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M. Torrent, P. Gili, Miquel Duran, Miquel Solà
Exploring chromium (VI) dioxodihalides chemistry: Is density functional theory the most suitable tool?
J. Chem. Phys., 1996, 104, 9499
DOI: 10.1063/1.471693

Ramon Carbó-Dorca, Emili Besalú, Ll. Amat, X. Fradera
On quantum molecular similarity measures (QMSM) and indices (QMSI)
J. Math. Chem., 1996, 19, 47-56
DOI: 10.1007/BF01165130

J. Mestres, Miquel Solà, Ramon Carbó-Dorca, F. J. Luque, Modesto Orozco
Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study
J. Phys. Chem., 1996, 100, 606-610
DOI: 10.1021/jp9519169

Jordi Mestres, Miquel Duran, Miquel Solà
Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C₇₀ . An Insight into the Chemical Reactivity of C₇₀ as Compared to C₆₀
J. Phys. Chem., 1996, 100, 7449-7454
DOI: 10.1021/jp960312h

Maricel Torrent, Miquel Duran, Miquel Solà
An assessment of density functional theory on evaluating activation barriers for small organic gas-phase rearrangement reactions
Journal of Molecular Structure: THEOCHEM, 1996, 362, 163-173
DOI: 10.1016/0166-1280(95)04406-X

Xavier Fradera, Ll. Amat, Miquel Torrent-Sucarrat, J. Mestres, P. Constans, Emili Besalú, J. Martí, Sílvia Simon, M. Lobato, J. M. Oliva, Josep M. Luis, J.L. Andrés, Miquel Solà, Ramon Carbó-Dorca, Miquel Duran
Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations
Journal of Molecular Structure: THEOCHEM, 1996, 371, 171-183
DOI: 10.1016/S0166-1280(96)04637-4

Miquel Solà, Tom Ziegler
Theoretical Study on Acetaldehyde and Ethanol Elimination from the Hydrogenation of CH₃ (O)CCo(CO)₃
Organometallics, 1996, 15, 2611-2618
DOI: 10.1021/om950881w

Sílvia Simon, Miquel Duran, J.J. Dannenberg
How does basis set superposition error change the potential surfaces for hydrogen‐bonded dimers?
The Journal of Chemical Physics, 1996, 105, 11024-11031
DOI: 10.1063/1.472902
Keywords: Ab initio theory, Chemical bonding, Method development

Miquel Solà, Jordi Mestres, Ramon Carbó, Miquel Duran
A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventionalab initio and density functional methods
The Journal of Chemical Physics, 1996, 104, 636-647
DOI: 10.1063/1.470859
Keywords: Molecular similarity

Pere Constans, Ramon Carbo
Atomic Shell Approximation: Electron Density Fitting Algorithm Restricting Coefficients to Positive Values
J. Chem. Inf. Model., 1995, 35, 1046-1053
DOI: 10.1021/ci00028a015
Keywords: Molecular similarity