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
Physical chemistry chemical physics : PCCP
(2012)
14
11245
(doi: 10.1039/c2cp41652b)
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 TiO2(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 : an Institute of Physics journal
(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
(doi: 10.1021/ct2007154)
Activation energy for a model ferrous-ferric half reaction from transition path sampling.
J Chem Phys
(2012)
136
034506
(doi: 10.1063/1.3677195)
The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode
The Journal of Chemical Physics
(2011)
134
244508
(doi: 10.1063/1.3597603)
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
(doi: 10.1021/ct100715x)
Acidity constants and solvation structures of amino acids via DFTMD
ABSTR PAP AM CHEM S
(2010)
240
Aligning electronic energy levels at the TiO2/H2O interface
Physical Review B
(2010)
82
081406
(doi: 10.1103/physrevb.82.081406)
Acidity constants from DFT-based molecular dynamics simulations.
Journal of Physics Condensed Matter
(2010)
22
284116
Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics.
Journal of Chemical Theory and Computation
(2010)
6
880
(doi: 10.1021/ct100013q)
Constrained reaction coordinate dynamics for systems with constraints
Molecular Physics
(2009)
101
2885
(doi: 10.1080/00268970310001592746)
Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics
Journal of Chemical Physics
(2009)
131
154504
(doi: 10.1063/1.3250438)
Conformational and orientational order and disorder in solid polytetrafluoroethylene
Molecular Physics
(2009)
97
355
(doi: 10.1080/00268979909482837)
Computing the symmetry factor of redox-reactions using transition path sampling
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2009)
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
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2009)
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
(2009)
131
6046
(doi: 10.1021/ja809155k)
