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Density functional theory for transition metals and transition metal chemistry
Density functional theory for transition metals and transition metal chemistry
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Density functional theory for transition metals and transition metal chemistry

Cramer, Christopher J ; Truhlar, Donald G

Physical chemistry chemical physics : PCCP, 2009-01, Vol.11 (46), p.10757-10816 [Periódico revisado por pares]

England

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2
Computational electrochemistry: prediction of liquid-phase reduction potentials
Computational electrochemistry: prediction of liquid-phase reduction potentials
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Computational electrochemistry: prediction of liquid-phase reduction potentials

Marenich, Aleksandr V ; Ho, Junming ; Coote, Michelle L ; Cramer, Christopher J ; Truhlar, Donald G

Physical chemistry chemical physics : PCCP, 2014-08, Vol.16 (29), p.15068-15106 [Periódico revisado por pares]

England

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3
Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes
Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes
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Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes

Verma, Pragya ; Varga, Zoltan ; Klein, Johannes E M N ; Cramer, Christopher J ; Que, Lawrence ; Truhlar, Donald G

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (20), p.13049-13069 [Periódico revisado por pares]

England: Royal Society of Chemistry

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4
Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models
Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models
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Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

McGrath, Matthew J ; Kuo, I-F. Will ; Ngouana, Brice F ; Ghogomu, Julius N ; Mundy, Christopher J ; Marenich, Aleksandr V ; Cramer, Christopher J ; Truhlar, Donald G ; Siepmann, J. Ilja

Physical Chemistry Chemical Physics. PCCP, 15(32):13578-13585, 2013-08, Vol.15 (32), p.13578-13585 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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5
The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry
The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry
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The solvation, partitioning, hydrogen bonding, and dimerization of nucleotide bases: a multifaceted challenge for quantum chemistry

RIBEIRO, Raphael F ; MARENICH, Aleksandr V ; CRAMER, Christopher J ; TRUHLAR, Donald G

Physical chemistry chemical physics : PCCP, 2011-06, Vol.13 (23), p.10908-10922 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines
Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines
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Computational electrochemistry: aqueous one-electron oxidation potentials for substituted anilines

WINGET, P ; WEBER, E. J ; CRAMER, C. J ; TRUHLAR, D. G

Physical chemistry chemical physics : PCCP, 2000-01, Vol.2 (6), p.1231-1239 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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