Christopher J. Mundy
Christopher J. Mundy
Verifierad e-postadress på pnnl.gov
TitelCiteras avÅr
An ab initio molecular dynamics study of the aqueous liquid-vapor interface
IFW Kuo, CJ Mundy
Science 303 (5658), 658-660, 2004
3702004
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
3602004
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, ...
J. Phys. Chem. B 113 (35), 11959-11964, 2009
2982009
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
2442006
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
2242000
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
2112005
On the classical statistical mechanics of non-Hamiltonian systems
ME Tuckerman, CJ Mundy, GJ Martyna
EPL (Europhysics Letters) 45 (2), 149, 1999
1721999
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
1512009
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
1431997
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
1322006
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
1231997
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
1222006
Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces
DJ Tobias, AC Stern, MD Baer, Y Levin, CJ Mundy
Annual review of physical chemistry 64, 339-359, 2013
1212013
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
1202011
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
1162007
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
1032011
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
1032005
Bonding in the superionic phase of water
N Goldman, LE Fried, IFW Kuo, CJ Mundy
Physical review letters 94 (21), 217801, 2005
982005
Hydroxide anion at the air–water interface
CJ Mundy, IFW Kuo, ME Tuckerman, HS Lee, DJ Tobias
Chemical Physics Letters 481 (1-3), 2-8, 2009
952009
Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal as a function of temperature from
NJ Hess, ME Bowden, VM Parvanov, C Mundy, SM Kathmann, ...
The Journal of chemical physics 128 (3), 034508, 2008
942008
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Artiklar 1–20