标题
First-principles energetics of water clusters and ice: A many-body analysis
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 139, Issue 24, Pages 244504
出版商
AIP Publishing
发表日期
2013-12-31
DOI
10.1063/1.4852182
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: Energy benchmarking with quantum Monte Carlo for water nano-droplets and bulk liquid water
- (2013) D. Alfè et al. JOURNAL OF CHEMICAL PHYSICS
- Energy benchmarks for water clusters and ice structures from an embedded many-body expansion
- (2013) M. J. Gillan et al. JOURNAL OF CHEMICAL PHYSICS
- On the accuracy of van der Waals inclusive density-functional theory exchange-correlation functionals for ice at ambient and high pressures
- (2013) Biswajit Santra et al. JOURNAL OF CHEMICAL PHYSICS
- A Critical Assessment of Two-Body and Three-Body Interactions in Water
- (2013) Gregory R. Medders et al. Journal of Chemical Theory and Computation
- Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
- (2013) Gino A. DiLabio et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Ice phases under ambient and high pressure: Insights from density functional theory
- (2013) Yuan Fang et al. PHYSICAL REVIEW B
- Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water
- (2013) Albert P. Bartók et al. PHYSICAL REVIEW B
- The embedded many-body expansion for energetics of molecular crystals
- (2012) P. J. Bygrave et al. JOURNAL OF CHEMICAL PHYSICS
- Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters
- (2012) M. J. Gillan et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio molecular dynamics study of water at constant pressure using converged basis sets and empirical dispersion corrections
- (2012) Zhonghua Ma et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- A (Nearly) Universally Applicable Method for Modeling Noncovalent Interactions Using B3LYP
- (2012) Edmanuel Torres et al. Journal of Physical Chemistry Letters
- The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both
- (2012) Yimin Wang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- A molecular perspective of water at metal interfaces
- (2012) Javier Carrasco et al. NATURE MATERIALS
- Assessment of density functional theory to calculate the phase transition pressure of ice
- (2012) Ohki Kambara et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Dispersion Interactions and Vibrational Effects in Ice as a Function of Pressure: A First Principles Study
- (2012) Éamonn D. Murray et al. PHYSICAL REVIEW LETTERS
- Quantum Monte Carlo and Related Approaches
- (2011) Brian M. Austin et al. CHEMICAL REVIEWS
- Van der Waals effects inab initiowater at ambient and supercritical conditions
- (2011) Romain Jonchiere 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
- Structural and Vibrational Properties of Liquid Water from van der Waals Density Functionals
- (2011) Cui Zhang et al. Journal of Chemical Theory and Computation
- Ab Initio van der Waals Interactions in Simulations of Water Alter Structure from Mainly Tetrahedral to High-Density-Like
- (2011) Andreas Møgelhøj et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Liquid structures of water, methanol, and hydrogen fluoride at ambient conditions from first principles molecular dynamics simulations with a dispersion corrected density functional
- (2011) Matthew J. McGrath et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and iceIh
- (2011) Brian Kolb et al. PHYSICAL REVIEW B
- Hydrogen Bonds and van der Waals Forces in Ice at Ambient and High Pressures
- (2011) Biswajit Santra et al. PHYSICAL REVIEW LETTERS
- Molpro: a general-purpose quantum chemistry program package
- (2011) Hans-Joachim Werner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters
- (2010) F.-F. Wang et al. JOURNAL OF CHEMICAL PHYSICS
- A van der Waals density functional study of ice Ih
- (2010) Ikutaro Hamada JOURNAL OF CHEMICAL PHYSICS
- Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons
- (2010) Albert P. Bartók et al. PHYSICAL REVIEW LETTERS
- 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
- Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations
- (2009) Biswajit Santra 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
- The water-benzene interaction: Insight from electronic structure theories
- (2009) Jie Ma et al. JOURNAL OF CHEMICAL PHYSICS
- Van der Waals Interactions in Density-Functional Theory: Rare-Gas Diatomics
- (2009) Felix O. Kannemann et al. Journal of Chemical Theory and Computation
- Static and Dynamical Properties of Liquid Water from First Principles by a Novel Car−Parrinello-like Approach
- (2009) Thomas D. Kühne et al. Journal of Chemical Theory and Computation
- CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures
- (2009) Desiree M. Bates 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
- Continuum variational and diffusion quantum Monte Carlo calculations
- (2009) R J Needs et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
- (2009) Paolo Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Ice XV: A New Thermodynamically Stable Phase of Ice
- (2009) Christoph G. Salzmann et al. PHYSICAL REVIEW LETTERS
- 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
- (2008) Biswajit Santra et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio molecular dynamics using hybrid density functionals
- (2008) Manuel Guidon et al. JOURNAL OF CHEMICAL PHYSICS
- Toward the Exact Solution of the Electronic Schrödinger Equation for Noncovalent Molecular Interactions: Worldwide Distributed Quantum Monte Carlo Calculations†
- (2008) Martin Korth et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers
- (2008) Erin E. Dahlke et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Lattice match in density functional calculations: ice Ih vs. β-AgI
- (2008) Peter J. Feibelman PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started