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Results: 144

Jordi Poater, X. Fradera, Miquel Solà, Miquel Duran, Sílvia Simon
On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory
Chemical Physics Letters, 2003, 369, 248-255
DOI: 10.1016/S0009-2614(02)01928-0

Josep Duran, Alfonso Polo, Julio Real, Jordi Benet-Buchholz, Albert Poater, Miquel Solà
Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes
Eur. J. Inorg. Chem., 2003, 2003, 4147-4151
DOI: 10.1002/ejic.200300508

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules
J. Chem. Phys., 2003, 118, 711
DOI: 10.1063/1.1521725

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Alejandro Toro-Labbé, Miquel Solà
Relations among several nuclear and electronic density functional reactivity indexes
J. Chem. Phys., 2003, 119, 9393
DOI: 10.1063/1.1615763

Lluís Blancafort, Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-JahnTeller Effect
J. Phys. Chem. A, 2003, 107, 7337-7339
DOI: 10.1021/jp034557n

Mauricio Cafiero, Ludwik Adamowicz, Miquel Duran, Josep M. Luis
Nonadiabatic and Born–Oppenheimer calculations of the polarizabilites of LiH and LiD
Journal of Molecular Structure: THEOCHEM, 2003, 633, 113-122
DOI: 10.1016/S0166-1280(03)00266-5
Keywords: Ab initio theory, Computational chemistry, Method development, Nonlinear optical properties

Miquel Torrent-Sucarrat, Josep M. Luis, Miquel Duran, Miquel Solà
Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?
J. Chem. Phys., 2002, 117, 10561
DOI: 10.1063/1.1517990

Miquel Torrent-Sucarrat, Miquel Solà, Miquel Duran, Josep M. Luis, Bernard Kirtman
Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties
J. Chem. Phys., 2002, 116, 5363
DOI: 10.1063/1.1453953

Pedro Salvador, Miquel Duran, Xavier Fradera
A chemical Hamiltonian approach study of the basis set superposition error changes on electron densities and one- and two-center energy components
J. Chem. Phys., 2002, 116, 6443
DOI: 10.1063/1.1463439

Miquel Torrent-Sucarrat, Miquel Duran, Miquel Solà
Global Hardness Evaluation Using Simplified Models for the Hardness Kernel
J. Phys. Chem. A, 2002, 106, 4632-4638
DOI: 10.1021/jp013249r