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DUGi: Browse by Title | dc.subject:"Molecular Dynamics" | 150 - 173


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173 items found

Showing titles from 150 to 173:

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FormatDateTitleAuthor
FormatDateTitleAuthor
out url icon Recercat Systematic study of the static electrical properties of the CO molecule: influence of the basis set size and correlation energy Luis Luis, Josep Maria ; Martí, Josep ; Duran i Portas, Miquel ; Andrés, José Luís
out url icon Recercat Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate MartĂ­nez, Juan Pablo ; SolĂ  i Puig, Miquel ; Voityuk, Alexander A.
out url icon Recercat Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate MartĂ­nez, Juan Pablo ; SolĂ  i Puig, Miquel ; Voityuk, Alexander A.
out url icon Recercat 2018 June 1 Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate
out url icon Recercat 2018 June 5 Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate MartĂ­nez LĂłpez, Juan Pablo ; SolĂ  i Puig, Miquel ; Voityuk, Alexander A.
out url icon Recercat 2020 February 15 Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate MartĂ­nez LĂłpez, Juan Pablo ; SolĂ  i Puig, Miquel ; Voityuk, Alexander A.
doc icon DUGiDocs 2016 June 5 Theoretical Estimation of the Rate of Photoinduced Charge Transfer Reactions in Triphenylamine C60 Donor-Acceptor Conjugate MartĂ­nez LĂłpez, Juan Pablo ; SolĂ  i Puig, Miquel ; Voityuk, Alexander A.
out url icon Recercat Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3 Luis Luis, Josep Maria ; Reis, Heribert C. ; Papadopoulos, Manthos G. ; Kirtman, Bernard
doc icon DUGiDocs 2006 Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3 Luis Luis, Josep Maria ; Reis, Heribert ; Papadopoulos, Manthos G. ; Kirtman, Bernard
out url icon Recercat 2020 February 15 Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: umbrella motion in NH3 Luis Luis, Josep Maria ; Reis, Heribert ; Papadopoulos, Manthos G. ; Kirtman, Bernard
out url icon Recercat Triplet-triplet energy transfer in DNA: A process that occurs on the nanosecond timescale Curutchet, Carles ; Voityuk, Alexander A.
doc icon DUGiDocs Triplet-triplet energy transfer in DNA: A process that occurs on the nanosecond timescale Curutchet, Carles ; Voityuk, Alexander A.
out url icon Recercat A valence bond description of the prefulvene extended conical intersection seam of benzene Blancafort San José, Lluís ; Robb, Michael A.
doc icon DUGiDocs 2012 A valence bond description of the prefulvene extended conical intersection seam of benzene Blancafort San José, Lluís ; Robb, Michael A.
doc icon DUGiDocs 2024 July Validació de protocols de docking molecular per a l’enzim hidrolasa d’epòxid soluble Marina Arboleas, Patricia
doc icon DUGiDocs 2006 A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling Luis Luis, Josep Maria ; Kirtman, Bernard ; Christiansen, Ove
out url icon Recercat A variational approach for calculating Franck-Condon factors including mode-mode anharmonic coupling Luis Luis, Josep Maria ; Kirtman, Bernard ; Christiansen, Ove
doc icon DUGiDocs 2007 Variational calculation of static and dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Christiansen, Ove ; Kirtman, Bernard
out url icon Recercat Variational calculation of static and dynamic vibrational nonlinear optical properties Luis Luis, Josep Maria ; Torrent Sucarrat, Miquel ; Christiansen, Ove ; Kirtman, Bernard
doc icon DUGiDocs 2005 Variational calculation of vibrational linear and nonlinear optical properties Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Variational calculation of vibrational linear and nonlinear optical properties Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Wave Packet Dynamics at an Extended Seam of Conical Intersection: Mechanism of the Light-Induced Wolff Rearrangement Li, Quansong ; Migani, Annapaola ; Blancafort San José, Lluís
doc icon DUGiDocs 2012 Wave Packet Dynamics at an Extended Seam of Conical Intersection: Mechanism of the Light-Induced Wolff Rearrangement Li, Quansong ; Migani, Annapaola ; Blancafort San José, Lluís
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