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Results: 1752

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

Lluís Blancafort
Energetics of Cytosine Singlet Excited-State Decay Paths-A Difficult Case for CASSCF and CASPT2
[], 2007, 83, 603-610
DOI: 10.1562/2006-05-29-RA-903

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

Marcin Palusiak, Sílvia Simon, Miquel Solà
The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge
Chemical Physics, 2007, 342, 43-54
DOI: 10.1016/j.chemphys.2007.09.016

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
OpenAccess: –
Keywords: Ab initio theory, Aromaticity, Computational chemistry, Density Functional Theory

Marc A. van Bochove, Marcel Swart, F. Matthias Bickelhaupt
Nucleophilic Substitution at Phosphorus Centers (SN2@P)
ChemPhysChem, 2007, 8, 2452-2463
DOI: 10.1002/cphc.200700488

Eduard Matito, Miquel Solà, Pedro Salvador, Miquel Duran
Electron sharing indexes at the correlated level. Application to aromaticity calculations
Faraday Discuss., 2007, 135, 325-345
DOI: 10.1039/b605086g

F. Matthias Bickelhaupt, Miquel Solà, Célia Fonseca Guerra
Highly polar bonds and the meaning of covalency and ionicity?structure and bonding of alkali metal hydride oligomers
Faraday Discuss., 2007, 135, 451-468
DOI: 10.1039/b606093e

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