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Refinado por: Nome da Publicação: The Journal Of Chemical Physics remover
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1
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?
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Self-consistent density-based basis-set correction: How much do we lower total energies and improve dipole moments?

Giner, Emmanuel ; Traore, Diata ; Pradines, Barthélemy ; Toulouse, Julien

The Journal of chemical physics, 2022-07, Vol.155 [Periódico revisado por pares]

American Institute of Physics

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2
Explicitly correlated treatment of H(2)NSi and H(2)SiN radicals: Electronic structure calculations and rovibrational spectra
Explicitly correlated treatment of H(2)NSi and H(2)SiN radicals: Electronic structure calculations and rovibrational spectra
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Explicitly correlated treatment of H(2)NSi and H(2)SiN radicals: Electronic structure calculations and rovibrational spectra

Lauvergnat, D. ; Senent, M. L. ; Jutier, L. ; Hochlaf, M.

The Journal of chemical physics, 2011, Vol.135 (7) [Periódico revisado por pares]

American Institute of Physics

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3
Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N<or=4)
Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N<or=4)
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Quantum solvent states and rovibrational spectra of small doped (3)He clusters through the full-configuration-interaction nuclear orbital approach: The ((3)He)(N)-Cl(2)(X) case (N<or=4)

de Lara-Castells, María Pilar ; Aguirre, Néstor F ; Villarreal, Pablo ; Barrio, Gerardo Delgado ; Mitrushchenkov, Alexander O

The Journal of chemical physics, 2010-05, Vol.132 (19), p.194313-194313 [Periódico revisado por pares]

United States: American Institute of Physics

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4
Quintet electronic states of N(2)
Quintet electronic states of N(2)
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Quintet electronic states of N(2)

Hochlaf, M. ; Ndome, H. ; Hammoutene, D.

The Journal of chemical physics, 2010, Vol.132 (10) [Periódico revisado por pares]

American Institute of Physics

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5
Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE
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Calculations of rovibrational energies and dipole transition intensities for polyatomic molecules using MULTIMODE

Carter, Stuart ; Sharma, Amit R ; Bowman, Joel M ; Rosmus, Pavel ; Tarroni, Riccardo

The Journal of chemical physics, 2009-12, Vol.131 (22), p.224106-224106 [Periódico revisado por pares]

United States: American Institute of Physics

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6
A study of the mode-selective trans--cis isomerization in HONO using ab initio methodology
A study of the mode-selective trans--cis isomerization in HONO using ab initio methodology
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A study of the mode-selective trans--cis isomerization in HONO using ab initio methodology

Richter, Falk ; Hochlaf, Majdi ; Rosmus, Pavel ; Gatti, Fabien ; Meyer, Hans-Dieter

The Journal of chemical physics, 2004-01, Vol.120 (3), p.1306-1317 [Periódico revisado por pares]

United States: American Institute of Physics

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7
A new general Renner-Teller (including &#603; &#8819; 1) spectroscopic formalism for triatomic molecules
A new general Renner-Teller (including &#603; &#8819; 1) spectroscopic formalism for triatomic molecules
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A new general Renner-Teller (including ɛ ≳ 1) spectroscopic formalism for triatomic molecules

Mitrushchenkov, Alexander O.

The Journal of chemical physics, 2012-01, Vol.136 (2), p.024108-024108-12 [Periódico revisado por pares]

United States: American Institute of Physics

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8
New study of the stability and of the spectroscopy of the molecular anions NCO &#8722; and CNO
New study of the stability and of the spectroscopy of the molecular anions NCO &#8722; and CNO
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New study of the stability and of the spectroscopy of the molecular anions NCO − and CNO

Léonard, C. ; Gritli, H. ; Chambaud, G.

The Journal of chemical physics, 2010-09, Vol.133 (12), p.124318-124318-10 [Periódico revisado por pares]

United States: American Institute of Physics

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9
Mg2H2: new insight on the Mg-Mg bonding and spectroscopic study
Mg2H2: new insight on the Mg-Mg bonding and spectroscopic study
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Mg2H2: new insight on the Mg-Mg bonding and spectroscopic study

Brites, V ; Guitou, M ; Léonard, C

The Journal of chemical physics, 2011-02, Vol.134 (5), p.054314-054314 [Periódico revisado por pares]

United States: American Institute of Physics

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10
A new basis set for molecular bending degrees of freedom
A new basis set for molecular bending degrees of freedom
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A new basis set for molecular bending degrees of freedom

Jutier, Laurent

The Journal of chemical physics, 2010-07, Vol.133 (3), p.034107-034107-10 [Periódico revisado por pares]

United States: American Institute of Physics

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