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。Extension of the Polarizable Charge Equilibration Model to Higher Oxidation States with Applications to Ge, As, Se, Br, Sn, Sb, Te, I, Pb, Bi, Po, and At Elements
Julius J. Oppenheim et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Salt-induced Long-to-Short Range Orientational Transition in Water
Julien Duboisset et al.
PHYSICAL REVIEW LETTERS (2018)
The quantum mechanics-based polarizable force field for water simulations
Saber Naserifar et al.
JOURNAL OF CHEMICAL PHYSICS (2018)
Polarizable charge equilibration model for predicting accurate electrostatic interactions in molecules and solids
Saber Naserifar et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Note: Assessment of the SCAN+rVV10 functional for the structure of liquid water
Julia Wiktor et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells
Tao Cheng et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Ab initio theory and modeling of water
Mohan Chen et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Maxima in the thermodynamic response and correlation functions of deeply supercooled water
Kyung Hwan Kim et al.
SCIENCE (2017)
Structure and dynamics of aqueous solutions from PBE-based first-principles molecular dynamics simulations
Tuan Anh Pham et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
Sandeep K. Reddy et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Computing the Kirkwood g-Factor by Combining Constant Maxwell Electric Field and Electric Displacement Simulations: Application to the Dielectric Constant of Liquid Water
Chao Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Antifreeze proteins govern the precipitation of trehalose in a freezing-avoiding insect at low temperature
Xin Wen et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2016)
Modelling Water: A Lifetime Enigma
John F. Ouyang et al.
CHIMIA (2015)
Mechanisms Underlying the Mpemba Effect in Water from Molecular Dynamics Simulations
Jaehyeok Jin et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2015)
Free-Energy Barriers and Reaction Mechanisms for the Electrochemical Reduction of CO on the Cu(100) Surface, Including Multiple Layers of Explicit Solvent at pH 0
Tao Cheng et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
Robert A. DiStasio et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics
Arindam Bankura et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Metastable liquid-liquid transition in a molecular model of water
Jeremy C. Palmer et al.
NATURE (2014)
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
Lawrie B. Skinner et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
On the absolute thermodynamics of water from computer simulations: A comparison of first-principles molecular dynamics, reactive and empirical force fields
Tod A. Pascal et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
A flexible model for water based on TIP4P/2005
Miguel A. Gonzalez et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
On the phase diagram of water with density functional theory potentials: The melting temperature of ice Ih with the Perdew-Burke-Ernzerhof and Becke-Lee-Yang-Parr functionals
Soohaeng Yoo et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate ab initio and hybrid potential energy surfaces, intramolecular vibrational energies, and classical ir spectrum of the water dimer
Alex Shank et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Isobaric-Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
Jochen Schmidt et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Nearest-neighbor oxygen distances in liquid water and ice observed by x-ray Raman based extended x-ray absorption fine structure
Uwe Bergmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Joint structure refinement of x-ray and neutron diffraction data on disordered materials: application to liquid water
A. K. Soper
JOURNAL OF PHYSICS-CONDENSED MATTER (2007)
Tetrahedrality and the relationship between collective structure and radial distribution functions in liquid water
P. E. Mason et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Predictions of the properties of water from first principles
Robert Bukowski et al.
SCIENCE (2007)
Efficient quantum monte carlo energies for molecular dynamics simulations
JC Grossman et al.
PHYSICAL REVIEW LETTERS (2005)
Energetics of hydrogen bond network rearrangements in liquid water
JD Smith et al.
SCIENCE (2004)
The structure of the first coordination shell in liquid water
P Wernet et al.
SCIENCE (2004)
A reappraisal of what we have learnt during three decades of computer simulations on water
B Guillot
JOURNAL OF MOLECULAR LIQUIDS (2002)
Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K
P Mark et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
AK Soper
CHEMICAL PHYSICS (2000)