Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution.
Journal of Chemical Physics
(2019)
150
041716
(doi: 10.1063/1.5054843)
Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian
Molecular Physics
(2018)
116
3114
Water adsorption on the P-rich GaP(100) surface: optical spectroscopy from first principles
New Journal of Physics
(2017)
20
033031
(doi: 10.1088/1367-2630/aaaf38)
Charge compensation at the interface between the polar Na-Cl(111) surface and a NaCl aqueous solution
Journal of Chemical Physics
(2017)
147
104702
(doi: 10.1063/1.4987019)
Effects of third-order susceptibility in sum frequency generation spectra: A molecular dynamics study in liquid water
Physical chemistry chemical physics : PCCP
(2017)
20
3040
(doi: 10.1039/c7cp01978e)
Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces
Physical Review B
(2016)
94
245309
(doi: 10.1103/physrevb.94.245309)
Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water
Journal of Physical Chemistry Letters
(2016)
7
2696
(doi: 10.1021/acs.jpclett.6b01127)
- All-Atom Computation of Vertical and Adiabatic Ionization Energy of the Aqueous Hydroxide Anion
(2016)
269
(doi: 10.1201/b13900-21)
Computing the dielectric constant of liquid water at constant dielectric displacement
Physical Review B
(2016)
93
144201
(doi: 10.1103/PhysRevB.93.144201)
Interplay between trapped electronic states and protons at the TiO2 water interface
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251
Density Functional Theory Calculation of the Band Alignment of (10(1)over-bar0) InxGa1-xN/Water Interfaces
J Phys Chem B
(2016)
120
1928
(doi: 10.1021/acs.jpcb.5b09807)
Interfacial structures and acidity of edge surfaces of ferruginous smectites
Geochimica et Cosmochimica Acta
(2015)
168
293
(doi: 10.1016/j.gca.2015.07.015)
Reductive Hydrogenation of the Aqueous Rutile TiO2(110) Surface
Electrochimica Acta
(2015)
179
658
The temperature dependence of the symmetry factor for a model Fe3+(aq)/Fe2+(aq) redox half reaction
Molecular Physics
(2015)
113
2463
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles.
Journal of Physical Chemistry B
(2015)
119
9651
(doi: 10.1021/acs.jpcb.5b04189)
Temperature dependence of interfacial structures and acidity of clay edge surfaces
Geochimica et Cosmochimica Acta
(2015)
160
91
(doi: 10.1016/j.gca.2015.04.005)
Aqueous transition-metal cations as impurities in a wide gap oxide: the Cu(2+)/Cu(+) and Ag(2+)/Ag(+) redox couples revisited.
J Phys Chem B
(2014)
119
1152
(doi: 10.1021/jp506691h)
Redox potentials and acidity constants from density functional theory based molecular dynamics
Accounts of chemical research
(2014)
47
3522
(doi: 10.1021/ar500268y)
Frontispiece: Aligning Electronic and Protonic Energy Levels of Proton‐Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
Angewandte Chemie International Edition
(2014)
53
n/a
(doi: 10.1002/anie.201484561)
