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out url icon Recercat Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations Ruiz-Barragán, Sergi ; Morokuma, Keiji ; Blancafort San José, Lluís
doc icon DUGiDocs 14 abril 2015 Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations Ruiz-Barragán, Sergi ; Morokuma, Keiji ; Blancafort San José, Lluís
doc icon DUGiDocs 2012 Control and femtosecond time-resolved imaging of torsion in a chiral molecule Hansen, Jonas L. ; Nielsen, Jens H. ; Madsen, Christian Bruun ; Lindhardt, Anders Thyboe ; Johansson, Mikael P. ; Skrydstrup, Troels ; Madsen, Lars Bojer ; Stapelfeldt, Henrik
out url icon Recercat Control and femtosecond time-resolved imaging of torsion in a chiral molecule Hansen, Jonas L. ; Nielsen, Jens H. ; Madsen, Christian Bruun ; Lindhardt, Anders Thyboe ; Johansson, Mikael P. ; Skrydstrup, Troels ; Madsen, Lars Bojer ; Stapelfeldt, Henrik
doc icon DUGiDocs 2003 Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
out url icon Recercat Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: application to (HF)n (n=3,4) Salvador Sedano, Pedro ; Szczȩśniak, Malgorzata M.
out url icon Recercat Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon
doc icon DUGiDocs 2007 Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 1 juny 2018 Critical analysis and extension of the Hirshfeld atoms in molecules
out url icon Recercat 5 juny 2018 Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 15 febrer 2020 Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon
doc icon DUGiDocs 2007 Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 1 juny 2018 Critical thoughts on computing atom condensed Fukui functions
out url icon Recercat 5 juny 2018 Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat 15 febrer 2020 Critical thoughts on computing atom condensed Fukui functions Bultinck, Patrick ; Fias, Stijn ; Alsenoy, Christian van ; Ayers, Paul W. ; Carbó-Dorca, Ramon
doc icon DUGiDocs 2000 Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Benoît ; Kirtman, Bernard
out url icon Recercat Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Benoît ; Kirtman, Bernard
out url icon Recercat Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations Blancafort San José, Lluís ; Voityuk ​, Alexander A.
out url icon Recercat 1 juny 2018 Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations
out url icon Recercat 5 juny 2018 Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations Blancafort San José, Lluís ; Voityuk, Alexander A.
out url icon Recercat 15 febrer 2020 Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations Blancafort San José, Lluís ; Voityuk, Alexander A.
doc icon DUGiDocs 2017 Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations Blancafort San José, Lluís ; Voityuk, Alexander A.
out url icon Recercat Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study Curutchet, Carles ; Voityuk, Alexander A.
doc icon DUGiDocs 2012 Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study Curutchet, Carles ; Voityuk, Alexander A.
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