Facultade de Química
Zentrum
Carlos
Estévez Varcálcel
Publikationen, an denen er mitarbeitet Carlos Estévez Varcálcel (16)
2014
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Theoretical design of molecular grippers for anion recognition based on subporphyrazines and subphthalocyanines
Physical Chemistry Chemical Physics, Vol. 16, Núm. 13, pp. 6108-6117
2013
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A computational study of the protonation of simple amines in water clusters
Physical Chemistry Chemical Physics, Vol. 15, Núm. 41, pp. 18204-18216
2011
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Anion-π aromatic neutral tweezers complexes: Are they stable in polar solvents?
Journal of Physical Chemistry A, Vol. 115, Núm. 10, pp. 2016-2025
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Erratum: Ultrafast ring-opening/closing and deactivation channels for a model spiropyran-merocyanine system (Journal of Physical Chemistry A (2011) 115 (9128-9138) DOI: 10.1021/jp2062095)
Journal of Physical Chemistry A
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Synthesis, spectral studies, crystal structures and TDDFT studies of the rhenium(I) complexes of 2,4-dihydroxy-N′-(4-hydroxybenzilidene) benzohydrazide
Polyhedron, Vol. 30, Núm. 6, pp. 953-962
2010
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Enhancing the interactions between neutral molecular tweezers and anions
Physical Chemistry Chemical Physics, Vol. 12, Núm. 1, pp. 164-169
2008
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Molecular tweezers as receptors for anions: An energetic and topological study
Journal of Molecular Structure: THEOCHEM, Vol. 854, Núm. 1-3, pp. 1-9
2007
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Implantación del EEES en la licenciatura en química de la UVIGO
Experiencias de implantación de metodologías ECTS en cursos piloto completos: II Jornadas Nacionales de Metodologías ECTS. Badajoz, 19, 20 y 21 de septiembre de 2007 (Servicio de Publicaciones)
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Structural study of methane hydrate
Structural Chemistry, Vol. 18, Núm. 5, pp. 649-652
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Towards the design of neutral molecular tweezers for anion recognition
Chemistry - A European Journal, Vol. 13, Núm. 17, pp. 4743-4749
2001
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A theoretical study of the S + C2H reaction: Potential energy surfaces and dynamics
Journal of Physical Chemistry A, Vol. 105, Núm. 19, pp. 4716-4725
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A theoretical study of the low-lying electronic states of SC3
Chemical Physics Letters, Vol. 343, Núm. 1-2, pp. 105-112
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Product energy distributions for the four-center HF elimination from 1,1-difluoroethylene. a direct dynamics study
Chemical Physics Letters, Vol. 348, Núm. 1-2, pp. 81-88
2000
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A theoretical study of the P
+
+ SH
2
reaction: Potential energy surfaces and reaction dynamics
Journal of Physical Chemistry A, Vol. 104, Núm. 47, pp. 11095-11105
1993
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A semiempirical AM1 conformational study of 3'-substituted deoxythymidines
Journal of Molecular Structure: THEOCHEM, Vol. 288, Núm. 3, pp. 207-214
1991
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Ab initio study of the molecular structure of linear furocoumarins and pyrrolocoumarins
Journal of Molecular Structure: THEOCHEM, Vol. 231, Núm. C, pp. 163-168