Química Física
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Influence of the substitution on the inversion barrier of corannulene: a theoretical study.
(MDPI, 2011)The lower molecular weight hydrocarbons that can be mapped on the buckminsterfullerene (C60) structure are commonly known as "buckybowls" or "geodesic polyarenes" and have the distinctive characteristics of preserving the ... -
A computational study of the role of water molecules on cation···p interactions
(MDPI, 2011)Among the different forces observed in biological complexes, the cation···p interaction is a strong, non-covalent binding force which participates in a wide variety of processes such as molecular recognition in biological ... -
Computational Study on the effect of microhydration on amonium···phenol and methylammonium···phenol complexes
(MDPI, 2011)Interactions between cations and aromatic molecules can be often find on a large number of biomolecular systems, such as proteins and receptor-ligand complexes. In addition, its important role in biological processes such ... -
A computational study of phenylalanine interaction with guanidinium cation
(MDPI, 2011)Despite being intense in the gas phase, the strength of the interaction between a cation and an aromatic cloud decreases significantly when solvated. This effect has an important impact on a variety of systems where the ... -
Theoretical study of the mechanisms of the decomposition of ethyl and ethyl 3-phenyl glycidate
(MDPI, 2011)One of the most important transformations of glycidic esters is their decarboxylation to give rise to aldehydes and ketones. A proposed mechanism for the decomposition of the ethyl 3-phenyl glycidate indicates that the ...
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