Llistar Títols per Autor "Blancafort San José, Lluís"

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doc icon DUGiDocs 2008 Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry Lasorne, Benjamin ; Sicilia, Fabrizio ; Bearpark, Michael J. ; Robb, Michael A. ; Worth, Graham A. ; Blancafort San José, Lluís
out url icon Recercat Automatic generation of active coordinates for quantum dynamics calculations: application to the dynamics of benzene photochemistry Lasorne, Benjamin ; Sicilia, Fabrizio ; Bearpark, Michael J. ; Robb, Michael A. ; Worth, Graham A. ; Blancafort San José, Lluís
doc icon TDX 5 febrer 2010 Basis set superposition error effects, excited-state potential energy surface and photodynamics of thymine Asturiol Bofill, David
doc icon DUGiDocs 2013 A conical intersection model to explain aggregation induced emission in diphenyl dibenzofulvene Li, Quansong ; Blancafort San José, Lluís
doc icon DUGiDocs 2013 Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps Ruiz-Barragán, Sergi ; Robb, Michael A. ; 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 2004 The curvature of the conical intersection seam: an approximate second-order analysis Paterson, Martin J. ; Bearpark, Michael J. ; Robb, Michael A. ; Blancafort San José, Lluís
out url icon Recercat The curvature of the conical intersection seam: an approximate second-order analysis Paterson, Martin J. ; Bearpark, Michael J. ; Robb, Michael A. ; Blancafort San José, Lluís
doc icon DUGiDocs 14 agost 2015 Disaggregation-induced fluorescence enhancement of NIAD-4 for the optical imaging of amyloid-β fibrils Peccati, Francesca ; Hernando, Jordi ; Blancafort San José, Lluís ; Solans-Monfort, Xavier ; Sodupe Roure, Mariona
doc icon DUGiDocs 14 octubre 2016 Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold at C-N bound and pre-dissociated intersection seam regions Li, Huijing ; Migani, Annapaola ; Blancafort San José, Lluís ; Li, Quansong ; Li, Ze-Sheng
out url icon Recercat Early events in the photochemistry of 5-diazo Meldrum’s acid: formation of a product manifold at C-N bound and pre-dissociated intersection seam regions Li, Huijing ; Migani, Annapaola ; Blancafort San José, Lluís ; Li, Quansong ; Li, Ze-Sheng
doc icon DUGiDocs 1 setembre 2016 The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine Trachsel, Maria A. ; Wiedmer, Timo ; Blaser, Susan ; Frey, Hans-Martin ; Li, Quansong ; Ruiz-Barragán, Sergi ; Blancafort San José, Lluís ; Leutwyler, Samuel
out url icon Recercat The excited-state structure, vibrations, lifetimes, and nonradiative dynamics of jet-cooled 1-methylcytosine Trachsel, Maria A. ; Wiedmer, Timo ; Blaser, Susan ; Frey, Hans-Martin ; Li, Quansong ; Ruiz-Barragán, Sergi ; Blancafort San José, Lluís ; Leutwyler, Samuel
doc icon DUGiDocs 2014 Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study Blancafort San José, Lluís ; Voityuk, Alexander A.
out url icon Recercat Exciton delocalization, charge transfer, and electronic coupling for singlet excitation energy transfer between stacked nucleobases in DNA: An MS-CASPT2 study Blancafort San José, Lluís ; Voityuk, Alexander A.
doc icon DUGiDocs 14 desembre 2016 Excitonic Interfacial Proton-Coupled Electron Transfer Mechanism in the Photocatalytic Oxidation of Methanol to Formaldehyde on TiO2(110) Migani, Annapaola ; Blancafort San José, Lluís
doc icon DUGiDocs juny 2016 Modelització de les diverses glicoformes de l’antigen prostàtic específic (PSA) Palomanes Jimenez, Aitor
doc icon TDX 19 setembre 2014 Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control Ruiz-Barragán, Sergi
doc icon DUGiDocs 23 maig 2016 Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate Li, Quansong ; Giussani, Angelo ; Segarra-Martí, Javier ; Nenov, Artur ; Rivalta, Ivan ; Voityuk, Alexander A. ; Mukamel, Shaul ; Roca-Sanjuán, Daniel ; Garavelli, Marco ; Blancafort San José, Lluís
out url icon Recercat Multiple Decay Mechanisms and 2D-UV Spectroscopic Fingerprints of Singlet Excited Solvated Adenine-Uracil Monophosphate Li, Quansong ; Giussani, Angelo ; Segarra-Martí, Javier ; Nenov, Artur ; Rivalta, Ivan ; Voityuk, Alexander A. ; Mukamel, Shaul ; Roca-Sanjuán, Daniel ; Garavelli, Marco ; Blancafort San José, Lluís
doc icon DUGiDocs 2003 A new efficient approach to the direct restricted active space self-consistent field method Klene, Michael ; Robb, Michael A. ; Blancafort San José, Lluís ; Frisch, Michael J.
out url icon Recercat A new efficient approach to the direct restricted active space self-consistent field method Klene, Michael ; Robb, Michael A. ; Blancafort San José, Lluís ; Frisch, Michael J.
doc icon DUGiDocs 2014 On the performance of the Kohn-Sham orbital approach in the calculation of electron transfer parameters. the three state model Butchosa Robles, Cristina ; Simon i Rabasseda, Sílvia ; Blancafort San José, Lluís ; Voityuk, Alexander A.
media icon DUGiMedia 5 juliol 2010 Opening Blancafort San José, Lluís ; Calbó Angrill, Josep
doc icon DUGiDocs setembre 2016 Optimization of Conical Intersections in Biological Systems with the ONIOM Scheme: Projected Gradient Implementation in the Microiteration Process Escayola Gordils, Sílvia
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