Publications

More filters

Results: 819

Alexander Osipov, Sergei F. Vyboishchikov, Konstantin Y. Dorogov, Lyudmila G. Kuzmina, Judith A.K. Howard, Dmitrii A. Lemenovskii, Georgii I. Nikonov
Cp*(iPr3P)Ru(Cl)(η2-HSiClMe2): the first complex with simultaneous Si–H and RuCl⋯SiCl inter-ligand interactions
Chem. Commun., 2005, [], 3349-
DOI: 10.1039/b500679a

Sergei F. Vyboishchikov, Walter Thiel
Ring-Closing Olefin Metathesis on Ruthenium Carbene Complexes: Model DFT Study of Stereochemistry
Chem. Eur. J., 2005, 11, 3921-3935
DOI: 10.1002/chem.200400994

Jordi Poater, Miquel Duran, Miquel Solà, Bernard Silvi
Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches
Chem. Rev., 2005, 105, 3911-3947
DOI: 10.1021/cr030085x

Mireia Güell, Jordi Poater, Josep M. Luis, Otilia Mó, Manuel Yáñez, Miquel Solà
Aromaticity Analysis of Lithium Cation/ Complexes of Aromatic Systems
ChemPhysChem, 2005, 6, 2552-2561
DOI: 10.1002/cphc.200500216

Anbarasan Kalaiselvan, Ponnambalam Venuvanalingam, Jordi Poater, Miquel Solà
Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride
Int. J. Quantum Chem., 2005, 102, 139-146
DOI: 10.1002/qua.20364

Miquel Torrent-Sucarrat, Miquel Duran, Josep M. Luis, Miquel Solà
Basis set effects on the energy and hardness profiles of the hydrogen fluoride dimer
J Chem Sci, 2005, 117, 549-554
DOI: 10.1007/BF02708361

Eduard Matito, Miquel Duran, Miquel Solà
The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization
J. Chem. Phys., 2005, 122, 014109
DOI: 10.1063/1.1824895

Alexander A. Voityuk
Estimates of electronic coupling for excess electron transfer in DNA
J. Chem. Phys., 2005, 123, 034903
DOI: 10.1063/1.1961400

Josep M. Luis, Miquel Torrent-Sucarrat, Miquel Solà, David M. Bishop, Bernard Kirtman
Calculation of FranckCondon factors including anharmonicity: Simulation of the C[sub 2]H[sub 4]+]X[sup 2]B[sub 3u]C[sub 2]H[sub 4]X[sup 1]A[sub g] band in the photoelectron spectrum of ethylene
J. Chem. Phys., 2005, 122, 184104
DOI: 10.1063/1.1896362

Alexander A. Voityuk
Charge transfer in DNA: Hole charge is confined to a single base pair due to solvation effects
J. Chem. Phys., 2005, 122, 204904
DOI: 10.1063/1.1924551