Browse by Title

84 items found

Showing titles from 50 to 75:

  1  2  3  4   
FormatDateTitleAuthor
FormatDateTitleAuthor
out url icon Recercat Determination of vibrational polarizabilities and hyperpolarizabilities using field-induced coordinates Luis Luis, Josep Maria ; Duran i Portas, Miquel ; Champagne, Beno√ģt ; Kirtman, Bernard
doc icon DUGiDocs 2017 November 22 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
out url icon Recercat The Exohedral Diels‚ÄďAlder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity Garcia Borr√†s, Marc ; Osuna Oliveras, S√≠lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Sol√† i Puig, Miquel
doc icon DUGiDocs The Exohedral Diels‚ÄďAlder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity Garcia Borr√†s, Marc ; Osuna Oliveras, S√≠lvia ; Luis Luis, Josep Maria ; Swart, Marcel ; Sol√† 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 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 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 2020 February 15 Nine Question on Energy Decomposition Analysis Andr√©s, Juan ; Ayers, Paul W. ; Boto, Roberto A. ; Carb√≥-Dorca, Ramon ; Chermette, Henry ; Cioslowski, Jerzy ; Contreras-Garc√≠a, Julia ; Cooper, David L. ; Frenking, Gernot ; Gatti, Carlo ; Heidar-Zadeh, Farnaz ; Joubert, Laurent ; Martin Pendas, √Āngel ; Matito i Gras, Eduard ; Mayer, Istv√°n ; Misquitta, Alston J. ; Mo, Yirong ; Pilm√©, Julien ; Popelier, Paul L.A. ; Rahm, Martin ; Ramos Cordoba, Eloy. ; Salvador Sedano, Pedro ; Schwarz, W.H. Eugen ; Shahbazian, Shant ; Silvi, Bernard ; Sol√† i Puig, Miquel ; Szalewicz, Krzysztof ; Tognetti, Vincent ; Weinhold, Frank ; Zins, √Čmilie-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
doc icon DUGiDocs 2006 April 28 Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands Ribas Salama√Īa, Xavi ; Xifra Garcia, Ra√ľl ; Parella Coll, Teodor ; Poater Teixidor, Albert ; Sol√† i Puig, Miquel ; Llobet Dalmases, Antoni
out url icon Recercat Regiospecific C-H bond activation: Reversible H/D exchange promoted by CuI complexes with triazamacrocyclic ligands Ribas Salama√Īa, Xavi ; Xifra Garcia, Ra√ľl ; Parella Coll, Teodor ; Poater Teixidor, Albert ; Sol√† i Puig, Miquel ; Llobet Dalmases, Antoni
doc icon DUGiDocs 1997 The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules Fradera i Llinàs, Xavier ; Duran i Portas, Miquel ; Mestres i López, Jordi
out url icon Recercat The relevance of the Laplacian of intracule and extracule density distributions for analyzing electron-electron interactions in molecules Fradera i Llinàs, Xavier ; Duran i Portas, Miquel ; Mestres i López, Jordi
  1  2  3  4   

Subjects

Authors