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Results: 506

Samat Tussupbayev, Sergei F. Vyboishchikov
Computational Study of the C−H Bond Activation in Ethylene on a Binuclear Ruthenium Complex
Organometallics, 2008, 27, 3681-3692
DOI: 10.1021/om7012309

Ana Gallegos Saliner, Albert Poater, Nina Jeliazkova, Grace Patlewicz, Andrew P. Worth
Toxmatch—A chemical classification and activity prediction tool based on similarity measures
Regulatory Toxicology and Pharmacology, 2008, 52, 77-84
DOI: 10.1016/j.yrtph.2008.05.012

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

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