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1996

Analysis of the changes on the potential energy surface of Menshutkin reactions induced by external perturbations

Authors: 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

Journal of Molecular Structure: THEOCHEM, 1996, 371, 171-183

DOI: 10.1016/s0166-1280(96)04637-4

A comparative analysis by means of quantum molecular similarity measures of density distributions derived from conventional ab initio and density functional methods

Authors: Miquel Solà, Jordi Mestres, Ramon Carbó, Miquel Duran

The Journal of Chemical Physics, 1996, 104, 2, 636-647

DOI: 10.1063/1.470859

Keywords: Molecular similarity

Theoretical Study of the Regioselectivity of Successive 1,3-Butadiene Diels−Alder Cycloadditions to C60

Authors: Miquel Solà, Miquel Duran, Jordi Mestres

Journal of the American Chemical Society, 1996, 118, 37, 8920-8924

DOI: 10.1021/ja9614631

Theoretical Study of Diels−Alder Cycloadditions of Butadiene to C70. An Insight into the Chemical Reactivity of C70 as Compared to C60

Authors: Jordi Mestres, Miquel Duran, Miquel Solà

The Journal of Physical Chemistry, 1996, 100, 18, 7449-7454

DOI: 10.1021/jp960312h

Effect of Solvation on the Charge Distribution of a Series of Anionic, Neutral, and Cationic Species. A Quantum Molecular Similarity Study

Authors: J. Mestres, M. Solà, R. Carbó, F. J. Luque, Modesto Orozco

The Journal of Physical Chemistry, 1996, 100, 2, 606-610

DOI: 10.1021/jp9519169

Extending molecular similarity to energy surfaces: Boltzmann similarity measures and indices

Authors: Ramon Carb�-Dorca, Emili Besal�

Journal of Mathematical Chemistry, 1996, 20, 2, 247-261

DOI: 10.1007/bf01165346

Keywords: Molecular similarity

A procedure to obtain an accurate approximation to a full CI wavefunction

Authors: Ramon Carb�-Dorca, Emili Besal�

Journal of Mathematical Chemistry, 1996, 20, 2, 263-271

DOI: 10.1007/bf01165347

Keywords: Molecular similarity

On quantum molecular similarity measures (QMSM) and indices (QMSI)

Authors: R. Carb�, E. Besal�, Ll. Amat, X. Fradera

Journal of Mathematical Chemistry, 1996, 19, 1, 47-56

DOI: 10.1007/bf01165130

1995

Molecular Size and Pyramidalization: Two Keys for Understanding the Reactivity of Fullerenes

Authors: Miquel Sola, Jordi Mestres, Miquel Duran

The Journal of Physical Chemistry, 1995, 99, 27, 10752-10758

DOI: 10.1021/j100027a013

Ab initio study of the HCO 3 ? /H2O exchange in the (NH3)3 ZnII(HCO 3 ? ) complex

Authors: Miquel Sol�, Jos� L. Andr�s, Miquel Duran, Agust� Lled�s, Juan Bertr�n

Theoretica Chimica Acta, 1995, 91, 5-6, 333-351

DOI: 10.1007/bf01133079

Systematic study of the static electrical properties of the CO molecule: Influence of the basis set size and correlation energy

Authors: Josep M. Luis, Josep Martí, Miquel Duran, José L. Andrés

The Journal of Chemical Physics, 1995, 102, 19, 7573-7583

DOI: 10.1063/1.469089

Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Nonlinear optical properties

The effect of substituents on the deprotonation energy of selected primary, secondary and tertiary alcohols

Authors: J. Mestres, M. Duran, J. Bertrán, I.G. Csizmadia

Journal of Molecular Structure: THEOCHEM, 1995, 358, 1-3, 229-249

DOI: 10.1016/0166-1280(95)04353-5

Quantum molecular similarity measures (QMSM) as a natural way leading towards a theoretical foundation of quantitative structure-properties relationships (QSPR)

Authors: R. Carb�, E. Besal�, Ll. Amat, X. Fradera

Journal of Mathematical Chemistry, 1995, 18, 2, 237-246

DOI: 10.1007/bf01164661

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

Authors: Ramon Carb�, Emili Besal�

Journal of Mathematical Chemistry, 1995, 18, 1, 37-72

DOI: 10.1007/bf01166602

AM1 study of a substituent transfer by means of a Diels–Alder and retro-Diels–Alder tandem reaction

Authors: Miquel Solà, Montserrat Ventura, Cristóbal Segura, Miquel Duran

J. Chem. Soc., Perkin Trans. 2, 1995, 3, 605-608

DOI: 10.1039/p29950000605

1994

Vibrational Stark effect and vibrational static electric properties of N2O

Authors: José Luis Andrés, Juan Bertrán, Miquel Duran, Josep Marti

International Journal of Quantum Chemistry, 1994, 52, 1, 9-15

DOI: 10.1002/qua.560520103

Ab Initio Quantum Molecular Similarity Measures on Metal-Substituted Carbonic Anhydrase (MIICA, M = Be, Mg, Mn, Co, Ni, Cu, Zn, and Cd)

Authors: Miquel Sola, Jordi Mestres, Miquel Duran, Ramon Carbo

Journal of Chemical Information and Computer Sciences, 1994, 34, 5, 1047-1053

DOI: 10.1021/ci00021a003

Use of ab Initio Quantum Molecular Similarities as an Interpretative Tool for the Study of Chemical Reactions

Authors: Miquel Sola, Jordi Mestres, Ramon Carbo, Miquel Duran

Journal of the American Chemical Society, 1994, 116, 13, 5909-5915

DOI: 10.1021/ja00092a047

Ab initio electronic analysis of the hydride transfer in the [CH3-H-CH3]+ system

Authors: J. Mestres, M. Duran, J. Bertr�n

Theoretica Chimica Acta, 1994, 88, 4, 325-338

DOI: 10.1007/bf01113455

Definition, mathematical examples and quantum chemical applications of nested summation symbols and logical Kronecker deltas

Authors: Ramon Carbó, Emili Besalú

Computers & Chemistry, 1994, 18, 2, 117-126

DOI: 10.1016/0097-8485(94)85005-4

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