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Results: 1788

Jordi Poater, Miquel Solà, F. Matthias Bickelhaupt
A Model of the Chemical Bond Must Be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power
Chem-Eur J., 2006, 12, 2902-2905
DOI: 10.1002/chem.200600057

Sergei F. Vyboishchikov, Georgii I. Nikonov
Unique {H(SiR3)2}, (H2SiR3), H(HSiR3), and (H2)SiR3 Ligand Sets Supported by the {Fe(Cp)(L)} Platform (L=CO, PR3)
Chem. Eur. J., 2006, 12, 8518-8533
DOI: 10.1002/chem.200600421

Tanja A. Schüttrigkeit, Tillvon Feilitzsch, Christian K. Kompa, Konstantin A. Lukyanov, Alexander P. Savitsky, Alexander A. Voityuk, Maria E. Michel-Beyerle
Femtosecond study of light-induced fluorescence increase of the dark chromoprotein asFP595
Chemical Physics, 2006, 323, 149-160
DOI: 10.1016/j.chemphys.2005.09.039

Eduard Matito, Jacek Kobus, Jacek Styszyński
Bond centred functions in relativistic and non-relativistic calculations for diatomics
Chemical Physics, 2006, 321, 277-284
DOI: 10.1016/j.chemphys.2005.08.023

Janusz Rak, Joanna Makowska, Alexander A. Voityuk
Effect of proton transfer on the electronic coupling in DNA
Chemical Physics, 2006, 325, 567-574
DOI: 10.1016/j.chemphys.2006.02.002

Alexander A. Voityuk
Donor–acceptor electronic couplings in π-stacks: How many states must be accounted for?
Chemical Physics Letters, 2006, 422, 15-19
DOI: 10.1016/j.cplett.2006.02.032

Alexander A. Voityuk
Assessment of semiempirical methods for the computation of charge transfer in DNA π-stacks
Chemical Physics Letters, 2006, 427, 177-180
DOI: 10.1016/j.cplett.2006.06.101

Sílvia Osuna, Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Are nucleus-independent (NICS) and 1H NMR chemical shifts good indicators of aromaticity in -stacked polyfluorenes?
Chemical Physics Letters, 2006, 428, 191-195
DOI: 10.1016/j.cplett.2006.06.109

Sergei F. Vyboishchikov, Pedro Salvador
Ab initio energy partitioning at the correlated level
Chemical Physics Letters, 2006, 430, 204-209
DOI: 10.1016/j.cplett.2006.08.124

Alexander A. Voityuk
Modified tight-binding model for fast and accurate estimation of thermochemistry and molecular structure. Parameters and results for hydrocarbons
Chemical Physics Letters, 2006, 433, 216-220
DOI: 10.1016/j.cplett.2006.11.037