Publications

More filters

Results: 150

Irene Prat, Anna Company, Verònica Postils, Xavi Ribas, Lawrence Que, Josep M. Luis, Miquel Costas
The Mechanism of Stereospecific CH Oxidation by Fe(Pytacn) Complexes: Bioinspired Non-Heme Iron Catalysts Containing
Chem-Eur J., 2013, 19, 6724-6738
DOI: 10.1002/chem.201300110

Zoel Codolà, Isaac Garcia-Bosch, Ferran Acuña-Parés, Irene Prat, Josep M. Luis, Miquel Costas, Julio Lloret-Fillol
Electronic Effects on Single-Site Iron Catalysts for Water Oxidation
Chem-Eur J., 2013, 19, 8042-8047
DOI: 10.1002/chem.201301112

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Miquel Solà
Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity
Chem. Commun., 2013, 49, 1220-1222
DOI: 10.1039/c2cc38390j

Marc Garcia-Borràs, Sílvia Osuna, Marcel Swart, Josep M. Luis, Luis Echegoyen, Miquel Solà
Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts
Chem. Commun., 2013, 49, 8767-8769
DOI: 10.1039/c3cc44505d

Robert Zaleśny, Robert W. Góra, Justyna Kozłowska, Josep M. Luis, Hans Ågren, Wojciech Bartkowiak
Resonant and Nonresonant Hyperpolarizabilities of Spatially Confined Molecules: A Case Study of Cyanoacetylene
J. Chem. Theory Comput., 2013, 9, 3463-3472
DOI: 10.1021/ct400410m

Marc Garcia-Borràs, Miquel Solà, David Lauvergnat, Heribert Reis, Josep M. Luis, Bernard Kirtman
A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions
J. Chem. Theory Comput., 2013, 9, 520-532
DOI: 10.1021/ct300805p

Aggelos Avramopoulos, Heribert Reis, Josep M. Luis, Manthos G. Papadopoulos
On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeF
J. Comput. Chem., 2013, 34, 1446-1455
DOI: 10.1002/jcc.23280

Ireneusz W. Bulik, Robert Zaleśny, Wojciech Bartkowiak, Josep M. Luis, Bernard Kirtman, Gustavo E. Scuseria, Aggelos Avramopoulos, Heribert Reis, Manthos G. Papadopoulos
Performance of density functional theory in computing nonresonant vibrational (hyper)polarizabilities
J. Comput. Chem., 2013, 34, 1775-1784
DOI: 10.1002/jcc.23316

Marcel Swart, Sílvia Osuna, Marc Garcia-Borràs, Josep M. Luis and Miquel Solà
Regioselectividad en fullerenos, una visión computacional; Regioselectivity in fullerenes, a computational view
RSEQ, 2013, 109, 11-19
DOI: RSEQ

Subrata Kundu, Eduard Matito, Stephan Walleck, Florian F. Pfaff, Florian Heims, Battist Rábay, Josep M. Luis, Anna Company, Beatrice Braun, Thorsten Glaser, Kallol Ray
OO Bond Formation Mediated by a Hexanuclear Iron Complex Supported on a Stannoxane Core
Chem-Eur J., 2012, 18, 2787-2791
DOI: 10.1002/chem.201102326