Quantum chemistry
Listing items with Subject "Quantum chemistry"
188 items found
Showing titles from 0 to 25:
| Format | Date | Title | Author |
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| Format | Date | Title | Author |
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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
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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
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1996 |
Algorisme dâoptimitzaciĂł global de les mesures de semblança quĂ ntica molecular |
CarbĂł-Dorca, Ramon
; Amat BarnĂ©s, LluĂs
; Constans Nierga, Pere
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Algorisme dâoptimitzaciĂł global de les mesures de semblança quĂ ntica molecular |
CarbĂł-Dorca, Ramon
; Amat BarnĂ©s, LluĂs
; Constans Nierga, Pere
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2000 |
AnĂ lisi de Procrustes i alineament molecular |
CarbĂł-Dorca, Ramon
; Robert, David
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AnĂ lisi de Procrustes i alineament molecular |
CarbĂł-Dorca, Ramon
; Robert, David
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2010 July 5 |
Anatomy of Bond Formation. Insights from the Analysis of Domain-Averaged Fermi Holes in Momentum Space |
Ponec, Robert
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2010 July 8 |
Anharmonicity as a possible explenation of the Eigen-Zundel dilema in the IR spectrum of H+(H2O)21 |
Torrent Sucarrat, Miquel
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2010 July 7 |
Applying quantum chemistry to solids and liquids |
Allan, Neil
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2010 July 8 |
Aromaticity and the electron localization function, ELF |
Fuentealba, Patricio
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2010 July 7 |
Atomistic modeling of multimillion atom nanostructures |
Zielinski, Michal
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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
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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
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2010 July 6 |
Benchmark full configuration interaction calculations for the ground state of three-electron harmonium atoms |
Matito i Gras, Eduard
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2010 July 6 |
Benchmark full configuration interaction calculations on harmonium atoms |
Cioslowski, Jerzy
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2010 July 7 |
Carbones, silylones, germylones, stannylones |
Frenking, Gernot
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Characterization and quantification of polyradical character |
Ramos-Cordoba, Eloy
; Salvador Sedano, Pedro
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Characterization and quantification of polyradical character |
Ramos-Cordoba, Eloy
; Salvador Sedano, Pedro
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2014 |
Characterization and quantification of polyradical character |
Ramos Cordoba, Eloy
; Salvador Sedano, Pedro
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2010 July 8 |
Closing |
SolĂ i Puig, Miquel
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Complete Ï* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex |
Poater Teixidor, Albert
; SolĂ i Puig, Miquel
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Complete Ï* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex |
Poater Teixidor, Albert
; SolĂ i Puig, Miquel
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2013 |
Complete Ï* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper (I) complex |
Poater Teixidor, Albert
; SolĂ i Puig, Miquel
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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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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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