标题
Van der Waals effects inab initiowater at ambient and supercritical conditions
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 135, Issue 15, Pages 154503
出版商
AIP Publishing
发表日期
2011-10-20
DOI
10.1063/1.3651474
参考文献
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。- Communication: The effect of dispersion corrections on the melting temperature of liquid water
- (2011) Soohaeng Yoo et al. JOURNAL OF CHEMICAL PHYSICS
- Density, structure, and dynamics of water: The effect of van der Waals interactions
- (2011) Jue Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular packing and chemical association in liquid water simulated using ab initio hybrid Monte Carlo and different exchange-correlation functionals
- (2010) Valéry Weber et al. JOURNAL OF CHEMICAL PHYSICS
- Improving the density functional theory description of water with self-consistent polarization
- (2010) Garold Murdachaew et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Improvement in hydrogen bond description using van der Waals-corrected DFT: The case of small water clusters
- (2009) Pier Luigi Silvestrelli CHEMICAL PHYSICS LETTERS
- Van der Waals interactions at surfaces by density functional theory using Wannier functions
- (2009) Pier Luigi Silvestrelli et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional for van der Waals forces accounts for hydrogen bond in benchmark set of water hexamers
- (2009) André K. Kelkkanen et al. JOURNAL OF CHEMICAL PHYSICS
- 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
- (2009) Soohaeng Yoo et al. JOURNAL OF CHEMICAL PHYSICS
- Self-Consistent Polarization Density Functional Theory: Application to Argon†
- (2009) Katie A. Maerzke et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
- (2009) Jochen Schmidt et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Importance of van der Waals Interactions in Liquid Water
- (2009) I-Chun Lin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Density Functionals with Broad Applicability in Chemistry
- (2008) Yan Zhao et al. ACCOUNTS OF CHEMICAL RESEARCH
- Ab initio molecular dynamics using hybrid density functionals
- (2008) Manuel Guidon et al. JOURNAL OF CHEMICAL PHYSICS
- Dissecting the Hydrogen Bond: A Quantum Monte Carlo Approach
- (2008) Fabio Sterpone et al. Journal of Chemical Theory and Computation
- Percolation and three-dimensional structure of supercritical water
- (2008) M. Bernabei et al. PHYSICAL REVIEW E
- Van der Waals Interactions in DFT Made Easy by Wannier Functions
- (2008) Pier Luigi Silvestrelli PHYSICAL REVIEW LETTERS
- Nuclear Quantum Effects in Water
- (2008) Joseph A. Morrone et al. PHYSICAL REVIEW LETTERS
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