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A partitioned correlation function interaction approach for describing electron correlation in atoms
A partitioned correlation function interaction approach for describing electron correlation in atoms
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A partitioned correlation function interaction approach for describing electron correlation in atoms

Verdebout, S ; Rynkun, P ; Jönsson, P ; Gaigalas, G ; Fischer, C Froese ; Godefroid, M

Journal of physics. B, Atomic, molecular, and optical physics, 2013-04, Vol.46 (8), p.85003-1-18 [Periódico revisado por pares]

Bristol: IOP Publishing

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Density functional theory with correct long-range asymptotic behavior
Density functional theory with correct long-range asymptotic behavior
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Density functional theory with correct long-range asymptotic behavior

BAER, Roi ; NEUHAUSER, Daniel

Physical review letters, 2005-02, Vol.94 (4), p.043002.1-043002.4, Article 043002 [Periódico revisado por pares]

Ridge, NY: American Physical Society

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3
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
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Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function

Roemelt, Michael ; Neese, Frank

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3069-3083 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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4
Implementation of time-dependent density functional response equations
Implementation of time-dependent density functional response equations
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Implementation of time-dependent density functional response equations

van Gisbergen, S.J.A. ; Snijders, J.G. ; Baerends, E.J.

Computer physics communications, 1999, Vol.118 (2), p.119-138 [Periódico revisado por pares]

Amsterdam: Elsevier B.V

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5
Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects
Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects
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Systematic Study of the Basis Set Superposition Error in Core–Electron Correlation Effects

Schwabe, Tobias

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (13), p.2879-2883 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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6
Estimates of the Ab Initio Limit for π−π Interactions:  The Benzene Dimer
Estimates of the Ab Initio Limit for π−π Interactions:  The Benzene Dimer
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Estimates of the Ab Initio Limit for π−π Interactions:  The Benzene Dimer

Sinnokrot, Mutasem Omar ; Valeev, Edward F ; Sherrill, C. David

Journal of the American Chemical Society, 2002-09, Vol.124 (36), p.10887-10893 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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7
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space
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Bond Order Analysis Based on the Laplacian of Electron Density in Fuzzy Overlap Space

Lu, Tian ; Chen, Feiwu

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (14), p.3100-3108 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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8
MXene: A New Family of Promising Hydrogen Storage Medium
MXene: A New Family of Promising Hydrogen Storage Medium
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MXene: A New Family of Promising Hydrogen Storage Medium

Hu, Qianku ; Sun, Dandan ; Wu, Qinghua ; Wang, Haiyan ; Wang, Libo ; Liu, Baozhong ; Zhou, Aiguo ; He, Julong

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-12, Vol.117 (51), p.14253-14260 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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9
CO Dimer: New Potential Energy Surface and Rovibrational Calculations
CO Dimer: New Potential Energy Surface and Rovibrational Calculations
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CO Dimer: New Potential Energy Surface and Rovibrational Calculations

Dawes, Richard ; Wang, Xiao-Gang ; Carrington, Tucker

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (32), p.7612-7630 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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10
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions
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Performance of M06, M06-2X, and M06-HF Density Functionals for Conformationally Flexible Anionic Clusters: M06 Functionals Perform Better than B3LYP for a Model System with Dispersion and Ionic Hydrogen-Bonding Interactions

Walker, Martin ; Harvey, Andrew J. A ; Sen, Ananya ; Dessent, Caroline E. H

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-11, Vol.117 (47), p.12590-12600 [Periódico revisado por pares]

Washington, DC: American Chemical Society

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