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
out url icon Recercat 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
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 Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps Ruiz-Barragán, Sergi ; Robb, Michael A. ; Blancafort San José, Lluís
out url icon Recercat 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
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 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 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 Direct estimation of the transfer integral for photoinduced electron transfer from TD DFT calculations Blancafort San José, Lluís ; Voityuk ​, Alexander A.
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
out url icon Recercat 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
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
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.
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.
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