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Results: 1856

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
OpenAccess: –
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
OpenAccess: –
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
OpenAccess: –
Keywords: Molecular similarity

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

Ramon Carbó-Dorca, Emili Besalú, 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 Carbó-Dorca, Emili Besalú
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