The electron attachment energy of the aqueous hydroxyl radical predicted from the detachment energy of the aqueous hydroxide anion.
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131,
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Adsorption of a Sodium Ion on a Smectite Clay from Constrained Ab Initio Molecular Dynamics Simulations
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112,
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Acidity constants from vertical energy gaps: Density functional theory based molecular dynamics implementation
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10,
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First Principles Study of Alkali-Tyrosine Complexes: Alkali Solvation and Redox Properties.
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COMP 62-Computation of acidity constants in solution from vertical energy gaps
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PHYS 168-Solvation and reactivity of the aqueous hydroxyl radical
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
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235,
A Classical Point Charge Model Study of System Size Dependence of Oxidation and Reorganization Free Energies in Aqueous Solution
– Journal of Physical Chemistry B
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Redox free energies and one-electron energy levels in density functional theory based ab initio molecular dynamics
– Journal of Electroanalytical Chemistry
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607,
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PHYS 99-Water addition along with reduction of aqueous ruthenium complexes by ab initio free energy calculation method for bond breaking/formation coupled to electron transfer
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234,
PHYS 31-Redox free energies and one-electron energy levels from density functional theory based molecular dynamics
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234,
PHYS 97-Density functional based molecular dynamics simulation of the aqueous hydroxyl and thiyl radical
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234,
Free energy calculation of water addition coupled to reduction of aqueous RuO<sub>4</sub><SUP>-</SUP>
– The Journal of Chemical Physics
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126,
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Electron Transfer Properties from Atomistic Simulations and Density Functional Theory
– Chimia
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61,
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Calculation of Redox Properties: Understanding Short- and Long-Range Effects in Rubredoxin
– The journal of physical chemistry. B
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111,
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Ab initio molecular dynamics study of ascorbic acid in aqueous solution
– Molecular Physics
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105,
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PHYS 593-Diabatic free energy curves from vertical gap energies: An ab initio molecular dynamics approach
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Ligand field effects on the aqueous Ru(III)/Ru(II) redox couple from an all-atom density functional theory perspective
– Journal of chemical theory and computation
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2,
1403
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Long-range solvent effects on the orbital interaction mechanism of water acidity enhancement in metal ion solutions: A comparative study of the electronic structure of aqueous Mg and Zn dications
– Journal of Physical Chemistry B
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110,
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From solvent fluctuations to quantitative redox properties of quinones in methanol and acetonitrile
– Angewandte Chemie - International Edition
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Tribute to Michael L. Klein: Scientist, Teacher, and Mentor
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