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out url icon Recercat Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Benoît ; Kirtman, Bernard
out url icon DUGiDocs 27 març 2023 Development and application of new methodologies for chemical bonding analysis Gimferrer Andrés, Martí
doc icon DUGiDocs 22 novembre 2017 Electronic structure, chemical bonding, and electronic delocalization of organic and inorganic systems with three-dimensional or excited state aromaticity El Bakouri El Farri, Ouissam
doc icon DUGiDocs 2006 Electron localization function at the correlated level Matito i Gras, Eduard ; Silvi, Bernard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat Electron localization function at the correlated level Matito i Gras, Eduard ; Silvi, Bernard ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs juliol 2023 Estudi computacional de la γ-lactonització esteroselectiva d’enllaços C-H catalitzada per complexes de Mn Gasulla i Rabionet, Jan
out url icon Recercat The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 2012 The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity Garcia Borràs, Marc ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
out url icon Recercat The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes Garcia Borràs, Marc ; Romero Rivera, Adrián ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 2012 The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes Garcia Borràs, Marc ; Romero Rivera, Adrián ; Osuna Oliveras, Sílvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Solà i Puig, Miquel
doc icon DUGiDocs 2004 The hardness profile as a tool to detect spurious stationary points in the potential energy surface Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
out url icon Recercat The hardness profile as a tool to detect spurious stationary points in the potential energy surface Torrent Sucarrat, Miquel ; Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Solà i Puig, Miquel
doc icon DUGiDocs 1996 How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers? Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel ; Dannenberg, J. J.
out url icon Recercat The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs Castro Aguilera, Abril Carolina ; Swart, Marcel ; Guerra, Célia Fonseca
out url icon Recercat The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs Castro Aguilera, Abril Carolina ; Swart, Marcel ; Guerra, Célia Fonseca
doc icon DUGiDocs 1 gener 2017 The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs Castro Aguilera, Abril Carolina ; Swart, Marcel ; Guerra, Célia Fonseca
out url icon Recercat Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
out url icon Recercat Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
doc icon DUGiDocs 2013 Intramolecular halogen-halogen bonds? Johansson, Mikael P. ; Swart, Marcel
out url icon Recercat 15 febrer 2020 Nine Question on Energy Decomposition Analysis Andrés, Juan ; Ayers, Paul W. ; Boto, Roberto A. ; Carbó-Dorca, Ramon ; Chermette, Henry ; Cioslowski, Jerzy ; Contreras-García, Julia ; Cooper, David L. ; Frenking, Gernot ; Gatti, Carlo ; Heidar-Zadeh, Farnaz ; Joubert, Laurent ; Martin Pendas, Ángel ; Matito i Gras, Eduard ; Mayer, István ; Misquitta, Alston J. ; Mo, Yirong ; Pilmé, Julien ; Popelier, Paul L.A. ; Rahm, Martin ; Ramos Cordoba, Eloy. ; Salvador Sedano, Pedro ; Schwarz, W.H. Eugen ; Shahbazian, Shant ; Silvi, Bernard ; Solà i Puig, Miquel ; Szalewicz, Krzysztof ; Tognetti, Vincent ; Weinhold, Frank ; Zins, Émilie-Laure
doc icon DUGiDocs 1997 A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel
out url icon Recercat A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application Simon i Rabasseda, Sílvia ; Duran i Portas, Miquel
out url icon Recercat Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands Ribas Salamaña, Xavi ; Xifra Garcia, Raül ; Parella Coll, Teodor ; Poater Teixidor, Albert ; Solà i Puig, Miquel ; Llobet Dalmases, Antoni
doc icon DUGiDocs Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands Ribas Salamaña, Xavi ; Xifra Garcia, Raül ; Parella Coll, Teodor ; Poater Teixidor, Albert ; Solà i Puig, Miquel ; Llobet Dalmases, Antoni
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