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。Perspective: How good is DFT for water?
Michael J. Gillan et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Many-body dispersion corrections for periodic systems: an efficient reciprocal space implementation
Tomas Bucko et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2016)
Water on the MgO(001) Surface: Surface Reconstruction and Ion Solvation
Milan Oncak et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2015)
Long-range correlation energy calculated from coupled atomic response functions
Alberto Ambrosetti et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
Kristian Berland et al.
PHYSICAL REVIEW B (2014)
The role of van der Waals forces in water adsorption on metals
Javier Carrasco et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Tkatchenko-Scheffler van der Waals correction method with and without self-consistent screening applied to solids
Tomas Bucko et al.
PHYSICAL REVIEW B (2013)
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Jiri Klimes et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models
Ozan Karalti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Accurate and Efficient Method for Many-Body van der Waals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2012)
System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
Stephan Ehrlich et al.
CHEMPHYSCHEM (2011)
Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections
Berhane Temelso et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Structures of the Ordered Water Monolayer on MgO(001)
Radoslaw Wlodarczyk et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Density Functional Theory Study of Carboxylic Acids Adsorption and Enolization on Monoclinic Zirconia Surfaces
Alexey V. Ignatchenko
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
Van der Waals density functionals applied to solids
Jiri Klimes et al.
PHYSICAL REVIEW B (2011)
van der Waals Interactions in Ionic and Semiconductor Solids
Guo-Xu Zhang et al.
PHYSICAL REVIEW LETTERS (2011)
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)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers
Andre K. Kelkkanen et al.
JOURNAL OF CHEMICAL PHYSICS (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)
wannier90: A tool for obtaining maximally-localised Wannier functions
Arash A. Mostofi et al.
COMPUTER PHYSICS COMMUNICATIONS (2008)
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)
How strong is the bond between water and salt?
Bo Li et al.
SURFACE SCIENCE (2008)
Ab initio statistical mechanics of surface adsorption and desorption.: I.: H2O on MgO (001) at low coverage
D. Alfe et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
On the structure of the first hydration layer on NaCl(100): Role of hydrogen bonding
Pepa Cabrera-Sanfelix et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Water adsorption on a NaCl (001) surface: A density functional theory study
Yong Yang et al.
PHYSICAL REVIEW B (2006)
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
Stefan Grimme
JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)
Halite-sylvite thermoelasticity
D Walker et al.
AMERICAN MINERALOGIST (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Atomic structure and energetics of adsorbed water on the NaCl(001) surface
JM Park et al.
PHYSICAL REVIEW B (2004)
Physisorption of water on salt surfaces
H Meyer et al.
SURFACE SCIENCE (2001)
Influence of intermolecular hydrogen bonding on water dissociation at the MgO(001) surface
JH Cho et al.
PHYSICAL REVIEW B (2000)
The structure and spectroscopy of monolayers of water on MgO:: An ab initio study
L Delle Site et al.
JOURNAL OF CHEMICAL PHYSICS (2000)