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Refinado por: Base de dados/Biblioteca: Materials Research Database remover Nome da Publicação: The Journal Of Chemical Physics remover
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Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations
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Structure and properties of sodium aluminosilicate glasses from molecular dynamics simulations

Xiang, Ye ; Du, Jincheng ; Smedskjaer, Morten M ; Mauro, John C

The Journal of chemical physics, 2013-07, Vol.139 (4), p.044507-044507 [Periódico revisado por pares]

United States

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2
Communication: nonadiabatic ring-polymer molecular dynamics
Communication: nonadiabatic ring-polymer molecular dynamics
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Communication: nonadiabatic ring-polymer molecular dynamics

Richardson, Jeremy O ; Thoss, Michael

The Journal of chemical physics, 2013-07, Vol.139 (3), p.031102-031102 [Periódico revisado por pares]

United States

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3
Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigation
Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigation
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Band gaps from the Tran-Blaha modified Becke-Johnson approach: a systematic investigation

Jiang, Hong

The Journal of chemical physics, 2013-04, Vol.138 (13), p.134115-134115 [Periódico revisado por pares]

United States

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4
Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures
Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures
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Electronic and optical properties of graphene and graphitic ZnO nanocomposite structures

Hu, Wei ; Li, Zhenyu ; Yang, Jinlong

The Journal of chemical physics, 2013-03, Vol.138 (12), p.124706-124706 [Periódico revisado por pares]

United States

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5
Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory
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Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

Hele, Timothy J H ; Althorpe, Stuart C

The Journal of chemical physics, 2013-02, Vol.138 (8), p.084108-084108 [Periódico revisado por pares]

United States

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6
Explicitly correlated composite thermochemistry of transition metal species
Explicitly correlated composite thermochemistry of transition metal species
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Explicitly correlated composite thermochemistry of transition metal species

Bross, David H ; Hill, J Grant ; Werner, H-J ; Peterson, Kirk A

The Journal of chemical physics, 2013-09, Vol.139 (9), p.094302-094302 [Periódico revisado por pares]

United States

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7
Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields
Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields
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Protonated nitrous oxide, NNOH+: fundamental vibrational frequencies and spectroscopic constants from quartic force fields

Huang, Xinchuan ; Fortenberry, Ryan C ; Lee, Timothy J

The Journal of chemical physics, 2013-08, Vol.139 (8), p.084313-084313 [Periódico revisado por pares]

United States

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8
Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation
Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation
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Development of a ReaxFF potential for Pd∕O and application to palladium oxide formation

Senftle, Thomas P ; Meyer, Randall J ; Janik, Michael J ; van Duin, Adri C T

The Journal of chemical physics, 2013-07, Vol.139 (4), p.044109-044109 [Periódico revisado por pares]

United States

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9
Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O
Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O
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Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O

Allen, Joshua W ; Green, William H ; Li, Yongle ; Guo, Hua ; Suleimanov, Yury V

The Journal of chemical physics, 2013-06, Vol.138 (22), p.221103-221103 [Periódico revisado por pares]

United States

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10
Structural and dynamic properties of calcium aluminosilicate melts: a molecular dynamics study
Structural and dynamic properties of calcium aluminosilicate melts: a molecular dynamics study
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Structural and dynamic properties of calcium aluminosilicate melts: a molecular dynamics study

Bouhadja, M ; Jakse, N ; Pasturel, A

The Journal of chemical physics, 2013-06, Vol.138 (22), p.224510-224510 [Periódico revisado por pares]

United States: American Institute of Physics

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