Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
出版年份 2019 全文链接
标题
Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 151, Issue 12, Pages 124102
出版商
AIP Publishing
发表日期
2019-09-24
DOI
10.1063/1.5119124
参考文献
相关参考文献
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- (2019) Yang Yang et al. Journal of Physical Chemistry Letters
- Multicomponent density functional theory with density fitting
- (2019) Daniel Mejía-Rodríguez et al. JOURNAL OF CHEMICAL PHYSICS
- Alternative forms and transferability of electron-proton correlation functionals in nuclear-electronic orbital density functional theory
- (2018) Kurt R. Brorsen et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent Coupled Cluster Singles and Doubles Theory within the Nuclear-Electronic Orbital Framework
- (2018) Fabijan Pavošević et al. Journal of Chemical Theory and Computation
- Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities
- (2017) Yang Yang et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries
- (2017) Kurt R. Brorsen et al. Journal of Physical Chemistry Letters
- Proton-Coupled Electron Transfer: Moving Together and Charging Forward
- (2015) Sharon Hammes-Schiffer JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electron-nucleus correlation functional for multicomponent density-functional theory
- (2014) Taro Udagawa et al. PHYSICAL REVIEW A
- Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space
- (2013) Scott Habershon et al. Annual Review of Physical Chemistry
- Theory of Coupled Electron and Proton Transfer Reactions
- (2010) Sharon Hammes-Schiffer et al. CHEMICAL REVIEWS
- Localized Hartree product treatment of multiple protons in the nuclear-electronic orbital framework
- (2010) Benjamin Auer et al. JOURNAL OF CHEMICAL PHYSICS
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport et al. JOURNAL OF CHEMICAL PHYSICS
- Properties of the exact universal functional in multicomponent density functional theory
- (2009) Arindam Chakraborty et al. JOURNAL OF CHEMICAL PHYSICS
- Multicomponent density-functional theory for electrons and nuclei
- (2008) Thomas Kreibich et al. PHYSICAL REVIEW A
- Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory
- (2008) Arindam Chakraborty et al. PHYSICAL REVIEW LETTERS
- Colle-Salvetti-type correction for electron–nucleus correlation in the nuclear orbital plus molecular orbital theory
- (2007) Yutaka Imamura et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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