Finite Maxwell field and electric displacement Hamiltonians derived from a current dependent Lagrangian
M Sprik
– Molecular Physics
(2018)
116,
3114
Water adsorption on the P-rich GaP(100) surface: Optical spectroscopy from first principles
MM May, M Sprik
– 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
T Sayer, C Zhang, M Sprik
– J Chem Phys
(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
T Joutsuka, T Hirano, M Sprik, A Morita
– Physical chemistry chemical physics : PCCP
(2017)
20,
3040
(DOI: 10.1039/c7cp01978e)
Finite field methods for the supercell modeling of charged insulator/electrolyte interfaces
C Zhang, M Sprik
– Physical Review B
(2016)
94,
245309
(DOI: 10.1103/physrevb.94.245309)
Computing the Kirkwood <i>g</i>-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water
C Zhang, J Hutter, M Sprik
– Journal of Physical Chemistry Letters
(2016)
7,
2696
(DOI: 10.1021/acs.jpclett.6b01127)
Computing the dielectric constant of liquid water at constant dielectric displacement
C Zhang, M Sprik
– Physical Review B
(2016)
93,
144201
(DOI: 10.1103/PhysRevB.93.144201)
Density Functional Theory Calculation of the Band Alignment of (101̅0) In x Ga1–x N/Water Interfaces
AC Meng, J Cheng, M Sprik
– Journal of Physical Chemistry B
(2016)
120,
1928
(DOI: 10.1021/acs.jpcb.5b09807)
Interplay between trapped electronic states and protons at the TiO2 water interface
J Cheng, M Sprik
– ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY
(2016)
251,
All-Atom Computation of Vertical and Adiabatic Ionization Energy of the Aqueous Hydroxide Anion
J Cheng, M Sprik
(2016)
304
(DOI: 10.1201/b13900-21)
Interfacial structures and acidity of edge surfaces of ferruginous smectites
X Liu, J Cheng, M Sprik, X Lu, R Wang
– Geochimica et Cosmochimica Acta
(2015)
168,
293
(DOI: 10.1016/j.gca.2015.07.015)
Reductive Hydrogenation of the Aqueous Rutile TiO<sub>2</sub>(110) Surface
J Cheng, X Liu, J VandeVondele, M Sprik
– Electrochimica Acta
(2015)
179,
658
The temperature dependence of the symmetry factor for a model Fe<SUP>3+</SUP> (aq)/Fe<SUP>2+</SUP> (aq) redox half reaction
C Drechsel-Grau, M Sprik
– Molecular Physics
(2015)
113,
2463
Electronic Energy Levels and Band Alignment for Aqueous Phenol and Phenolate from First Principles.
D Opalka, TA Pham, M Sprik, G Galli
– The 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
X Liu, X Lu, J Cheng, M Sprik, R Wang
– Geochimica et Cosmochimica Acta
(2015)
160,
91
(DOI: 10.1016/j.gca.2015.04.005)
Molecular Simulation Study of Hydrated Na-Rectorite
J Zhou, ES Boek, J Zhu, X Lu, M Sprik, H He
– Langmuir
(2015)
31,
2008
(DOI: 10.1021/la503900h)
Aqueous transition-metal cations as impurities in a wide gap oxide: The Cu<sup>2+</sup>/Cu<sup>+</sup> and Ag<sup>2+</sup>/Ag<sup>+</sup> redox couples revisited
X Liu, J Cheng, M Sprik
– Journal of Physical Chemistry B
(2014)
119,
1152
(DOI: 10.1021/jp506691h)
Redox potentials and acidity constants from density functional theory based molecular dynamics
J Cheng, X Liu, J VandeVondele, M Sulpizi, M Sprik
– 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 TiO<sub>2</sub>
J Cheng, X Liu, JA Kattirtzi, J VandeVondele, M Sprik
– Angew Chem Int Ed Engl
(2014)
53,
n/a
(DOI: 10.1002/anie.201484561)
Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations
X Liu, J Cheng, M Sprik, X Lu, R Wang
– Geochimica et Cosmochimica Acta
(2014)
140,
410
(DOI: 10.1016/j.gca.2014.05.044)