Absolute acidity of clay edge sites from ab-initio simulations
– Geochimica et Cosmochimica Acta
(2012)
94,
1
(DOI: 10.1016/j.gca.2012.07.010)
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
(2012)
14,
11245
(DOI: 10.1039/c2cp41652b)
Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO <inf>2</inf>(110)
– ChemCatChem
(2012)
4,
636
(DOI: 10.1002/cctc.201100498)
Oxide/water interfaces: how the surface chemistry modifies interfacial water properties.
– J Phys Condens 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
(DOI: 10.1021/ct2007154)
Activation energy for a model ferrous-ferric half reaction from transition path sampling
– The Journal of chemical physics
(2012)
136,
034506
(DOI: 10.1063/1.3677195)
Oxide/water interfaces: How the surface chemistry modifies interfacial water properties
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2012)
243,
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 pKa 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
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2010)
240,
Aligning electronic energy levels at the TiO<sub>2</sub>/H<sub>2</sub>O interface
– Physical Review B - Condensed Matter and Materials Physics
(2010)
82,
081406
(DOI: 10.1103/physrevb.82.081406)
Acidity constants from DFT-based molecular dynamics simulations
– Journal of physics. Condensed matter : an Institute of Physics journal
(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.
– J Chem Phys
(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
– ABSTR PAP AM CHEM S
(2009)
238,