Christopher J. Mundy
Christopher J. Mundy
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CP2K: An electronic structure and molecular dynamics software package-Quickstep: Efficient and accurate electronic structure calculations
TD Kühne, M Iannuzzi, M Del Ben, VV Rybkin, P Seewald, F Stein, ...
The Journal of Chemical Physics 152 (19), 194103, 2020
An ab initio molecular dynamics study of the aqueous liquid-vapor interface
IFW Kuo, CJ Mundy
Science 303 (5658), 658-660, 2004
Liquid water from first principles: Investigation of different sampling approaches
IFW Kuo, CJ Mundy, MJ McGrath, JI Siepmann, J VandeVondele, M Sprik, ...
The Journal of Physical Chemistry B 108 (34), 12990-12998, 2004
Isobaric− isothermal molecular dynamics simulations utilizing density functional theory: an assessment of the structure and density of water at near-ambient conditions
J Schmidt, J VandeVondele, IFW Kuo, D Sebastiani, JI Siepmann, J Hutter, ...
The Journal of Physical Chemistry B 113 (35), 11959-11964, 2009
Molecular dynamics simulation of liquid water: hybrid density functionals
T Todorova, AP Seitsonen, J Hutter, IFW Kuo, CJ Mundy
The Journal of Physical Chemistry B 110 (8), 3685-3691, 2006
Dynamic ionization of water under extreme conditions
AF Goncharov, N Goldman, LE Fried, JC Crowhurst, IFW Kuo, CJ Mundy, ...
Physical review letters 94 (12), 125508, 2005
General and efficient algorithms for obtaining maximally localized Wannier functions
G Berghold, CJ Mundy, AH Romero, J Hutter, M Parrinello
Physical Review B 61 (15), 10040, 2000
On the classical statistical mechanics of non-Hamiltonian systems
ME Tuckerman, CJ Mundy, GJ Martyna
EPL (Europhysics Letters) 45 (2), 149, 1999
No confinement needed: Observation of a metastable hydrophobic wetting two-layer ice on graphene
GA Kimmel, J Matthiesen, M Baer, CJ Mundy, NG Petrik, RS Smith, ...
Journal of the American Chemical Society 131 (35), 12838-12844, 2009
Understanding the surface potential of water
SM Kathmann, IFW Kuo, CJ Mundy, GK Schenter
The Journal of Physical Chemistry B 115 (15), 4369-4377, 2011
Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces
DJ Tobias, AC Stern, MD Baer, Y Levin, CJ Mundy
arXiv preprint arXiv:1306.6858, 2013
Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane
Molecular Physics 90 (5), 687-694, 1997
Modified nonequilibrium molecular dynamics for fluid flows with energy conservation
ME Tuckerman, CJ Mundy, S Balasubramanian, ML Klein
The Journal of chemical physics 106 (13), 5615-5621, 1997
Simulating fluid-phase equilibria of water from first principles
MJ McGrath, JI Siepmann, IFW Kuo, CJ Mundy, J VandeVondele, J Hutter, ...
The Journal of Physical Chemistry A 110 (2), 640-646, 2006
Electronic effects on the surface potential at the vapor− liquid interface of water
SM Kathmann, IFW Kuo, CJ Mundy
Journal of the American Chemical Society 130 (49), 16556-16561, 2008
The effect of polarizability for understanding the molecular structure of aqueous interfaces
CD Wick, IFW Kuo, CJ Mundy, LX Dang
Journal of chemical theory and computation 3 (6), 2002-2010, 2007
Toward an understanding of the specific ion effect using density functional theory
MD Baer, CJ Mundy
The Journal of Physical Chemistry Letters 2 (9), 1088-1093, 2011
Structure and Dynamics of the Aqueous Liquid− Vapor Interface: A Comprehensive Particle-Based Simulation Study
IFW Kuo, CJ Mundy, BL Eggimann, MJ McGrath, JI Siepmann, B Chen, ...
The Journal of Physical Chemistry B 110 (8), 3738-3746, 2006
Bonding in the superionic phase of water
N Goldman, LE Fried, IFW Kuo, CJ Mundy
Physical review letters 94 (21), 217801, 2005
Isobaric–isothermal Monte Carlo simulations from first principles: application to liquid water at ambient conditions
MJ McGrath, JI Siepmann, IFW Kuo, CJ Mundy, J VandeVondele, J Hutter, ...
ChemPhysChem 6 (9), 1894-1901, 2005
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