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Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution
Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution
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Applicability of DFT functionals for evaluating the first hyperpolarizability of phenol blue in solution

Idney Brandao Tertius Fonseca; Leandro Franco; Herbert C Georg; Marcos Castro

Journal of Chemical Physics Maryland: AIP-American Institute of Physics, 2021 v. 154, n. 9, 07 de março de 2021, número do artigo: 094501

Maryland 2021

Item não circula. Consulte sua biblioteca.(Acessar)

2
Gaussian-3 theory using density functional geometries and zero-point energies
Gaussian-3 theory using density functional geometries and zero-point energies
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Gaussian-3 theory using density functional geometries and zero-point energies

Baboul, Anwar G. ; Curtiss, Larry A. ; Redfern, Paul C. ; Raghavachari, Krishnan

Journal of Chemical Physics, 1999-04, Vol.110 (16), p.7650-7657 [Periódico revisado por pares]

United States

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3
Stochastic perturbation theory in a limited configuration space
Stochastic perturbation theory in a limited configuration space
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Stochastic perturbation theory in a limited configuration space

Ladóczki, Bence ; Ten-no, Seiichiro L.

The Journal of chemical physics, 2019-09, Vol.151 (11) [Periódico revisado por pares]

Melville: American Institute of Physics

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4
Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations
Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations
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Solvent effects on the ultrafast nonradiative deactivation mechanisms of thymine in aqueous solution: excited-state QM/MM molecular dynamics simulations

Nakayama, Akira ; Arai, Gaku ; Yamazaki, Shohei ; Taketsugu, Tetsuya

The Journal of chemical physics, 2013-12, Vol.139 (21), p.214304-214304 [Periódico revisado por pares]

United States: American Institute of Physics

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5
A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ excitation and an implication for the photoisomerization mechanism
A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ excitation and an implication for the photoisomerization mechanism
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A multireference perturbation study of the NN stretching frequency of trans-azobenzene in nπ excitation and an implication for the photoisomerization mechanism

Harabuchi, Yu ; Ishii, Moe ; Nakayama, Akira ; Noro, Takeshi ; Taketsugu, Tetsuya

The Journal of chemical physics, 2013-02, Vol.138 (6), p.064305-064305 [Periódico revisado por pares]

United States

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6
Local pressure components and interfacial tensions of a liquid film in the vicinity of a solid surface with a nanometer-scale slit pore obtained by the perturbative method
Local pressure components and interfacial tensions of a liquid film in the vicinity of a solid surface with a nanometer-scale slit pore obtained by the perturbative method
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Local pressure components and interfacial tensions of a liquid film in the vicinity of a solid surface with a nanometer-scale slit pore obtained by the perturbative method

Fujiwara, K ; Shibahara, M

The Journal of chemical physics, 2015-03, Vol.142 (9), p.094702-094702 [Periódico revisado por pares]

United States: American Institute of Physics

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7
Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation
Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation
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Interfacing relativistic and nonrelativistic methods. I. Normalized elimination of the small component in the modified Dirac equation

Dyall, Kenneth G.

Journal of Chemical Physics, 1997-06, Vol.106 (23), p.9618-9626 [Periódico revisado por pares]

United States

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8
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy
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On the importance of the fragment relaxation energy terms in the estimation of the basis set superposition error correction to the intermolecular interaction energy

Xantheas, Sotiris S.

Journal of Chemical Physics, 1996-06, Vol.104 (21), p.8821-8824 [Periódico revisado por pares]

United States

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9
Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations
Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations
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Are both symmetric and buckled dimers on Si(100) minima? Density functional and multireference perturbation theory calculations

Jung, Yousung ; Shao, Yihan ; Gordon, Mark S. ; Doren, Douglas J. ; Head-Gordon, Martin

Journal of Chemical Physics, 2003-11, Vol.119 (20), p.10917-10923 [Periódico revisado por pares]

United States

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10
A tensor formulation of many-electron theory in a nonorthogonal single-particle basis
A tensor formulation of many-electron theory in a nonorthogonal single-particle basis
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A tensor formulation of many-electron theory in a nonorthogonal single-particle basis

Head-Gordon, Martin ; Maslen, Paul E. ; White, Christopher A.

Journal of Chemical Physics, 1998-01, Vol.108 (2), p.616-625 [Periódico revisado por pares]

United States

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Deste Autor:

  1. Brandao, I
  2. Fonseca, T
  3. Castro, M
  4. Franco, L
  5. Georg, H

Neste Assunto:

  1. Perturbation Theory
  2. Physics
  3. Chemistry
  4. Physics, Atomic, Molecular & Chemical
  5. Physical Sciences

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