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Results: 1856

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
OpenAccess: –
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 Zn^II(HCO_3-) complex
Theor Chim Acta, 1995, 91, 333
DOI: 10.1007/s002140050107

Ramon Carbó, Blanca Calabuig
Molecular Quantum Similarity: Theoretical Framework, Ordering Principles, and Visualization Techniques
Adv Quantum Chem, 1994, 25, 253-313
DOI: 10.1016/S0065-3276(08)60021-0
OpenAccess: –
Keywords: Molecular similarity

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

Ramon Carbó-Dorca, Emili Besalú
Definition, mathematical examples and quantum chemical applications of nested summation symbols and logical Kronecker deltas
Computers & Chemistry, 1994, 18, 117-126
DOI: 10.1016/0097-8485(94)85005-4

Emili Besalú, Ramon Carbó-Dorca
Generalized Rayleigh-Schr�dinger perturbation theory in matrix form
J Math Chem, 1994, 15, 397-406
DOI: 10.1007/BF01277573
OpenAccess: –
Keywords: Molecular similarity

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

Miquel Solà, Jordi Mestres, Miquel Duran, Ramon Carbo-Dorca
Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)
J. Chem. Inf. Model., 1994, 34, 1047-1053
DOI: 10.1021/ci00021a003

Montserrat Ventura, Cristobal Segura, Miquel Solà
A quantum chemical AM1 study of a Diels?Alder and retro-Diels?Alder tandem reaction
J. Chem. Soc., Perkin Trans. 2, 1994, 0, 281-284
DOI: 10.1039/p29940000281