Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations
Geochimica et Cosmochimica Acta
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91
109
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Alignment of electronic energy levels at electrochemical interfaces
Physical chemistry chemical physics : PCCP
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14
11245
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Oxide/water interfaces: How the surface chemistry modifies interfacial water properties
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Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)
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4
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Oxide/water interfaces: How the surface chemistry modifies interfacial water properties
Journal of physics. Condensed matter : an Institute of Physics journal
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24
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The Silica–Water Interface: How the Silanols Determine the Surface Acidity and Modulate the Water Properties
Journal of chemical theory and computation
(2012)
8
1037
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Activation energy for a model ferrous-ferric half reaction from transition path sampling.
The Journal of Chemical Physics
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136
034506
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The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode.
The Journal of chemical physics
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134
244508
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Absolute pKa Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation
J Chem Theory Comput
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7
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Acidity constants and solvation structures of amino acids via DFTMD
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240
Aligning electronic energy levels at the TiO2/H2O interface
Physical Review B Condensed Matter and Materials Physics
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82
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Acidity constants from DFT-based molecular dynamics simulations
J Phys Condens Matter
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Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics
Journal of Chemical Theory and Computation
(2010)
6
880
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Constrained reaction coordinate dynamics for systems with constraints
Molecular Physics
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101
2885
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Redox potentials and pK(a) for benzoquinone from density functional theory based molecular dynamics
Journal of Chemical Physics
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131
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Conformational and orientational order and disorder in solid polytetrafluoroethylene
Molecular Physics
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97
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Computing the symmetry factor of redox-reactions using transition path sampling
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
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238
Density functional characterization of the acidity and redox activity of solid oxide-water interfaces
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2009)
238
Density functional molecular dynamics calculation of the dissociation constant of liquid water
ABSTR PAP AM CHEM S
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238
The Electron Attachment Energy of the Aqueous Hydroxyl Radical Predicted from the Detachment Energy of the Aqueous Hydroxide Anion
Journal of the American Chemical Society
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131
6046
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