by electrostatic interactions. Based on the interaction energies, Charge transfer analysis, and density of states, we found that CNTs facilitate the immobilization of Li2S2n. Results obtained from this study will provide useful guidelines to improve the performance of LiS batteries.},
	keywords = {Carbon nanotubes,Charge-transfer interactions,Confinement effects,Density functional theory,LiS batteries},
	file = {/home/pierre/Zotero/storage/BCH83A5D/S016773222200825X.html}
}

@article{ritaccaExperimentalTheoreticalStudy2022,
	title = {Experimental and Theoretical Study of the Complexation of {{Fe3}}+ and {{Cu2}}+ by L-ascorbic Acid in Aqueous Solution},
	author = {Ritacca, Alessandra G. and Malacaria, Luana and Sicilia, Emilia and Furia, Emilia and Mazzone, Gloria},
	year = {2022},
	month = jun,
	journal = {Journal of Molecular Liquids},
	volume = {355},
	pages = {118973},
	issn = {0167-7322},
	doi = {10.1016/j.molliq.2022.118973},
	urldate = {2024-08-20},
	abstract = {In this study, the ability of l-ascorbic acid to form complexes with Fe3+ and Cu2+ ions was investigated by using a combination of potentiometric measurements and DFT computations with the aim to recognize the coordination modes of the ligand and the most reliable complexes. Speciation profiles obtained by potentiometric titrations in aqueous solution (i.e., 0.16~M NaCl), and supported by UV--Vis data, show that a complexation occurs at 1:1 and 1:2 Fe(III)-to-ligand ratios and at 1:1, 1:2 and 1:3 Cu(II)-to-ligand ratios. The most plausible structures were firstly hypothesized by considering a general equilibrium that considers the effective ligands which enter in the coordination sphere of the metal ions: the anionic forms of ascorbic acid and hydroxide ion. Computational tools were, thus, exploited to ascertain the feasibility of the hypothesized complexes formation.},
	keywords = {Ascorbic acid,Copper ascorbate complexes,DFT,Iron ascorbate complexes,Stability constants,TDDFT},
	file = {/home/pierre/Zotero/storage/56CAG82R/S0167732222005116.html}
}

@article{madkourComputationalMonteCarlo2018,
	title = {Computational, {{Monte Carlo}} Simulation and Experimental Studies of Some Arylazotriazoles ({{AATR}}) and Their Copper Complexes in Corrosion Inhibition Process},
	author = {Madkour, Loutfy H. and Kaya, Sava{\c s} and Obot, Ime Bassey},
	year = {2018},
	month = jun,
	journal = {Journal of Molecular Liquids},
	volume = {260},
	pages = {351--374},
	issn = {0167-7322},
	doi = {10.1016/j.molliq.2018.01.055},
	urldate = {2024-08-20},
	abstract = {The inhibition properties of three synthesized 3-(-arylazo)-l, 2, 4-triazole (AATR) derivatives were investigated for copper corrosion in aerated 0.5M HNO3 acid using potentiodynamic polarization, cyclic voltammetry, and spectrophotometric measurements. DFT calculations and Monte Carlo simulation are applied to further explain the anti-corrosion mechanism. Quantum chemical indexes, are performed using DFT/B3LYP methods with SDD, 6-31++G (d,p) and 6-31 G basis sets in gas and aqueous phase. The inhibitors can be adsorbed onto surfaces by both physical and chemical means obeys Langmuir and that of El-Awady adsorption isotherm. Potentiodynamic polarization curves revealed that AATRs behave as mixed-type inhibitors. Both thermodynamic and kinetic: (Kads, ∆G{$^\circ$}ads, A, 1/y, Ea, ∆H{$^\circ$}a and ∆S{$^\circ$}a) parameters were determined and discussed. The adsorption behaviour of the AATR derivatives on Cu (111) surface was investigated by Monte Carlo simulation in the presence of water to verify their corrosion inhibition efficacies. The results showed that AATRs were good inhibitors and the inhibition efficiency increased with increasing of their concentration but decreased with rising temperature. The high IE (\%) is due primarily to the adsorption behaviour of both free ligand inhibitor, together with overlapping chelate [Cu (I) and Cu (II)-AATR] complex molecules in the ratio (1:1) and/or (1:2) depending on concentration. DFT calculations and Monte Carlo simulation indicate that the order of IE (\%) is: AATR\_3{$\cong$}AATR\_2{$>$}AATR\_1. The theoretical results were found to be consistent with the experimental data reported.},
	keywords = {3-arylazo-l 2 4-triazole,Acid corrosion,Copper,DFT calculations,Monte Carlo simulation,Potentiodynamic polarization},
	file = {/home/pierre/Zotero/storage/B8PHZ5PM/S0167732217335651.html}
}

