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Results: 1265

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 Costas, Raul Xifra, Antoni Llobet, Miquel Solà, Juvencio Robles, Teodor Parella, Helen Stoeckli-Evans, Markus Neuburger
Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating Ligands: Structure and Dynamic Properties
Inorg. Chem., 2003, 42, 4456-4468
DOI: 10.1021/ic0261833

Pedro Salvador, Małgorzata M. Szczȩśniak
Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)[sub n] (n=3,4)
J. Chem. Phys., 2003, 118, 537
DOI: 10.1063/1.1527011

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

Michael Klene, Michael A. Robb, Lluís Blancafort, Michael J. Frisch
A new efficient approach to the direct restricted active space self-consistent field method
J. Chem. Phys., 2003, 119, 713
DOI: 10.1063/1.1578620

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

Miguel Costas, Lawrence Que
Ligand topology tuning of non-heme iron-catalyzed hydrocarbon oxidations
Journal of Inorganic Biochemistry, 2003, 96, 120
DOI: 10.1016/S0162-0134(03)80596-2

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

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