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Results: 504

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

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

Mireia Güell, Eduard Matito, Josep M. Luis, Jordi Poater, Miquel Solà
Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)
J. Phys. Chem. A, 2006, 110, 11569-11574
DOI: 10.1021/jp0631329

Lluís Blancafort, Alexander A. Voityuk
CASSCF/CAS-PT2 Study of Hole Transfer in Stacked DNA Nucleobases
J. Phys. Chem. A, 2006, 110, 6426-6432
DOI: 10.1021/jp061184s

Alexander A. Voityuk
Electronic Coupling Mediated by Stacked [Thymine-Hg-Thymine] Base Pairs
J. Phys. Chem. B, 2006, 110, 21010-21013
DOI: 10.1021/jp062776d

Albert Poater, Miquel Duran, Pablo Jaque, Alejandro Toro-Labbé, Miquel Solà
Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n = 1−9)
J. Phys. Chem. B, 2006, 110, 6526-6536
DOI: 10.1021/jp054690a

Sean Bonness, Bernard Kirtman, Miquel Huix, Angel J. Sanchez, Josep M. Luis
Simulation of photoelectron spectra with anharmonicity fully included: Application to the X̃A22←X̃A11 band of furan
The Journal of Chemical Physics, 2006, 125, 014311-
DOI: 10.1063/1.2210479
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties, Spectroscopy


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