Departament
QUÍMICA FÍSICA
Artículos (41) Publicaciones en las que ha participado algún/a investigador/a
1996
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A coupled density functional-molecular mechanics Monte Carlo simulation method: The water molecule in liquid water
Journal of Computational Chemistry, Vol. 17, Núm. 1, pp. 19-29
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A study of coronene-coronene association using atom-atom pair potentials
International Journal of Quantum Chemistry, Vol. 57, Núm. 4, pp. 567-573
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A theoretical determination of the electronic spectrum of Methylenecyclopropene
Theoretical Chemistry Accounts, Vol. 94, Núm. 3, pp. 143-154
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A theoretical study of the dissociation energy of Ni+2 a case of broken symmetry
Chemical Physics Letters, Vol. 252, Núm. 5-6, pp. 405-414
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A theoretical study of the electronic spectrum of terthiophene
Chemical Physics Letters, Vol. 248, Núm. 5-6, pp. 321-328
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Ab initio investigation of icosahedral Si60
Synthetic Metals, Vol. 77, Núm. 1-3, pp. 13-15
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Ab initio study of the internal rotation potential of p-disilanylbenzene and p-(1,1′2,2′-tetramethyldisilanyl)benzene
Journal of Molecular Structure: THEOCHEM, Vol. 371, Núm. 1-3 SPEC. ISS., pp. 97-105
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Allosteric behaviour of a bis-cyclic crown ether derived from biphenyl
Tetrahedron, Vol. 52, Núm. 38, pp. 12499-12508
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Bis-cyclic crown ethers derived from biphenyl. Influence of conformation in complexation of Hg(SCN)2
Tetrahedron, Vol. 52, Núm. 2, pp. 669-676
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Can hydrophobic interactions be correctly reproduced by the continuum models?
Journal of Physical Chemistry, Vol. 100, Núm. 23, pp. 9955-9959
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Charge transport in Prussian Blue films deposited on ITO electrodes
Electrochimica Acta, Vol. 41, Núm. 6, pp. 835-841
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Computation of hydration free energies using a parameterized continuum model: Study of equilibrium geometries and reactive processes in water solution
Journal of Computational Chemistry, Vol. 17, Núm. 2, pp. 148-155
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Correlation effects in proton transfer reactions in solution
Journal of Molecular Structure: THEOCHEM, Vol. 371, Núm. 1-3 SPEC. ISS., pp. 117-121
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Correlation of pharmacological properties of a group of hypolipaemic drugs by molecular topology
Journal of Pharmacy and Pharmacology, Vol. 48, Núm. 3, pp. 240-244
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Crystal and molecular structure and electronic properties of [Cu(HBIP)(BIP)(ONO2)] (HBIP = 3,3-bis(2-imidazolyl)propionic acid)
Inorganica Chimica Acta, Vol. 248, Núm. 2, pp. 153-158
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Crystal structure of 6,6′-dimethoxy-2,2′-diphenyl-19-crown-5 Hg(SCN)2
Crystal Research and Technology, Vol. 31, Núm. 1, pp. 37-42
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Determination of the dissociation constant for a monoprotic acid by simple pH measurements
Journal of Chemical Education, Vol. 73, Núm. 8, pp. 792-793
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Electrochemical study of nafion membranes/prussian blue films on ito electrodes
Electrochimica Acta, Vol. 41, Núm. 17, pp. 2675-2682
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Electronic structure of poly(p-(disilanylene)phenylene)
Synthetic Metals, Vol. 76, Núm. 1-3, pp. 323-326
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Extension of the Flory-Huggins theory to study incompatible polymer blenfds in solution from phase separation data
Polymer, Vol. 37, Núm. 15, pp. 3361-3372