Excited state chemistry

Listing items with Subject "Excited state chemistry"

27 items found

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out url icon Recercat Bonding description of the Harpoon mechanism RodrĂ­guez Mayorga, Mauricio ; Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro ; SolĂ  i Puig, Miquel ; Matito i Gras, Eduard
out url icon Recercat 2020 February 15 Bonding description of the Harpoon mechanism RodrĂ­guez Mayorga, Mauricio ; Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro ; SolĂ  i Puig, Miquel ; Matito i Gras, Eduard
doc icon DUGiDocs 2016 April 17 Bonding description of the Harpoon mechanism RodrĂ­guez Mayorga, Mauricio ; Ramos Cordoba, Eloy ; Salvador Sedano, Pedro ; SolĂ  i Puig, Miquel ; Matito i Gras, Eduard
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 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 Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations Swart, Marcel ; Johansson, Mikael P.
doc icon DUGiDocs Density functional study on UV/VIS spectra of copper-protein active sites: the effect of mutations Swart, Marcel ; Johansson, Mikael P.
out url icon Recercat 2020 February 15 The electron-pair density distribution of the 1,3Πu excited states of H2 Mercero, J. M. ; Rodríguez-Mayorga, M. ; Rodríguez Mayorga, Mauricio ; Matito i Gras, Eduard ; Lopez, Xabier ; Ugalde, Jesus M.
doc icon DUGiDocs 2016 July 10 The electron-pair density distribution of the 1,3Πu excited states of H2 Mercero, J. M. ; Rodríguez-Mayorga, M. ; Rodríguez Mayorga, Mauricio ; Matito i Gras, Eduard ; Lopez, Xabier ; Ugalde, Jesús M.
out url icon Recercat Estimation of electronic coupling for singlet excitation energy transfer Voityuk, Alexander A.
doc icon DUGiDocs Estimation of electronic coupling for singlet excitation energy transfer Voityuk, Alexander A.
out url icon Recercat INDO/X: A new semiempirical method for excited states of organic and biological molecules Voityuk, Alexander A.
doc icon DUGiDocs INDO/X: A new semiempirical method for excited states of organic and biological molecules Voityuk, Alexander A.
out url icon Recercat Influence of base stacking geometry on the nature of excited states in G-quadruplexes: A time-dependent DFT study Lech, Christopher J. ; Phan, Anh Tuân ; Michel-Beyerle, Maria Elisabeth ; Voityuk, Alexander A.
doc icon DUGiDocs Influence of base stacking geometry on the nature of excited states in G-quadruplexes: A time-dependent DFT study Lech, Christopher J. ; Phan, Anh Tuân ; Michel-Beyerle, Maria Elisabeth ; Voityuk, Alexander A.
out url icon Recercat Interaction of Dark Excited States: Comparison of Computational Approaches Voityuk, Alexander A.
doc icon DUGiDocs Interaction of Dark Excited States: Comparison of Computational Approaches Voityuk, Alexander A.
out url icon Recercat 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.
doc icon DUGiDocs 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.
out url icon Recercat Photochemistry and Photophysics at Extended Seams of Conical Intersection Blancafort San José, Lluís
doc icon DUGiDocs Photochemistry and Photophysics at Extended Seams of Conical Intersection Blancafort San José, Lluís
out url icon Recercat Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum Li, Quansong ; Mennucci, Benedetta ; Robb, Michael A. ; Blancafort San José, Lluís ; Curutchet, Carles
doc icon DUGiDocs Polarizable QM/MM multiconfiguration self-consistent field approach with state-specific corrections: Environment effects on cytosine absorption spectrum Li, Quansong ; Mennucci, Benedetta ; Robb, Michael A. ; Blancafort San José, Lluís ; Curutchet, Carles
out url icon Recercat The response of the electronic structure to electronic excitation and double bond torsion in fulvene: A combined QTAIM, stress tensor and MO perspective Jenkins, Samantha ; Blancafort San José, Lluís ; Kirk, Steven R ; Bearpark, Michael J.
doc icon DUGiDocs The response of the electronic structure to electronic excitation and double bond torsion in fulvene: A combined QTAIM, stress tensor and MO perspective Jenkins, Samantha ; Blancafort San José, Lluís ; Kirk, Steven R ; Bearpark, Michael J.
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