Quantum chemistry

Llistar Títols per Matèria "Quantum chemistry"

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doc icon DUGiDocs 2012 Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
out url icon Recercat Ab initio absorption spectrum of NiO combining molecular dynamics with the embedded cluster approach in a discrete reaction field Domingo Toro, Alex ; Rodríguez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
doc icon DUGiDocs 1996 Algorisme d’optimització global de les mesures de semblança quàntica molecular Carbó-Dorca, Ramon ; Amat Barnés, Lluís ; Constans Nierga, Pere
out url icon Recercat Algorisme d’optimització global de les mesures de semblança quàntica molecular Carbó-Dorca, Ramon ; Amat Barnés, Lluís ; Constans Nierga, Pere
doc icon DUGiDocs 2000 Anàlisi de Procrustes i alineament molecular Carbó-Dorca, Ramon ; Robert, David
out url icon Recercat Anàlisi de Procrustes i alineament molecular Carbó-Dorca, Ramon ; Robert, David
media icon DUGiMedia 5 juliol 2010 Anatomy of Bond Formation. Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space Ponec, Robert
media icon DUGiMedia 8 juliol 2010 Anharmonicity as a possible explenation of the Eigen-Zundel dilema in the IR spectrum of H+(H2O)21 Torrent Sucarrat, Miquel
media icon DUGiMedia 7 juliol 2010 Applying quantum chemistry to solids and liquids Allan, Neil
media icon DUGiMedia 8 juliol 2010 Aromaticity and the electron localization function, ELF Fuentealba, Patricio
media icon DUGiMedia 7 juliol 2010 Atomistic modeling of multimillion atom nanostructures Zielinski, Michal
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
media icon DUGiMedia 6 juliol 2010 Benchmark full configuration interaction calculations for the ground state of three-electron harmonium atoms Matito i Gras, Eduard
media icon DUGiMedia 6 juliol 2010 Benchmark full configuration interaction calculations on harmonium atoms Cioslowski, Jerzy
media icon DUGiMedia 7 juliol 2010 Carbones, silylones, germylones, stannylones Frenking, Gernot
out url icon Recercat Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 2014 Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
out url icon Recercat Characterization and quantification of polyradical character Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
media icon DUGiMedia 8 juliol 2010 Closing Solà i Puig, Miquel
doc icon DUGiDocs 2013 Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex Poater Teixidor, Albert ; Solà i Puig, Miquel
out url icon Recercat Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex Poater Teixidor, Albert ; Solà i Puig, Miquel
out url icon Recercat Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex Poater Teixidor, Albert ; Solà i Puig, Miquel
doc icon DUGiDocs 5 juny 2016 Complexes of adamantine-based group 13 Lewis acids and superacids: bonding analysis and thermodynamics of hydrogen splitting El Hamdi Lahfid, Majid ; Solà i Puig, Miquel ; Poater i Teixidor, Jordi ; Timoshkin, A.
out url icon Recercat Complexes of adamantine-based group 13 Lewis acids and superacids: bonding analysis and thermodynamics of hydrogen splitting El Hamdi Lahfid, Majid ; Solà i Puig, Miquel ; Poater i Teixidor, Jordi ; Timoshkin, A.
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