Publications

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Results: 134

Xavier Fradera, Miquel Duran, Jordi Mestres
Atomic transferability within the exchange-correlation density
J. Comput. Chem., 2000, 21, 1361-1374
DOI: 10.1002/(SICI)1096-987X(200003)21:4<257::AID-JCC2>3.0.CO;2-F

Xavier Fradera, Miquel Duran, Jordi Mestres
Interpretation of Molecular Intracule and Extracule Density Distributions in Terms of Valence Bond Structures:  Two-Electron Systems and Processes
J. Phys. Chem. A, 2000, 104, 8445-8454
DOI: 10.1021/jp001741p

Montserrat Cases, Miquel Duran, Miquel Solà
The [2+1] Cycloaddition of Singlet Oxycarbonylnitrenes to C 60
Journal of Molecular Modeling, 2000, 6, 205-212
DOI: 10.1007/s0089400060205

Josep Martí, Josep M. Luis, Miquel Duran
Theoretical study of the second-order vibrational Stark effect
Molecular Physics, 2000, 98, 513-520
DOI: 10.1080/00268970009483317
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Spectroscopy

Xavier Fradera, Miquel Duran, Elmer Valderrama, Jesus M. Ugalde
Charge-density concentration and electron-electron coalescence density in atoms and molecules
Phys. Rev. A, 2000, 62, ASAP-
DOI: 10.1103/PhysRevA.62.034502

Benonít Champagne, Josep M. Luis, Miquel Duran, Jose Luis Andrés, Bernard Kirtman
Anharmonicity contributions to the vibrational second hyperpolarizability of conjugated oligomers
The Journal of Chemical Physics, 2000, 112, 1011-1019
DOI: 10.1063/1.480651
Keywords: Ab initio theory, Computational chemistry, Density Functional Theory, Method development, Nonlinear optical properties

Xavier Fradera, Miquel Duran, Jordi Mestres
The mapping of the local contributions of Fermi and Coulomb correlation into intracule and extracule density distributions
The Journal of Chemical Physics, 2000, 113, 2530-2543
DOI: 10.1063/1.1305920

Maricel Torrent, Miquel Duran, Miquel Solà
Weighing Different Mechanistic Proposals for the Dtz Reaction: A Density Functional Study
J. Am. Chem. Soc., 1999, 121, 1309-1316
DOI: 10.1021/ja981162m

Martha C. Daza, J. A. Dobado, José Molina Molina, Pedro Salvador, Miquel Duran, José Luis Villaveces
Basis set superposition error-counterpoise corrected potential energy surfaces. Application to hydrogen peroxide⋯X (X=F[sup −], Cl[sup −], Br[sup −], Li[sup +], Na[sup +]) complexes
J. Chem. Phys., 1999, 110, 11806
DOI: 10.1063/1.479166