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Results: 485

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

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

G. Theodoor De Jong, Daan P. Geerke, Axel Diefenbach, Miquel Solà, F. Matthias Bickelhaupt
Oxidative addition of the ethane CC bond to Pd. An ab initio benchmark and DFT validation study
J. Comput. Chem., 2005, 26, 1006-1020
DOI: 10.1002/jcc.20233

A. Patrícia Bento, Miquel Solà, F. Matthias Bickelhaupt
Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)
J. Comput. Chem., 2005, 26, 1497-1504
DOI: 10.1002/jcc.20261

Guillem Portella, Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9)
J. Org. Chem., 2005, 70, 2509-2521
DOI: 10.1021/jo0480388

Guillem Portella, Jordi Poater, Josep M. Bofill, Pere Alemany, Miquel Solà
Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n = 1−9).
J. Org. Chem., 2005, 70, 4560-4560
DOI: 10.1021/jo0560254