Publications

More filters

Results: 819

Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret, Odile Eisenstein
DFT calculations of d0 M(NR)(CHtBu)(X)(Y) (M = Mo, W; R = CPh3, 2,6-iPr?C6H3; X and Y = CH2tBu, OtBu, OSi(OtBu)3) olefin metathesis catalysts: structural, spectroscopic and electronic properties
Dalton Trans., 2006, 0, 3077-3087
DOI: 10.1039/b604481f

Joaquim Mola, Montserrat Rodríguez, Isabel Romero, Antoni Llobet, Teodor Parella, Albert Poater, Miquel Duran, Miquel Solà, Jordi Benet-Buchholz
New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands: Consequences of Meridional vs Facial Geometry
Inorg. Chem., 2006, 45, 10520-10529
DOI: 10.1021/ic061126l

Miquel Costas, Xavi Ribas, Albert Poater, Josep Maria López Valbuena, Raül Xifra, Anna Company, Miquel Duran, Miquel Solà, Antoni Llobet, Montserrat Corbella, Miguel Angel Usón, José Mahía, Xavier Solans, Xiaopeng Shan, Jordi
Copper(II) Hexaaza Macrocyclic Binuclear Complexes Obtained from the Reaction of Their Copper(I) Derivates and Molecular Dioxygen
Inorg. Chem., 2006, 45, 3569-3581
DOI: 10.1021/ic051800j

Anna Company, Diana Lamata, Albert Poater, Miquel Solà, Elena V. Rybak-Akimova, Lawrence Que,, Xavier Fontrodona, Teodor Parella, Antoni Llobet, Miquel Costas
O₂ Chemistry of Dicopper Complexes with Alkyltriamine Ligands. Comparing Synergistic Effects on O₂ Binding
Inorg. Chem., 2006, 45, 5239-5241
DOI: 10.1021/ic0602446

Anna Company, Mireia Güell, Dana Popa, Jordi Benet-Buchholz, Teodor Parella, Xavier Fontrodona, Antoni Llobet, Miquel Solà, Xavi Ribas, Josep M. Luis, Miquel Costas
Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex
Inorg. Chem., 2006, 45, 9643-9645
DOI: 10.1021/ic0618549

F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
Structure and bonding of methyl alkali metal molecules
J Mol Model, 2006, 12, 563-568
DOI: 10.1007/s00894-005-0056-0

Eduard Matito, Miquel Duran, Miquel Solà
A Novel Exploration of the Hartree–Fock Homolytic Bond Dissociation Problem in the Hydrogen Molecule by Means of Electron Localization Measures
J. Chem. Educ., 2006, 83, 1243-
DOI: 10.1021/ed083p1243

Eduard Matito, Bernard Silvi, Miquel Duran, Miquel Solà
Electron localization function at the correlated level
J. Chem. Phys., 2006, 125, 024301
DOI: 10.1063/1.2210473

Alexander A. Voityuk
Estimation of electronic coupling in π-stacked donor-bridge-acceptor systems: Correction of the two-state model
J. Chem. Phys., 2006, 124, 064505
DOI: 10.1063/1.2166232

Alexander A. Voityuk
Accurate Treatment of Energetics and Geometry of Carbon and Hydrocarbon Compounds within Tight-Binding Model
J. Chem. Theory Comput., 2006, 2, 1038-1044
DOI: 10.1021/ct600064m