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Results: 147

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

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

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

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

J. Mestres, M. Duran, J. Bertrán, I. G. Csizmadia
The effect of substituents on the deprotonation energy of selected primary, secondary and tertiary alcohols
Journal of Molecular Structure: THEOCHEM, 1995, 358, 229-249
DOI: 10.1016/0166-1280(95)04353-5

Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés
Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy
The Journal of Chemical Physics, 1995, 102, 7573-7583
DOI: 10.1063/1.469089
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Nonlinear optical properties

Miquel Solà, José L. Andrés, Miquel Duran, Agusti Lledos, Juan Bertran
Ab initio study of the HCO3-/H2O exchange in the (NH3)3 ZnII(HCO3-) complex
Theor Chim Acta, 1995, 91, 333
DOI: 10.1007/s002140050107

Miquel Solà, Jordi Mestres, Josep Martí, Miquel Duran
An AM1 study of the reactivity of buckminsterfullerene (C60) in a Diels-Alder model reaction
Chemical Physics Letters, 1994, 231, 325-330
DOI: 10.1016/0009-2614(94)01249-0

Miquel Solà, Jordi Mestres, Ramon Carbo-Dorca, Miquel Duran
Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions
J. Am. Chem. Soc., 1994, 116, 5909-5915
DOI: 10.1021/ja00092a047


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