Quantum chemistry

Listing items with Subject "Quantum chemistry"

186 items found

Showing titles from 0 to 25:

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FormatDateTitleAuthor
FormatDateTitleAuthor
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 ; RodrĂ­guez 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 ; RodrĂ­guez Fortea, Antonio ; Swart, Marcel ; Graaf, Coen de ; Broer, Ria
doc icon DUGiDocs 1996 Algorisme d’optimitzaciĂł global de les mesures de semblança quĂ ntica molecular CarbĂł-Dorca, Ramon ; Amat BarnĂ©s, LluĂ­s ; Constans Nierga, Pere
out url icon Recercat Algorisme d’optimitzaciĂł global de les mesures de semblança quĂ ntica molecular CarbĂł-Dorca, Ramon ; Amat BarnĂ©s, LluĂ­s ; Constans Nierga, Pere
doc icon DUGiDocs 2000 AnĂ lisi de Procrustes i alineament molecular CarbĂł-Dorca, Ramon ; Robert, David
out url icon Recercat AnĂ lisi de Procrustes i alineament molecular CarbĂł-Dorca, Ramon ; Robert, David
media icon DUGiMedia 2010 July 5 Anatomy of Bond Formation. Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space Ponec, Robert
media icon DUGiMedia 2010 July 8 Anharmonicity as a possible explenation of the Eigen-Zundel dilema in the IR spectrum of H+(H2O)21 Torrent Sucarrat, Miquel
media icon DUGiMedia 2010 July 7 Applying quantum chemistry to solids and liquids Allan, Neil
media icon DUGiMedia 2010 July 8 Aromaticity and the electron localization function, ELF Fuentealba, Patricio
media icon DUGiMedia 2010 July 7 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 ; SolĂ  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 ; SolĂ  i Puig, Miquel
media icon DUGiMedia 2010 July 6 Benchmark full configuration interaction calculations for the ground state of three-electron harmonium atoms Matito i Gras, Eduard
media icon DUGiMedia 2010 July 6 Benchmark full configuration interaction calculations on harmonium atoms Cioslowski, Jerzy
media icon DUGiMedia 2010 July 7 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 2010 July 8 Closing SolĂ  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 ; SolĂ  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 ; SolĂ  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 ; SolĂ  i Puig, Miquel
doc icon DUGiDocs 2016 June 5 Complexes of adamantine-based group 13 Lewis acids and superacids: bonding analysis and thermodynamics of hydrogen splitting El Hamdi Lahfid, Majid ; SolĂ  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 ; SolĂ  i Puig, Miquel ; Poater i Teixidor, Jordi ; Timoshkin, A.
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