相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。Solid-solid structural transformations in lennard-jones clusters: Accurate simulations versus the harmonic superposition approximation
Vladimir A. Sharapov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Linearized semiclassical initial value time correlation functions using the thermal Gaussian approximation: Applications to condensed phase systems
Jian Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
New coherent state representation for the imaginary time propagator with applications to forward-backward semiclassical initial value representations of correlation functions
Eli Pollak et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Rigid quantum Monte Carlo simulations of condensed molecular matter:: Water clusters in the n=2→8 range
Stephen F. Langley et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Using the thermal Gaussian approximation for the Boltzmann operator in semiclassical initial value time correlation functions
Jian Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
An accurate and simple quantum model for liquid water
Francesco Paesani et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Feynman-Kleinert linearized path integral (FK-LPI) algorithms for quantum molecular dynamics, with application to water and He(4)
Jens Aage Poulsen et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
The melting temperature of the six site potential model of water
Jose L. F. Abascal et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A new time evolving Gaussian series representation of the imaginary time propagator
Jiushu Shao et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Vapor-liquid equilibria from the triple point up to the critical point for the new generation of TIP4P-like models: TIP4P/Ew, TIP4P/2005, and TIP4P/ice
C. Vega et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Structural transformations and melting in neon clusters: Quantum versus classical mechanics
PA Frantsuzov et al.
PHYSICAL REVIEW LETTERS (2006)
Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water
CD Wick et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Simulating fluid-phase equilibria of water from first principles
MJ McGrath et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Flexible simple point-charge water model with improved liquid-state properties
YJ Wu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Calculation of heat capacities of light and heavy water by path-integral molecular dynamics
M Shiga et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Toward a Monte Carlo program for simulating vapor-liquid phase equilibria from first principles
MJ McGrath et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Thermodynamics and equilibrium structure of Ne38 cluster:: Quantum mechanics versus classical -: art. no. 154305
C Predescu et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Quantum phase transition of water clusters: molecular dynamics simulations with a model potential
S Shin et al.
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2004)
The ice/water interface: Density-temperature phase diagram for the SPC/E model of liquid water
T Bryk et al.
MOLECULAR SIMULATION (2004)
Quantum statistical mechanics with Gaussians: Equilibrium properties of van der Waals clusters
PA Frantsuzov et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Some further applications of discrete path sampling to cluster isomerization
DJ Wales
MOLECULAR PHYSICS (2004)
Gaussian resolutions for equilibrium density matrices
P Frantsuzov et al.
CHEMICAL PHYSICS LETTERS (2003)
Parallel-tempering Monte Carlo study of (H2O)n=6-9
AN Tharrington et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2003)
An intermolecular potential model for the simulation of ice and water near the melting point:: A six-site model of H2O
H Nada et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
A reappraisal of what we have learnt during three decades of computer simulations on water
B Guillot
JOURNAL OF MOLECULAR LIQUIDS (2002)
Car-Parrinello molecular dynamics simulation of liquid water: New results
S Izvekov et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Quantum, intramolecular flexibility, and polarizability effects on the reproduction of the density anomaly of liquid water by simple potential functions
MW Mahoney et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Structure and stability of water clusters (H2O)n, n=8-20:: An ab initio investigation
S Maheshwary et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Quantum effects in liquid water:: Path-integral simulations of a flexible and polarizable ab initio model
HA Stern et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Study of phase changes of the water octamer using parallel tempering and multihistogram methods
P Nigra et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
The water molecule and its interactions: the interaction between theory, modelling, and experiment
JL Finney
JOURNAL OF MOLECULAR LIQUIDS (2001)
A five-site model for liquid water and the reproduction of the density anomaly by rigid, nonpolarizable potential functions
MW Mahoney et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
A molecular-dynamics study of the equation of state of water using a fluctuating-charge model
N Yoshii et al.
CHEMICAL PHYSICS LETTERS (2000)