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The Journal Of Chemical Physics
Search Results - "Perturbation (Mathematics)."
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"Perturbation (Mathematics)."
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1
A new all-round density functional based on spin states and SN2 barriers
by
Swart, Marcel
,
Solà, Miquel
,
Bickelhaupt, F. Matthias
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The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers
by
Salvador Sedano, Pedro
,
Duran i Portas, Miquel
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A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration
by
Martí, Josep
,
Bishop, David M
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Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes
by
Daza, Martha C
,
Dobado, J. A
,
Molina Molina, José
,
Salvador Sedano, Pedro
,
Duran i Portas, Miquel
,
Villaveces, José Luis
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Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4)
by
Salvador Sedano, Pedro
,
Szczȩśniak, Malgorzata M
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Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization
by
de Jong, G Theodoor
,
Solà, Miquel
,
Visscher, Lucas
,
Bickelhaupt, F Matthias
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Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties
by
Torrent Sucarrat, Miquel
,
Solà i Puig, Miquel
,
Duran i Portas, Miquel
,
Luis Luis, Josep Maria
,
Kirtman, Bernard
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Second-order Møller-Plesset perturbation theory without basis set superposition error : II : open-shell systems
by
Salvador Sedano, Pedro
,
Mayer, István
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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
by
Torrent Sucarrat, Miquel
,
Solà i Puig, Miquel
,
Duran i Portas, Miquel
,
Luis Luis, Josep Maria
,
Kirtman, Bernard
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Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ X̃2B 3u←C2 H4X̃1 Ag band in the photoelectron spectrum of ethylene
by
Luis Luis, Josep Maria
,
Torrent Sucarrat, Miquel
,
Solà i Puig, Miquel
,
Bishop, David M
,
Kirtman, Bernard
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Variational calculation of vibrational linear and nonlinear optical properties
by
Torrent Sucarrat, Miquel
,
Luis Luis, Josep Maria
,
Kirtman, Bernard
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Journal Title
The Journal Of Chemical Physics
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Pertorbació
11
Perturbation
11
Dinàmica Molecular
6
Molecular Dynamics
6
Polarització
6
Polarization
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Molècules
3
Molecules
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Harmonic Analysis
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Aproximació, Teoria De L
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Approximation Theory
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Anàlisi Harmònica
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Anàlisi D'error
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Calculus Of Variations
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Camps Elèctrics
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Càlcul De Variacions
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Density Functionals
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Electric Fields
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Energia De Superfície
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American Institute Of Physics:jisc Collections:transitional Journals Agreement 2021-23 (Reading List)
11
Aip Digital Archive
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American Institute Of Physics
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Science Citation Index Expanded (Web Of Science)
1
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