The relationship between chemical structures and biodegradation rates (kb) of 22 polycyclic
aromatic hydrocarbons (PAHs) was studied using density functional theory (DFT) and …

The photodegradation mechanism of fenvalerate in water has been investigated by density
functional theory (DFT). The geometries of reactants, transition states, intermediates and …

Over the past decade there has been a big interest in modeling and simulating large
complex systems at the atomic level. Even though molecular mechanics methods have been …

Vicriviroc is a piperazine‐based CCR5 receptor antagonist, with better oral availability,
potency, safety, and pharmacological properties than those of its precursor SCH‐C, but …

The recently proposed close-packed motif for collagen is investigated using first principles
semi-empirical wave function theory and Kohn-Sham density functional theory. Under these …

The structural and electronic properties of metal complexes with isoindoline-based redox-
active ligands and the ability of these ligands to stabilize unusual oxidation states was …

The diene Erythrina alkaloids erysotrine (1), erysodine (2), erythraline (3), erytharbine (4),
and erysotrine N-oxide (5), plus the hydroxylated dihydro derivative of 1, epierythratidine (6) …

The asymmetric Diels-Alder reaction has attracted much interest for decades. Most recently,
interest in the use of catalysts in cycloadditions has gained momentum due to their capacity …

Las propiedades conformacionales y estructurales del compuesto modelo tiourea de 1-
acetil-3-metilo-CH3C (O) NHC (S) NHCH3-han sido estudiadas teóricamente utilizando …

This dissertation describes the computational studies of various organic and organometallic
reactions, most which were in collaboration with other synthetic groups. In particular …