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Results: 504

Bernard Kirtman, Josep M. Luis
Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing
The Journal of Chemical Physics, 2008, 128, 114101-
DOI: 10.1063/1.2889950
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

SergeiF. Vyboishchikov, Andreas Krapp, Gernot Frenking
Two complementary molecular energy decomposition schemes: The Mayer and Ziegler–Rauk methods in comparison
The Journal of Chemical Physics, 2008, 129, 144111-
DOI: 10.1063/1.2989805

Andrey Y. Khalimon, ZiHua Lin, R. Simionescu, Sergei F. Vyboishchikov, Georgii I. Nikonov
Persistent Silylium Ions Stabilized by Polyagostic SiH⋅⋅⋅Si Interactions
Angew. Chem. Int. Ed., 2007, 46, 4530-4533
DOI: 10.1002/anie.200604258

Alexander A. Voityuk
Fluctuation of the electronic coupling in DNA: Multistate versus two-state model
Chemical Physics Letters, 2007, 439, 162-165
DOI: 10.1016/j.cplett.2007.03.066

Miquel Torrent-Sucarrat, Paul Geerlings, Josep M. Luis
Imaginary Vibrational Modes in Polycyclic Aromatic Hydrocarbons: A Challenging Test for the Hardness Profiles
ChemPhysChem, 2007, 8, 1065-1070
DOI: 10.1002/cphc.200700011
Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory

Joaquim Mola, Isabel Romero, Montserrat Rodríguez, Fernando Bozoglian, Albert Poater, Miquel Solà, Teodor Parella, Jordi Benet-Buchholz, Xavier Fontrodona, Antoni Llobet
Mechanistic Insights into the Chemistry of Ru(II) Complexes Containing Cl and DMSO Ligands
Inorg. Chem., 2007, 46, 10707-10716
DOI: 10.1021/ic701421w

Anna Company, Laura Gómez, Rubén Mas-Ballesté, Ivan V. Korendovych, Xavi Ribas, Albert Poater, Teodor Parella, Xavier Fontrodona, Jordi Benet-Buchholz, Miquel Solà, Lawrence Que,, Elena V. Rybak-Akimova, Miquel Costas
Fast O2 Binding at Dicopper Complexes Containing Schiff-Base Dinucleating Ligands
Inorg. Chem., 2007, 46, 4997-5012
DOI: 10.1021/ic0701108

SergeiF. Vyboishchikov
Partitioning of atomization energy
Int. J. Quantum Chem., 2007, 108, 708-718
DOI: 10.1002/qua.21545

Anna Company, Laura Gómez, Mireia Güell, Xavi Ribas, Josep M. Luis, Lawrence Que,, Miquel Costas
Alkane Hydroxylation by a Nonheme Iron Catalyst that Challenges the Heme Paradigm for Oxygenase Action
J. Am. Chem. Soc., 2007, 129, 15766-15767
DOI: 10.1021/ja077761n

Albert Poater, Xavier Solans-Monfort, Eric Clot, Christophe Copéret, Odile Eisenstein
Understanding d0-Olefin Metathesis Catalysts:  Which Metal, Which Ligands?
J. Am. Chem. Soc., 2007, 129, 8207-8216
DOI: 10.1021/ja070625y


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