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。Density, structure, and dynamics of water: The effect of van der Waals interactions
Jue Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Role of Nonlocal Exchange in Molecular Crystals: The Case of Two Proton-ordered Phases of Ice
Frederic Labat et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and ice Ih
Brian Kolb et al.
PHYSICAL REVIEW B (2011)
Quantum nature of the hydrogen bond
Xin-Zheng Li et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Hydrogen bonds and O•••O interactions in proton-ordered ices. DFT computations with periodic boundary conditions
M. V. Vener et al.
CHEMICAL PHYSICS LETTERS (2010)
Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
F. -F. Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A van der Waals density functional study of ice Ih
Ikutaro Hamada
JOURNAL OF CHEMICAL PHYSICS (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Continuum variational and diffusion quantum Monte Carlo calculations
R. J. Needs et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
Chemical accuracy for the van der Waals density functional
Jiri Klimes et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2010)
New Phases of Water Ice Predicted at Megabar Pressures
Burkhard Militzer et al.
PHYSICAL REVIEW LETTERS (2010)
Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Accurate dipole polarizabilities for water clusters n=2-12 at the coupled-cluster level of theory and benchmarking of various density functionals
Jeff R. Hammond et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space
Joseph A. Morrone et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice
Alessandro Erba et al.
JOURNAL OF PHYSICAL CHEMISTRY B (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)
Importance of van der Waals Interactions in Liquid Water
I-Chun Lin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Ice XV: A New Thermodynamically Stable Phase of Ice
Christoph G. Salzmann et al.
PHYSICAL REVIEW LETTERS (2009)
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2009)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Lattice match in density functional calculations: ice Ih vs. beta-AgI
Peter J. Feibelman
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy
Andreas Hermann et al.
PHYSICAL REVIEW LETTERS (2008)
Surface Energy and Surface Proton Order of Ice Ih
Ding Pan et al.
PHYSICAL REVIEW LETTERS (2008)
When is H2O not water?
Chris J. Pickard et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit
Biswajit Santra et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
A blind structure prediction of ice XIV
Gareth A. Tribello et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Orientational defects in ice Ih: An interpretation of electrical conductivity measurements
M de Koning et al.
PHYSICAL REVIEW LETTERS (2006)
Hydrogen-bond topology and the ice VII/VIII and ice Ih/XI proton-ordering phase transitions -: art. no. 135701
SJ Singer et al.
PHYSICAL REVIEW LETTERS (2005)
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101
D Alfè et al.
PHYSICAL REVIEW B (2004)
Phase diagram of water from computer simulation
E Sanz et al.
PHYSICAL REVIEW LETTERS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
分享论文
