Predicting vapor liquid equilibria using density functional theory: A case study of argon
出版年份 2018 全文链接
标题
Predicting vapor liquid equilibria using density functional theory: A case study of argon
作者
关键词
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出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 148, Issue 22, Pages 224501
出版商
AIP Publishing
发表日期
2018-06-13
DOI
10.1063/1.5025726
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Predicting vapor-liquid phase equilibria with augmented ab initio interatomic potentials
- (2017) Maryna Vlasiuk et al. JOURNAL OF CHEMICAL PHYSICS
- Ab initio interatomic potentials and the thermodynamic properties of fluids
- (2017) Maryna Vlasiuk et al. JOURNAL OF CHEMICAL PHYSICS
- Performance of density functionals for modeling vapor liquid equilibria of CO2 and SO2
- (2017) Himanshu Goel et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Phase Equilibria and Condensed Phase Properties of Fluorinated Alkanes via First Principles Simulations
- (2017) Himanshu Goel et al. ChemistrySelect
- Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications
- (2016) Jan Řezáč et al. CHEMICAL REVIEWS
- Perspective: How good is DFT for water?
- (2016) Michael J. Gillan et al. JOURNAL OF CHEMICAL PHYSICS
- Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields
- (2016) Mary J. Van Vleet et al. Journal of Chemical Theory and Computation
- Vapor Liquid Equilibria of Hydrofluorocarbons Using Dispersion-Corrected and Nonlocal Density Functionals
- (2016) Himanshu Goel et al. Journal of Chemical Theory and Computation
- Structural, Dynamical, and Electronic Properties of Liquid Water: A Hybrid Functional Study
- (2016) Francesco Ambrosio et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
- (2015) Mauro Del Ben et al. JOURNAL OF CHEMICAL PHYSICS
- Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach
- (2015) Mauro Del Ben et al. JOURNAL OF CHEMICAL PHYSICS
- Many-Body Effects on the Thermodynamics of Fluids, Mixtures, and Nanoconfined Fluids
- (2015) Caroline Desgranges et al. Journal of Chemical Theory and Computation
- Density and Compressibility of Liquid Water and Ice from First-Principles Simulations with Hybrid Functionals
- (2015) Alex P. Gaiduk et al. Journal of Physical Chemistry Letters
- Assessing the accuracy of the van der Waals density functionals for rare-gas and small molecular systems
- (2015) Martin Callsen et al. PHYSICAL REVIEW B
- The random phase approximation applied to ice
- (2014) M. Macher et al. JOURNAL OF CHEMICAL PHYSICS
- The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water
- (2014) Robert A. DiStasio et al. JOURNAL OF CHEMICAL PHYSICS
- Electronic Structure of Aqueous Sulfuric Acid from First-Principles Simulations with Hybrid Functionals
- (2014) Quan Wan et al. Journal of Physical Chemistry Letters
- Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV
- (2014) Mauro Del Ben et al. Journal of Physical Chemistry Letters
- Nonlocal van der Waals functionals: The case of rare-gas dimers and solids
- (2013) Fabien Tran et al. JOURNAL OF CHEMICAL PHYSICS
- Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme
- (2013) Mauro Del Ben et al. Journal of Chemical Theory and Computation
- Dielectric Properties of Water Ice, the Ice Ih/XI Phase Transition, and an Assessment of Density Functional Theory
- (2013) Mandes Schönherr et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory
- (2013) Mauro Del Ben et al. Journal of Physical Chemistry Letters
- Climbing the ladder of density functional approximations
- (2013) John P. Perdew MRS BULLETIN
- Nonlocal van der Waals density functional made simple and efficient
- (2013) Riccardo Sabatini et al. PHYSICAL REVIEW B
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
- (2012) Jiří Klimeš et al. JOURNAL OF CHEMICAL PHYSICS
- Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach
- (2012) Mauro Del Ben et al. Journal of Chemical Theory and Computation
- Random-phase approximation and its applications in computational chemistry and materials science
- (2012) Xinguo Ren et al. JOURNAL OF MATERIALS SCIENCE
- Electron correlation methods based on the random phase approximation
- (2012) Henk Eshuis et al. THEORETICAL CHEMISTRY ACCOUNTS
- Challenges for Density Functional Theory
- (2011) Aron J. Cohen et al. CHEMICAL REVIEWS
- First Principles Simulations of the Infrared Spectrum of Liquid Water Using Hybrid Density Functionals
- (2011) Cui Zhang et al. Journal of Chemical Theory and Computation
- Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory
- (2011) Matthew J. McGrath et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Random-phase approximation correlation methods for molecules and solids
- (2011) A. Heßelmann et al. MOLECULAR PHYSICS
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- Vapor-liquid nucleation of argon: Exploration of various intermolecular potentials
- (2010) Matthew J. McGrath et al. JOURNAL OF CHEMICAL PHYSICS
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- Argon pair potential at basis set and excitation limits
- (2010) Konrad Patkowski 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
- Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations
- (2010) Manuel Guidon et al. Journal of Chemical Theory and Computation
- Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions
- (2010) Lars Goerigk et al. Journal of Chemical Theory and Computation
- Ab initiopair potential energy curve for the argon atom pair and thermophysical properties for the dilute argon gas. II. Thermophysical properties for low-density argon
- (2010) Eckhard Vogel et al. MOLECULAR PHYSICS
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- On the Clausius–Clapeyron Vapor Pressure Equation
- (2009) S. Velasco et al. JOURNAL OF CHEMICAL EDUCATION
- Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon
- (2009) Andreas Hermann et al. JOURNAL OF CHEMICAL PHYSICS
- Investigation of Exchange Energy Density Functional Accuracy for Interacting Molecules
- (2009) Éamonn D. Murray et al. Journal of Chemical Theory and Computation
- Self-Consistent Polarization Density Functional Theory: Application to Argon†
- (2009) Katie A. Maerzke et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ab initiopair potential energy curve for the argon atom pair and thermophysical properties of the dilute argon gas. I. Argon–argon interatomic potential and rovibrational spectra
- (2009) Benjamin Jäger et al. MOLECULAR PHYSICS
- Nonlocal van der Waals Density Functional Made Simple
- (2009) Oleg A. Vydrov et al. PHYSICAL REVIEW LETTERS
- 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
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