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1 juny 2018 |
Complexes of adamantine-based group 13 Lewis acids and superacids: bonding analysis and thermodynamics of hydrogen splitting |
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5 juny 2018 |
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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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.
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6 juliol 2010 |
Computationally efficient and accurate dispersion correction for density functional theory |
Grimme, Stefan
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6 juliol 2010 |
Computational modeling of hole transfer in DNA-protein complexes |
Butchosa, Cristina
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6 juliol 2010 |
Conceptual density functional theory: the linear response function and third order derivatives |
Geerlings, Paul
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6 juliol 2010 |
Confining electrons with Hooke and Yukawa like potentials |
Ugalde, Jesus M.
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Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps |
Ruiz-Barragán, Sergi
; Robb, Michael A.
; Blancafort San José, LluÃs
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2013 |
Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps |
Ruiz-Barragán, Sergi
; Robb, Michael A.
; Blancafort San José, LluÃs
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Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations |
Ruiz-Barragán, Sergi
; Morokuma, Keiji
; Blancafort San José, LluÃs
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14 abril 2015 |
Conical intersection optimization using composed steps inside the ONIOM(QM:MM) scheme: CASSCF:UFF implementation with microiterations |
Ruiz-Barragán, Sergi
; Morokuma, Keiji
; Blancafort San José, LluÃs
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2012 |
Control and femtosecond time-resolved imaging of torsion in a chiral molecule |
Hansen, Jonas L.
; Nielsen, Jens H.
; Madsen, Christian Bruun
; Lindhardt, Anders Thyboe
; Johansson, Mikael P.
; Skrydstrup, Troels
; Madsen, Lars Bojer
; Stapelfeldt, Henrik
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Control and femtosecond time-resolved imaging of torsion in a chiral molecule |
Hansen, Jonas L.
; Nielsen, Jens H.
; Madsen, Christian Bruun
; Lindhardt, Anders Thyboe
; Johansson, Mikael P.
; Skrydstrup, Troels
; Madsen, Lars Bojer
; Stapelfeldt, Henrik
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6 juliol 2010 |
Density extrapolation in conformational domains using a reference density matrix and explicit overlap matrix dependence |
Mezey, Paul
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6 juliol 2010 |
Density functional theory for strongly interacting electrons |
Gori-Giorgi, Paola
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5 juliol 2010 |
The Density functional triple jump |
Gilbert, Andrew
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8 juliol 2010 |
Derivative discontinuity, band gap and LUMO orbital in density functional theory |
Yang, Weitao
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8 juliol 2010 |
Describing dissociation in variational second order density matrix theory |
Van Aggelen, Helen
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2000 |
Descripció de propietats moleculars i activitats biològiques emprant l’energia de repulsió electró-electró |
Carbó-Dorca, Ramon
; Amat Barnés, LluÃs
; Gironés Torrent, Xavier
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Descripció de propietats moleculars i activitats biològiques emprant l’energia de repulsió electró-electró |
Carbó-Dorca, Ramon
; Amat Barnés, LluÃs
; Gironés Torrent, Xavier
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16 maig 1997 |
Desenvolupament computacional de la semblança molecular quà ntica |
Constans Nierga, Pere
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Desenvolupament computacional de la semblança molecular quà ntica |
Constans Nierga, Pere
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Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study |
Curutchet, Carles
; Voityuk, Alexander A.
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2012 |
Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study |
Curutchet, Carles
; Voityuk, Alexander A.
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5 juliol 2010 |
The Dual descriptor: physical bases and application to ground and low excited states |
Morell, Christophe
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