Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations
Geochimica Et Cosmochimica Acta
(2014)
140
410
(doi: 10.1016/j.gca.2014.05.044)
The ionization potential of aqueous hydroxide computed using many-body perturbation theory
Journal of Chemical Physics
(2014)
141
034501
(doi: 10.1063/1.4887259)
The electric double layer at a rutile TiO2 water interface modelled using density functional theory based molecular dynamics simulation
Journal of Physics Condensed Matter
(2014)
26
244108
Solute–Solvent Charge-Transfer Excitations and Optical Absorption of Hydrated Hydroxide from Time-Dependent Density-Functional Theory
Journal of Chemical Theory and Computation
(2014)
10
2465
(doi: 10.1021/ct5002889)
Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface
The Journal of Physical Chemistry C
(2014)
118
5437
(doi: 10.1021/jp500769q)
Modeling the oxygen evolution reaction on metal oxides: The infuence of unrestricted DFT calculations
Journal of Physical Chemistry C
(2014)
118
4095
(doi: 10.1021/jp409373c)
Surface acidity from first principle simulations
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
248
Electronic energy level alignment at the water interface of a model oxide and nitride photoelectrode
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
248
Interfacial properties of clay minerals: Surface acidity and polarizable force field parametrization from ab-initio simulations
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
247
Aligning electronic and protonic energy levels of proton-coupled electron transfer in water oxidation on aqueous TiO2
Angewandte Chemie - International Edition
(2014)
53
12046
(doi: 10.1002/anie.201405648)
Activation of the OH bond of water and hydroxide groups adsorbed at transition metal oxide interfaces
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
248
Structure, pKa, and vibrational signatures of oxide/water interfaces, including electrolytes, from first principles DFT-MD simulations
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2014)
248
Understanding surface acidity of gibbsite with first principles molecular dynamics simulations
Geochimica Et Cosmochimica Acta
(2013)
120
487
(doi: 10.1016/j.gca.2013.06.043)
Acidity of edge surface sites of montmorillonite and kaolinite
Geochimica Et Cosmochimica Acta
(2013)
117
180
(doi: 10.1016/j.gca.2013.04.008)
Solution structures and acidity constants of molybdic acid
The Journal of Physical Chemistry Letters
(2013)
4
2926
(doi: 10.1021/jz401444m)
Hydration, acidity and metal complexing of polysulfide species: A first principles molecular dynamics study
Chemical Physics Letters
(2013)
563
9
(doi: 10.1016/j.cplett.2013.01.046)
Proton coupled electron transfer in water photo-oxidation at rutile TiO2(110) water interface
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2013)
245
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulations
J Phys Chem Lett
(2012)
4
83
(doi: 10.1021/jz301858g)
Aqueous Redox Chemistry and the Electronic Band Structure of Liquid Water
J Phys Chem Lett
(2012)
3
3411
(doi: 10.1021/jz3015293)
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)
