Absolute acidity of clay edge sites from ab-initio simulations
Geochimica et Cosmochimica Acta
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94
1
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Free energies of absorption of alkali ions onto beidellite and montmorillonite surfaces from constrained molecular dynamics simulations
Geochimica Et Cosmochimica Acta
(2012)
91
109
(doi: 10.1016/j.gca.2012.04.060)
Alignment of electronic energy levels at electrochemical interfaces
Phys Chem Chem Phys
(2012)
14
11245
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Oxide/water interfaces: How the surface chemistry modifies interfacial water properties
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243
Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO 2(110)
ChemCatChem
(2012)
4
636
(doi: 10.1002/cctc.201100498)
Oxide/water interfaces: how the surface chemistry modifies interfacial water properties
Journal of Physics: Condensed Matter
(2012)
24
124106
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
(2012)
136
034506
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The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode.
J Chem Phys
(2011)
134
244508
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Absolute pK(a) Values and Solvation Structure of Amino Acids from Density Functional Based Molecular Dynamics Simulation
Journal of chemical theory and computation
(2011)
7
1951
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Acidity constants and solvation structures of amino acids via DFTMD
ABSTR PAP AM CHEM S
(2010)
240
Aligning electronic energy levels at theTiO2/H2Ointerface
Physical Review B
(2010)
82
081406
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Acidity constants from DFT-based molecular dynamics simulations.
J Phys Condens Matter
(2010)
22
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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
(2009)
101
2885
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Redox potentials and pK(a) for benzoquinone from density functional theory based molecular dynamics
J Chem Phys
(2009)
131
154504
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Conformational and orientational order and disorder in solid polytetrafluoroethylene
Molecular Physics
(2009)
97
355
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Computing the symmetry factor of redox-reactions using transition path sampling
ABSTR PAP AM CHEM S
(2009)
238
Density functional characterization of the acidity and redox activity of solid oxide-water interfaces
ABSTR PAP AM CHEM S
(2009)
238
Density functional molecular dynamics calculation of the dissociation constant of liquid water
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2009)
238
