Molecular orbitals

Llistar Títols per Matèria "Molecular orbitals"

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out url icon Recercat Aplicació de la semblança molecular quàntica en la reducció de l’espai configuracional per a l’estat fonamental i primers excitats de l’àtom d’Heli Carbó-Dorca, Ramon ; Bach, A.
doc icon DUGiDocs 2000 Aplicació de la semblança molecular quàntica en la reducció de l’espai configuracional per a l’estat fonamental i primers excitats de l’àtom d’Heli Carbó-Dorca, Ramon ; Bach, Albert
doc icon DUGiDocs 2009 Effective atomic orbitals for fuzzy atoms Mayer, István ; Salvador Sedano, Pedro
out url icon Recercat Effective atomic orbitals for fuzzy atoms Mayer, István ; Salvador Sedano, Pedro
out url icon Recercat Electron Localization Function at the Correlated Level: A Natural Orbital Formulation Feixas Geronès, Ferran ; Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel ; Silvi, Bernard
doc icon DUGiDocs 2010 Electron Localization Function at the Correlated Level: A Natural Orbital Formulation Feixas Geronès, Ferran ; Matito i Gras, Eduard ; Duran i Portas, Miquel ; Solà i Puig, Miquel ; Silvi, Bernard
doc icon DUGiDocs 2004 Energy partitioning for "fuzzy" atoms Salvador Sedano, Pedro ; Mayer, István
out url icon Recercat Energy partitioning for "fuzzy" atoms Salvador Sedano, Pedro ; Mayer, István
doc icon DUGiDocs 2005 Estimates of electronic coupling for excess electron transfer in DNA Voityuk, Alexander A.
out url icon Recercat Estimates of electronic coupling for excess electron transfer in DNA Voityuk, Alexander A.
out url icon Recercat Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch Torrent Sucarrat, Miquel ; Anglada, Josep M. ; Luis Luis, Josep Maria
out url icon Recercat Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch Torrent Sucarrat, Miquel ; Anglada, Josep M. ; Luis Luis, Josep Maria
out url icon Recercat 1 juny 2018 Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch
out url icon Recercat 5 juny 2018 Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch Torrent Sucarrat, Miquel ; Anglada, Josep M. ; Luis Luis, Josep Maria
doc icon DUGiDocs 2012 Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch Torrent Sucarrat, Miquel ; Anglada, Josep M. ; Luis Luis, Josep Maria
doc icon DUGiDocs 1996 How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
doc icon DUGiDocs 2003 Negative Fukui functions: new insights based on electronegativity equalization Bultinck, Patrick ; Carbó-Dorca, Ramon ; Langenaeker, Wilfried
out url icon Recercat Negative Fukui functions: new insights based on electronegativity equalization Bultinck, Patrick ; Carbó-Dorca, Ramon ; Langenaeker, Wilfried
out url icon Recercat One- and two-center energy components in the atoms in molecules theory Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Mayer, István
out url icon Recercat One- and two-center energy components in the atoms in molecules theory Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Mayer, István
out url icon Recercat 1 juny 2018 One- and two-center energy components in the atoms in molecules theory
out url icon Recercat 5 juny 2018 One- and two-center energy components in the atoms in molecules theory Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Mayer, István
doc icon DUGiDocs 2001 One- and two-center energy components in the atoms in molecules theory Salvador Sedano, Pedro ; Duran i Portas, Miquel ; Mayer, István
doc icon DUGiDocs 2007 One- and two-center physical space partitioning of the energy in the density functional theory Salvador Sedano, Pedro ; Mayer, István
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