Llistar Títols per Autor "Duran i Portas, Miquel"

S'han trobat 111 ítems

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doc icon DUGiDocs 2000 Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Benoît ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
out url icon Recercat Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers Champagne, Benoît ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Andrés, José Luís ; Kirtman, Bernard
doc icon DUGiDocs 2002 Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations? Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 2005 The aromatic fluctuation index (FLU): a new aromaticity index based on electron delocalization Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 2006 Aromaticity measures from Fuzzy-atom Bond Orders (FBO). The aromatic fluctuation (FLU) and the para-delocalization (PDI) indexes Matito i Gras, Eduard ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 2005 Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer Torrent Sucarrat, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Solà i Puig, Miquel
out url icon Recercat Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer Torrent Sucarrat, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Solà i Puig, Miquel
doc icon DUGiDocs 2004 Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
out url icon Recercat Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules Torrent Sucarrat, Miquel ; Solà i Puig, Miquel ; Duran i Portas, Miquel ; Luis Luis, Josep Maria ; Kirtman, Bernard
doc icon DUGiDocs 1999 Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
out url icon Recercat Basis set superposition error-counterpoise corrected potential energy surfaces : application to hydrogen peroxide ... X (X=F-, Cl-, Br-, Li+, Na+) complexes Daza, Martha C. ; Dobado, J. A. ; Molina Molina, José ; Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Villaveces, José Luis
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 2008 Buckycatcher. A New Opportunity for Charge-Transfer Mediation? Voityuk, Alexander A. ; Duran i Portas, Miquel
doc icon DUGiDocs 2002 A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Fradera i Llinàs, Xavier
out url icon Recercat A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Fradera i Llinàs, Xavier
doc icon DUGiDocs 2000 C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
media icon DUGiMedia 11 desembre 2008 Clausura del cicle de jornades Pedrerol, Marta ; Bou Vilanova, Albert ; Duran i Portas, Miquel
doc icon DUGiDocs 1996 A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Solà i Puig, Miquel ; Mestres i López, Jordi ; Carbó-Dorca, Ramon ; Duran i Portas, Miquel
out url icon Recercat A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods Solà i Puig, Miquel ; Mestres i López, Jordi ; Carbó-Dorca, Ramon ; Duran i Portas, Miquel
doc icon DUGiDocs novembre 2007 Comunicació científica, versió 2.0 Duran i Portas, Miquel
doc icon DUGiDocs 2005 Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
out url icon Recercat Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
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