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Refinado por: Nome da Publicação: J. Chem. Phys remover Nome da Publicação: The Journal Of Chemical Physics remover
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Interface proximity effects on ionic conductivity in nanoscale oxide-ion conducting yttria stabilized zirconia: An atomistic simulation study
Interface proximity effects on ionic conductivity in nanoscale oxide-ion conducting yttria stabilized zirconia: An atomistic simulation study
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Interface proximity effects on ionic conductivity in nanoscale oxide-ion conducting yttria stabilized zirconia: An atomistic simulation study

Sankaranarayanan, Subramanian K. R. S ; Ramanathan, Shriram

J. Chem. Phys, 2011-02, Vol.134 (6), p.064703-064703-11 [Periódico revisado por pares]

United States: American Institute of Physics

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2
Born energy, acid-base equilibrium, structure and interactions of end-grafted weak polyelectrolyte layers
Born energy, acid-base equilibrium, structure and interactions of end-grafted weak polyelectrolyte layers
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Born energy, acid-base equilibrium, structure and interactions of end-grafted weak polyelectrolyte layers

Nap, R J ; Tagliazucchi, M ; Szleifer, I

J. Chem. Phys, 2014-01, Vol.140 (2), p.024910-024910 [Periódico revisado por pares]

United States

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3
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
A new approach to decoherence and momentum rescaling in the surface hopping algorithm
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A new approach to decoherence and momentum rescaling in the surface hopping algorithm

Subotnik, Joseph E ; Shenvi, Neil

J. Chem. Phys, 2011-01, Vol.134 (2), p.024105-024105-19 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Origin of anomeric effect: A density functional steric analysis
Origin of anomeric effect: A density functional steric analysis
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Origin of anomeric effect: A density functional steric analysis

Huang, Ying ; Zhong, Ai-Guo ; Yang, Qinsong ; Liu, Shubin

J. Chem. Phys, 2011-02, Vol.134 (8), p.084103-084103-9 [Periódico revisado por pares]

United States: American Institute of Physics

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5
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems
Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems
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Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

Nakata, Hiroya ; Fedorov, Dmitri G ; Yokojima, Satoshi ; Kitaura, Kazuo ; Sakurai, Minoru ; Nakamura, Shinichiro

The Journal of chemical physics, 2014-04, Vol.140 (14), p.144101-144101 [Periódico revisado por pares]

United States: American Institute of Physics

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6
A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H-H distances
A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H-H distances
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A fresh look at dense hydrogen under pressure. I. An introduction to the problem, and an index probing equalization of H-H distances

Labet, Vanessa ; Gonzalez-Morelos, Paulina ; Hoffmann, Roald ; Ashcroft, N W

J. Chem. Phys, 2012-02, Vol.136 (7), p.074501-074501-14 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Fast-SAXS-pro: A unified approach to computing SAXS profiles of DNA, RNA, protein, and their complexes
Fast-SAXS-pro: A unified approach to computing SAXS profiles of DNA, RNA, protein, and their complexes
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Fast-SAXS-pro: A unified approach to computing SAXS profiles of DNA, RNA, protein, and their complexes

Ravikumar, Krishnakumar M. ; Huang, Wei ; Yang, Sichun

J. Chem. Phys, 2013-01, Vol.138 (2), p.024112-024112 [Periódico revisado por pares]

United States: American Institute of Physics

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8
Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations
Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations
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Structure and dynamics of the hydration shells of the Zn(2+) ion from ab initio molecular dynamics and combined ab initio and classical molecular dynamics simulations

Cauët, Emilie ; Bogatko, Stuart ; Weare, John H ; Fulton, John L ; Schenter, Gregory K ; Bylaska, Eric J

J. Chem. Phys, 2010-05, Vol.132 (19), p.194502-194502 [Periódico revisado por pares]

United States

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9
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes
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Assessment of the ΔSCF density functional theory approach for electronic excitations in organic dyes

Kowalczyk, Tim ; Yost, Shane R ; Voorhis, Troy Van

J. Chem. Phys, 2011-02, Vol.134 (5), p.054128-054128-8 [Periódico revisado por pares]

United States: American Institute of Physics

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10
A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations
A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations
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A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations

Labet, Vanessa ; Hoffmann, Roald ; Ashcroft, N W

J. Chem. Phys, 2012-02, Vol.136 (7), p.074502-074502-10 [Periódico revisado por pares]

United States: American Institute of Physics

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