Chemical bonds

Llistar Títols per Matèria "Chemical bonds"

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doc icon DUGiDocs 2004 Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, Friedrich Matthias
out url icon Recercat Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization Theodoor De Jong, G. ; Solà i Puig, Miquel ; Visscher, Lucas T. ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 4 febrer 2011 Analysis of chemical bonding and aromaticity from electronic delocalization descriptors Feixas Geronès, Ferran
doc icon DUGiDocs 4 febrer 2011 Analysis of chemical bonding and aromaticity from electronic delocalization descriptors Feixas Geronès, Ferran
out url icon Recercat The Atomic orbitals of the topological atom Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs juny 2013 The Atomic orbitals of the topological atom Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 17 abril 2016 Bonding description of the Harpoon mechanism Rodríguez Mayorga, Mauricio ; Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro ; Solà i Puig, Miquel ; Matito i Gras, Eduard
doc icon DUGiDocs 7 març 2013 Bonding quandary in the [Cu3S2]3+ core: Insights from the analysis of domain averaged fermi holes and the local spin Ponec, Robert ; Ramos-Cordoba, Eloy ; Salvador Sedano, Pedro
doc icon DUGiDocs 2012 Chemical bonding in supermolecular flowers Castro Aguilera, Abril Carolina ; Johansson, Mikael P. ; Merino, Gabriel ; Swart, Marcel
doc icon DUGiDocs 2000 C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat C-H···O H-bonded complexes: how does basis set superposition error change their potential-energy surfaces? Salvador Sedano, Pedro ; Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat Communication: An approximation to Bader’s topological atom Salvador Sedano, Pedro ; Ramos-Cordoba, Eloy
doc icon DUGiDocs agost 2013 Communication: An approximation to Bader’s topological atom Salvador Sedano, Pedro ; Ramos-Cordoba, Eloy
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
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.
doc icon DUGiDocs 2007 Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon
out url icon Recercat Critical analysis and extension of the Hirshfeld atoms in molecules Bultinck, Patrick ; Van Alsenoy, Christian ; Ayers, Paul W. ; Carbó-Dorca, Ramon
doc icon DUGiDocs 2006 Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace Poater i Teixidor, Jordi ; Solà i Puig, Miquel ; Bickelhaupt, Friedrich Matthias
out url icon Recercat Cuestionada la interpretación de Bader sobre el significado de los puntos críticos de enlace Poater i Teixidor, Jordi ; Solà i Puig, Miquel ; Bickelhaupt, F. Matthias
doc icon DUGiDocs 2004 The curvature of the conical intersection seam: an approximate second-order analysis Paterson, Martin J. ; Bearpark, Michael J. ; Robb, Michael A. ; Blancafort San José, Lluís
out url icon Recercat The curvature of the conical intersection seam: an approximate second-order analysis Paterson, Martin J. ; Bearpark, Michael J. ; Robb, Michael A. ; Blancafort San José, Lluís
doc icon DUGiDocs 2005 Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
out url icon Recercat Density functional energy decomposition into one- and two-atom contributions Vyboishchikov, Sergei F. ; Salvador Sedano, Pedro ; Duran i Portas, Miquel
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