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out url icon Recercat A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene Li, Quansong ; Blancafort San José, Lluís
doc icon DUGiDocs 2013 A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene Li, Quansong ; Blancafort San José, Lluís
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 DUGiDocs 13 setembre 2024 Development of novel computational protocols for the design of efficient enzymes Casadevall Franco, Guillem
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.
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