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2004 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; SolĂ i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, Friedrich Matthias
|
|
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Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; SolĂ i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, F. Matthias
|
|
|
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; SolĂ i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, F. Matthias
|
|
2018 June 1 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
|
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2018 June 5 |
Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization |
Theodoor De Jong, G.
; SolĂ i Puig, Miquel
; Visscher, Lucas T.
; Bickelhaupt, F. Matthias
|
|
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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules |
Torrent Sucarrat, Miquel
; SolĂ i Puig, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Kirtman, Bernard
|
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2020 February 15 |
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules |
Torrent Sucarrat, Miquel
; SolĂ i Puig, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Kirtman, Bernard
|
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2004 March 25 |
Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules |
Torrent Sucarrat, Miquel
; SolĂ i Puig, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Kirtman, Bernard
|
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1999 |
Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes |
Daza, Martha C.
; Dobado, J. A.
; Molina Molina, José
; Salvador Sedano, Pedro
; Duran i Portas, Miquel
; Villaveces, José Luis
|
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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 |
Daza, Martha C.
; Dobado, J. A.
; Molina Molina, José
; Salvador Sedano, Pedro
; Duran i Portas, Miquel
; Villaveces, José Luis
|
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2005 |
Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ XÌ2B 3uâC2 H4XÌ1 Ag band in the photoelectron spectrum of ethylene |
Luis Luis, Josep Maria
; Torrent Sucarrat, Miquel
; SolĂ i Puig, Miquel
; Bishop, David M.
; Kirtman, Bernard
|
|
|
Calculation of Franck-Condon factors including anharmonicity: simulation of the C2 H4+ XÌ2B 3uâC2 H4XÌ1 Ag band in the photoelectron spectrum of ethylene |
Luis Luis, Josep Maria
; Torrent Sucarrat, Miquel
; SolĂ i Puig, Miquel
; Bishop, David M.
; Kirtman, Bernard
|
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1993 |
A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration |
MartĂ, Josep
; Bishop, David M.
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A comparative analysis of two methods for the calculation of electric-field-induced perturbations to molecular vibration |
MartĂ, Josep
; Bishop, David M.
|
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2003 |
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) |
Salvador Sedano, Pedro
; SzczÈ©Ćniak, Malgorzata M.
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Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) |
Salvador Sedano, Pedro
; SzczÈ©Ćniak, Malgorzata M.
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1999 |
The effect of counterpoise correction and relaxation energy term to the internal rotation barriers: application to the BF3 ...NH3 and C2H4 ...SO2 dimers |
Salvador Sedano, Pedro
; Duran i Portas, Miquel
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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 |
Salvador Sedano, Pedro
; Duran i Portas, Miquel
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2002 |
Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties |
Torrent Sucarrat, Miquel
; SolĂ i Puig, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Kirtman, Bernard
|
|
|
Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties |
Torrent Sucarrat, Miquel
; SolĂ i Puig, Miquel
; Duran i Portas, Miquel
; Luis Luis, Josep Maria
; Kirtman, Bernard
|
|
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A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
|
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A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
|
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2018 June 1 |
A new all-round density functional based on spin states and SN2 barriers |
|
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2018 June 5 |
A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
|
|
2020 February 15 |
A new all-round density functional based on spin states and SN2 barriers |
Swart, Marcel
; SolĂ i Puig, Miquel
; Bickelhaupt, F. Matthias
|