Publications

More filters

Results: 1751

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

Ramon Carbó-Dorca, Xavier Gironés
Foundation of quantum similarity measures and their relationship to QSPR: Density function structure, approximations, and application examples
Int. J. Quantum Chem., 2005, 101, 8-20
DOI: 10.1002/qua.20191
Keywords: Molecular similarity

Patrick Bultinck, Ramon Carbó-Dorca
Molecular quantum similarity using conceptual DFT descriptors
J Chem Sci, 2005, 117, 425-435
DOI: 10.1007/BF02708346

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

Ramon Carbó-Dorca
Molecular Nuclear Fields: A Naïve Perspective
J Math Chem, 2005, 38, 671-676
DOI: 10.1007/s10910-005-6911-5
Keywords: Molecular similarity

Ramon Carbó-Dorca
Deduction of Heisenberg relations and Schrödinger equation through the structure of N -dimensional parameterized metric vector spaces
J Math Chem, 2005, 38, 89-101
DOI: 10.1007/s10910-005-4531-8
Keywords: Molecular similarity