| 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 | 638 | 2020 |
| An ab initio molecular dynamics study of the aqueous liquid-vapor interface IFW Kuo, CJ Mundy Science 303 (5658), 658-660, 2004 | 423 | 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 | 412 | 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 | 363 | 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 | 272 | 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 | 262 | 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 | 249 | 2000 |
| On the classical statistical mechanics of non-Hamiltonian systems ME Tuckerman, CJ Mundy, GJ Martyna EPL (Europhysics Letters) 45 (2), 149, 1999 | 197 | 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 | 194 | 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 | 170 | 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 | 168 | 2013 |
| Intermolecular potentials for branched alkanes and the vapour-liquid phase equilibria of n-heptane, 2-methylhexane, and 3-ethylpentane J By, I SIEPMANN, GM MARCUS Molecular Physics 90 (5), 687-694, 1997 | 157 | 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 | 152 | 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 | 147 | 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 | 139 | 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 | 137 | 2007 |
| 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 | 131 | 2006 |
| 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 | 130 | 2011 |
| Bonding in the superionic phase of water N Goldman, LE Fried, IFW Kuo, CJ Mundy Physical review letters 94 (21), 217801, 2005 | 127 | 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 | 121 | 2005 |
Gregory SchenterPacific Northwest National LaboratoryVerified email at pnnl.gov
