Departament
QUÍMICA FÍSICA
Publicaciones (42) Publicaciones en las que ha participado algún/a investigador/a
1995
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6,11-bis(dicyanomethylene)-12-methylbenzo[b]phenoxazine and 6,11 -dicyanimino-12-methylbenzo[b]phenoxazine as novel donor-acceptor systems
Journal of Materials Chemistry, Vol. 5, Núm. 10, pp. 1563-1570
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A Hybrid Density Functional-Classical Molecular Dynamics Simulation of a Water Molecule in Liquid Water
Molecular modeling annual, Vol. 1, Núm. 4, pp. 196-201
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A new algorithm to compute the solvent-excluding surface looking for protein channels
E.C.C.C. 1 COMPUTATIONAL CHEMISTRY
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A theoretical study of the electronic spectrum of biphenyl
Chemical Physics Letters, Vol. 234, Núm. 4-6, pp. 373-381
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A theoretical study of the electronic spectrum of bithiophene
The Journal of Chemical Physics, Vol. 102, Núm. 9, pp. 3580-3586
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A theoretical study of the molecular and electronic structure of benzoannulated tetracyanoquinodimethanes
Journal of Materials Chemistry, Vol. 5, Núm. 10, pp. 1697-1705
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Ab initio determination of the geometric structure and internal rotation potential of 2,2'-bithiophene
Journal of physical chemistry, Vol. 99, Núm. 14, pp. 4955-4963
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Calculation of chromatographic properties of barbiturates by molecular topology
Chromatographia, Vol. 41, Núm. 11-12, pp. 702-706
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Calculation of chromatographic properties of barbiturates by molecular topology
Chromatographia, Vol. 41, Núm. 5-6, pp. 702-706
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Combined use of 13C chemical shift and 1Hα-13Cα heteronuclear NOE data in monitoring a protein NMR structure refinement
Journal of Biomolecular NMR, Vol. 5, Núm. 2, pp. 161-172
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Correlation of Pharmacological Properties of a Group of β‐Blocker Agents by Molecular Topology
Journal of Pharmacy and Pharmacology, Vol. 47, Núm. 3, pp. 232-236
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Coupled density functional/molecular mechanics Monte Carlo simulations of ions in water. The bromide ion
Chemical Physics Letters, Vol. 241, Núm. 4, pp. 450-456
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Density matrix averaged atomic natural orbital (ANO) basis sets for correlated molecular wave functions - III. First row transition metal atoms
Theoretica Chimica Acta, Vol. 92, Núm. 3, pp. 149-181
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Effect of the osmotic conditions on the value of ζ potential of DMPC multilamellar liposomes
Colloids and Surfaces A: Physicochemical and Engineering Aspects, Vol. 95, Núm. 1, pp. 11-14
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Electrochemical reduction of the nitrite to ammonium ions in presence of [MoO2(O2CC(S)C6H5)2]2-
Electrochimica Acta, Vol. 40, Núm. 9, pp. 1121-1126
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Electronic structure and bonding in Si70
Journal of Molecular Structure: THEOCHEM, Vol. 330, Núm. 1-3, pp. 177-180
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Electronic structure of novel phthalocyanine analogues containing the 1,2,4-triazole unit
Synthetic Metals, Vol. 71, Núm. 1-3, pp. 2291-2292
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Errata: Topological Approach to Drug Design (J. Chem. Inf. Comput. Sci. (1995) 35(2) (272–284) (10.1021/ci00024a017))
Journal of Chemical Information and Computer Sciences
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Erratum: Topological approach to drug design (Journal of Chemical Information and Computer Sciences (1995) 35, (272-284))
Journal of Chemical Information and Computer Sciences
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Hydroxide ion in liquid water: Structure, energetics, and proton transfer using a mixed discrete-continuum ab initio model
Journal of Physical Chemistry, Vol. 99, Núm. 11, pp. 3798-3805