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Results: 1053

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

X Fradera, Ll Amat, M Torrent, J Mestres, P Constans, E Besalú, J Martí, S Simon, M Lobato, J.M Oliva, J.M Luis, J.L Andrés, M Solà, R Carbó, M 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

Anna López, Marcial Moreno-Mañas, Roser Pleixats, Anna Roglans, Jesús Ezquerra, Concepción Pedregal
Ethyl N-(diphenylmethylene)glycinate as anionic glycine equivalent. Monoalkylation, dialkylation and Michael additions under solid-liquid phase-transfer catalysis
Tetrahedron, 1996, 52, 8365-8386
DOI: 10.1016/0040-4020(96)00395-X

Miquel Solà, Montserrat Ventura, Cristobal Segura, Miquel Duran
AM1 study of a substituent transfer by means of a Diels?Alder and retro-Diels?Alder tandem reaction
J. Chem. Soc., Perkin Trans. 2, 1995, 0, 605-608
DOI: 10.1039/p29950000605

F. Matthias Bickelhaupt, Miquel Solà, Paul von Raguí Schleyer
Theoretical investigation of the relative stabilities ofXSSX andX2SS isomers (X = F, Cl, H, and CH3)
J. Comput. Chem., 1995, 16, 465-477
DOI: 10.1002/jcc.540160410

R. Carbí, E. Besalí, Ll. Amat, X. Fradera
Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)
J. Math. Chem., 1995, 18, 237-246
DOI: 10.1007/BF01164661

Ramon Carbí, Emili Besalí
Definition and quantum chemical applications of nested summation symbols and logical functions: Pedagogical artificial intelligence devices for formulae writing, sequential programming and automatic parallel implementation
J. Math. Chem., 1995, 18, 37-72
DOI: 10.1007/BF01166602

Miquel Solà, Jordi Mestres, Miquel Duran
Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes
J. Phys. Chem., 1995, 99, 10752-10758
DOI: 10.1021/j100027a013

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