Departamento
Química Física
Artigos (16) Publicacións nas que participase algún/ha investigador/a
1989
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A p-version finite-element approach for atomic hartree-fock calculations
Chemical Physics Letters, Vol. 163, Núm. 2-3, pp. 198-201
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A study of the molecular structure of cocaine using molecular mechanics and NMR
Journal of Molecular Structure, Vol. 195, Núm. C, pp. 325-333
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A theoretical study of protonation of triatomic silicon–carbon compounds
International Journal of Quantum Chemistry, Vol. 36, Núm. 3, pp. 241-253
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AB initio gradient optimized molecular geometry and conformational analysis of 1,2-propanediol at the 4-21G level
Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 323-342
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Ab initio-gradient optimized molecular geometry and conformational analysis of 2-methoxyethanol at the 4-21G level
Journal of Molecular Structure: THEOCHEM, Vol. 188, Núm. 1-2, pp. 95-104
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An ab initio gradient study of trimethylhydrazine
Journal of Molecular Structure: THEOCHEM, Vol. 184, Núm. 3-4, pp. 311-322
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Conformational analysis of polyfunctional amino compounds by molecular mechanics. Part II. 1,2-Ethanediamine, 1,3-propanediamine and 1,4-diazacyclohexanes
Journal of Molecular Structure, Vol. 193, Núm. C, pp. 263-277
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Conformational analysis of polyfunctional amino compounds by molecular mechanics. Part III. 1,3,5-Triazacyclohexanes, 2,5,7,10-tetrazabicyclo[4.4.0]-decanes and 1,3,5,7-tetrazabicyclo[3.3.1]nonanes
Journal of Molecular Structure, Vol. 195, Núm. C, pp. 89-101
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Conformational analysis of vitamin D3 derivatives by molecular mechanics. Part II. 1α,25-dihydroxyvitamin D3 and analogues
Journal of Molecular Structure, Vol. 213, Núm. C, pp. 297-307
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Influence of the Ionic Strength on the Ionization of Amino Acids
Journal of Chemical and Engineering Data, Vol. 34, Núm. 1, pp. 35-37
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Molecular mechanics of peroxides. II. Cyclic compounds
Journal of Computational Chemistry, Vol. 10, Núm. 7, pp. 911-920
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Multiple solutions of unrestricted Hartree‐Fock equations: The SNH+ radical as an example
Journal of Computational Chemistry, Vol. 10, Núm. 3, pp. 295-301
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Observations of transient temporal dissipative structures in microemulsions
Journal of Non-Equilibrium Thermodynamics, Vol. 14, Núm. 3, pp. 287-292
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Solution of atomic Hartree-Fock equations with the P version of the finite element method
The Journal of Chemical Physics, Vol. 91, Núm. 11, pp. 7030-7038
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Study of the geometric trends and rotational constants of 1-fluoro-2-propanol and 2-fluoropropanol by Ab Initio calculations
Tetrahedron Computer Methodology, Vol. 2, Núm. 2, pp. 85-92
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The (SiNH2)+ isomers as intermediates in the interstellar production of SiNH: An ab initio study
Journal of Molecular Structure: THEOCHEM, Vol. 183, Núm. 1-2, pp. 17-28