Departamento
Química Física
Artigos (40) Publicacións nas que participase algún/ha investigador/a
2003
-
A box-counting-based algorithm for computing Shannon entropy in molecular dynamics simulations
Journal of Computational Chemistry, Vol. 24, Núm. 6, pp. 707-713
-
AIM interpretation of strain energy of oxiranes
Chemical Physics, Vol. 287, Núm. 1-2, pp. 125-135
-
AIM study on the influence of fluorine atoms on the alkyl chain
Chemical Physics, Vol. 287, Núm. 1-2, pp. 227-236
-
AIM study on the protonation of methyl oxiranes
Chemical Physics Letters, Vol. 371, Núm. 5-6, pp. 540-547
-
Ab initio MP2 and DFT study of the thermal syn elimination reaction in ethyl formate
Journal of Physical Chemistry A, Vol. 107, Núm. 10, pp. 1651-1654
-
An electron density study on cis-1-(2-hydroxymethyl-cyclopentenyl)uracils
Tetrahedron, Vol. 59, Núm. 26, pp. 4901-4906
-
Applicability of resonance forms in pyrimidinic bases. An AIM study
Journal of Physical Chemistry A, Vol. 107, Núm. 27, pp. 5361-5367
-
Application of MP2 results in comparative studies of semiempirical ground-state energies of large atoms
Collection of Czechoslovak Chemical Communications, Vol. 68, Núm. 2, pp. 240-252
-
Coated colloids with tailored optical properties
Journal of Physical Chemistry B, Vol. 107, Núm. 40, pp. 10990-10994
-
Comparative study of nitroso group transfer in colloidal aggregates: Micelles, vesicles and microemulsions
New Journal of Chemistry, Vol. 27, Núm. 2, pp. 372-380
-
Computational Study of the Interaction in X-(CH 3NH2)n Clusters (X = F, Cl; n = 1-4). The Balance between Ion-Molecule and Molecule-Molecule Interactions
Journal of Physical Chemistry A, Vol. 107, Núm. 47, pp. 10184-10190
-
DFT Study of Pericyclic and Pseudopericyclic Thermal Cheletropic Decarbonylations. Evaluation of Magnetic Properties
Journal of Organic Chemistry, Vol. 68, Núm. 23, pp. 8823-8830
-
Direct coating of gold nanoparticles with silica by a seeded polymerization technique
Journal of Colloid and Interface Science, Vol. 264, Núm. 2, pp. 385-390
-
Effect of composition and temperature upon density, viscosity, surface tension, and refractive index of 2,2,4-trimethylpentane + cyclohexane + decane ternary liquid systems
Journal of Chemical and Engineering Data, Vol. 48, Núm. 2, pp. 231-235
-
Electronic Spectra of SCnH Radicals (n = 2-4): An ab Initio Study
Journal of Physical Chemistry B, Vol. 107, Núm. 36, pp. 9711-9716
-
Evaluation of magnetic properties as a criterion for the elucidation of the pseudopericyclic character of 1,5-electrocyclizations in nitrile ylides
Journal of Physical Chemistry A, Vol. 107, Núm. 24, pp. 4962-4966
-
Heat dissipation in gold-silica core-shell nanoparticles
Chemical Physics Letters, Vol. 372, Núm. 5-6, pp. 767-772
-
Influence of crown ethers on the electric percolation of AOT/isooctane/water (w/o) microemulsions
Langmuir, Vol. 19, Núm. 15, pp. 5975-5983
-
Inter- and intramolecular potential for the N-formylglycinamide-water system. A comparison between theoretical modeling and empirical force fields
Journal of Computational Chemistry, Vol. 24, Núm. 2, pp. 161-176
-
Monitoring Micelle Breakdown by Chemical Trapping
Langmuir, Vol. 19, Núm. 22, pp. 9142-9146