@article{maftoon-azadElectrochemicalStabilityWindows2021,
	title = {Electrochemical Stability Windows of {{Ali-cyclic}} Ionic Liquids as Lithium Metal Battery {{Electrolytes}}: {{A}} Computational Approach},
	shorttitle = {Electrochemical Stability Windows of {{Ali-cyclic}} Ionic Liquids as Lithium Metal Battery {{Electrolytes}}},
	author = {{Maftoon-Azad}, L.},
	year = {2021},
	month = dec,
	journal = {Journal of Molecular Liquids},
	volume = {343},
	pages = {117589},
	issn = {0167-7322},
	doi = {10.1016/j.molliq.2021.117589},
	urldate = {2024-08-20},
	abstract = {To shed light on the electrochemical stability of hetero-alicyclic ionic-liquids (ILs) in lithium metal batteries, the author has computationally studied the electrochemical windows of twelve substances versus Li+/Li reference electrode. Five, six, and seven-member rings containing nitrogen, phosphorus, and arsenicum atoms are investigated. Geometrical optimization and free energy calculations in gas and solvated states have been performed. In addition to single-electron redox reactions, dissociations joined with these reductions and oxidations were investigated. While the anodic limit was determined by anions oxidation potential, a range of various reactions governed the cathodic bound. Ammonium, and phosphonium-based cations probably tended to reduce directly yet arsenium based cation family most likely underwent decomposition during the reduction. Highest occupied- Lowest unoccupied molecular orbital (HOMO --LUMO) energies and iso-surfaces, as well as the bond length and energies and natural bond orbital analysis, were used to confirm the idea.},
	keywords = {density functional theory,electrochemical window,ionic liquid,lithium battery},
	file = {/home/pierre/Zotero/storage/RZG22EW9/S016773222102314X.html}
}

@article{esmaeilbeigHydrolysisIronIons2022,
	title = {On the Hydrolysis of Iron Ions: {{DFT-based}} Molecular Dynamics Perspective},
	shorttitle = {On the Hydrolysis of Iron Ions},
	author = {Esmaeilbeig, M. A. and Khorram, M. and Ayatollahi, S. and Zolghadr, A. R.},
	year = {2022},
	month = dec,
	journal = {Journal of Molecular Liquids},
	volume = {367},
	pages = {120323},
	issn = {0167-7322},
	doi = {10.1016/j.molliq.2022.120323},
	urldate = {2024-08-20},
	abstract = {Fe[(H2O)6]3+ and Fe[(H2O)6]2+ are the two stable forms of iron aqua complexes with six water molecules surrounding a central metal. In aqueous media, these complexes undergo hydrolysis reactions. Previous DFT studies of this reaction have focused predominantly on single point calculations and geometry optimization. Nevertheless, little attention has been paid to the dynamical behavior of molecules during this reaction. This study provides a comprehensive understanding of the dynamic reaction of both iron aqua complexes. To investigate the behavior of complexes in this regard, DFT-based molecular dynamics simulations were conducted. Prior to any calculation, the multiplicity corresponding to the stable form and the frontier orbital (LUMO) of each complex were determined. The complex is simulated dynamically in the presence of two distinct molecules: water and a negative ion. Two negative ions with distinct nucleophilicity were considered: Cl- and OH-. Each complex exhibited no reaction with the water molecule. Conversely, both complexes interacted with both negative ions and subsequently, two molecules of HCl and a reduced complex are produced during this reaction. In an aqueous medium, the HCl molecule dissociated to produce hydronium and chloride ions. Additionally, simulations of the reactions between the produced complex and negative ions were performed. Each negative ion hydrolyzed each complex to a certain extent. This investigation has revealed that the negative ion (except OH-) is a spectator ion in the series of hydrolysis reactions. In addition, the presence of more nucleophilic negative ions has led to the inclusion of additional steps to the hydrolysis reaction.},
	keywords = {DFT,Hydrolysis,Iron Aqua Complex,Molecular Dynamics,Negative Ion},
	file = {/home/pierre/Zotero/storage/J6LB4QJ2/S0167732222018621.html}
}

@article{jayaprakashTheoreticalCyclicVoltammetric2017,
	title = {Theoretical and Cyclic Voltammetric Studies on Electrocatalysis of Benzethonium Chloride at Carbon Paste Electrode for Detection of Dopamine in Presence of Ascorbic Acid},
	author = {Jayaprakash, Gururaj Kudur and Swamy, Bahaddurghatta Eshwaraswamy Kumara and Chandrashekar, Bananakere Nanjegowda and {Flores-Moreno}, Roberto},
	year = {2017},
	month = aug,
	journal = {Journal of Molecular Liquids},
	volume = {240},
	pages = {395--401},
	issn = {0167-7322},
	doi = {10.1016/j.molliq.2017.05.093},
	urldate = {2024-08-20},
	abstract = {In the past decade, many surfactants have been used to modify carbon electrode to sense dopamine (DA). Even though plenty of works are already available on this strategy, still analyzing DA and ascorbic acid (AA) by surfactant modification is exciting and unfortunately, molecular level understanding of these types of electrode is still missing. Here, we have used benzethonium chloride modified carbon paste electrode (BzTCMCPE) to sense DA and AA at physiological conditions (pH7.4) and BzTCMCPE showed high electrocatalytic activity towards the redox activity of DA and AA (BzTCMCPE successfully resolved the anodic peaks of DA and AA). Quantum chemical modeling is helpful to know about the arrangement (adsorption) of benzethonium chloride on the electrode surface. The electrochemical behavior of the BzTCMCPE was explained using frontier molecular orbitals (FMO) and analytical Fukui functions.},
	keywords = {Benzethonium chloride,Electroanalysis,Frontier molecular orbitals,Fukui,Modeling,Surfactant modification},
	file = {/home/pierre/Zotero/storage/XSI5UNUE/S0167732217303057.html}
}