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1
Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides
Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides
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Third-order Douglas-Kroll relativistic coupled-cluster theory through connected single, double, triple, and quadruple substitutions: applications to diatomic and triatomic hydrides

Hirata, So ; Yanai, Takeshi ; de Jong, Wibe A ; Nakajima, Takahito ; Hirao, Kimihiko

The Journal of chemical physics, 2004-02, Vol.120 (7), p.3297-3310 [Periódico revisado por pares]

United States

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2
Intermolecular potential and second virial coefficient of the water-hydrogen complex
Intermolecular potential and second virial coefficient of the water-hydrogen complex
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Intermolecular potential and second virial coefficient of the water-hydrogen complex

Hodges, Matthew P ; Wheatley, Richard J ; Schenter, Gregory K ; Harvey, Allan H

The Journal of chemical physics, 2004-01, Vol.120 (2), p.710-720 [Periódico revisado por pares]

United States

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3
Competition between linear and cyclic structures in monochromium carbide clusters CrCn- and CrCn (n = 2-8): a photoelectron spectroscopy and density functional study
Competition between linear and cyclic structures in monochromium carbide clusters CrCn- and CrCn (n = 2-8): a photoelectron spectroscopy and density functional study
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Competition between linear and cyclic structures in monochromium carbide clusters CrCn- and CrCn (n = 2-8): a photoelectron spectroscopy and density functional study

Zhai, Hua-Jin ; Wang, Lai-Sheng ; Jena, P ; Gutsev, G L ; Bauschlicher, Jr, C W

The Journal of chemical physics, 2004-05, Vol.120 (19), p.8996-9008 [Periódico revisado por pares]

United States

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4
Reorganization energy associated with small polaron mobility in iron oxide
Reorganization energy associated with small polaron mobility in iron oxide
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Reorganization energy associated with small polaron mobility in iron oxide

Rosso, Kevin M ; Dupuis, Michel

The Journal of chemical physics, 2004-04, Vol.120 (15), p.7050-7054 [Periódico revisado por pares]

United States

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5
Barrier-free intermolecular proton transfer induced by excess electron attachment to the complex of alanine with uracil
Barrier-free intermolecular proton transfer induced by excess electron attachment to the complex of alanine with uracil
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Barrier-free intermolecular proton transfer induced by excess electron attachment to the complex of alanine with uracil

Dabkowska, Iwona ; Rak, Janusz ; Gutowski, Maciej ; Nilles, J Michael ; Stokes, Sarah T ; Bowen, Kit H

The Journal of chemical physics, 2004-04, Vol.120 (13), p.6064-6071 [Periódico revisado por pares]

United States

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6
Multicomponent dynamical nucleation theory and sensitivity analysis
Multicomponent dynamical nucleation theory and sensitivity analysis
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Multicomponent dynamical nucleation theory and sensitivity analysis

Kathmann, Shawn M ; Schenter, Gregory K ; Garrett, Bruce C

The Journal of chemical physics, 2004-05, Vol.120 (19), p.9133-9141 [Periódico revisado por pares]

United States

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7
The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results
The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results
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The binding energies of the D2d and S4 water octamer isomers: high-level electronic structure and empirical potential results

Xantheas, Sotiris S ; Aprà, Edoardo

The Journal of chemical physics, 2004-01, Vol.120 (2), p.823-828 [Periódico revisado por pares]

United States

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