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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.
out url icon Recercat 2018 June 1 Complexes of adamantine-based group 13 Lewis acids and superacids: bonding analysis and thermodynamics of hydrogen splitting
out url icon Recercat 2018 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.
media icon DUGiMedia 2010 July 6 Computationally efficient and accurate dispersion correction for density functional theory Grimme, Stefan
media icon DUGiMedia 2010 July 6 Computational modeling of hole transfer in DNA-protein complexes Butchosa, Cristina
media icon DUGiMedia 2010 July 6 Conceptual density functional theory: the linear response function and third order derivatives Geerlings, Paul
media icon DUGiMedia 2010 July 6 Confining electrons with Hooke and Yukawa like potentials Ugalde, Jesus M.
doc icon DUGiDocs 2013 Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps Ruiz-Barragán, Sergi ; Robb, Michael A. ; Blancafort San José, Lluís
out url icon Recercat Conical intersection optimization based on a double Newton-Raphson algorithm using composed steps Ruiz-Barragán, Sergi ; Robb, Michael A. ; Blancafort San José, Lluís
doc icon DUGiDocs 2015 April 14 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, Lluís
out url icon Recercat 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, Lluís
doc icon DUGiDocs 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
out url icon Recercat 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
media icon DUGiMedia 2010 July 6 Density extrapolation in conformational domains using a reference density matrix and explicit overlap matrix dependence Mezey, Paul
media icon DUGiMedia 2010 July 6 Density functional theory for strongly interacting electrons Gori-Giorgi, Paola
media icon DUGiMedia 2010 July 5 The Density functional triple jump Gilbert, Andrew
media icon DUGiMedia 2010 July 8 Derivative discontinuity, band gap and LUMO orbital in density functional theory Yang, Weitao
media icon DUGiMedia 2010 July 8 Describing dissociation in variational second order density matrix theory Van Aggelen, Helen
doc icon DUGiDocs 2000 Descripció de propietats moleculars i activitats biològiques emprant l’energia de repulsió electró-electró Carbó-Dorca, Ramon ; Amat Barnés, Lluís ; Gironés Torrent, Xavier
out url icon Recercat Descripció de propietats moleculars i activitats biològiques emprant l’energia de repulsió electró-electró Carbó-Dorca, Ramon ; Amat Barnés, Lluís ; Gironés Torrent, Xavier
doc icon DUGiDocs 1997 May 16 Desenvolupament computacional de la semblança molecular quàntica Constans Nierga, Pere
out url icon Recercat Desenvolupament computacional de la semblança molecular quàntica Constans Nierga, Pere
doc icon DUGiDocs 2012 Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study Curutchet, Carles ; Voityuk, Alexander A.
out url icon Recercat Distance dependence of triplet energy transfer in water and organic solvents: A QM/MD study Curutchet, Carles ; Voityuk, Alexander A.
media icon DUGiMedia 2010 July 5 The Dual descriptor: physical bases and application to ground and low excited states Morell, Christophe
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