Complete Basis Set and Gaussian-n methods were combined with CPCM continuum
solvation methods to calculate p K a values for six carboxylic acids. An experimental value …

An approximate method, recently proposed to include in continuum solvation models the
effects of electronic charge lying outside the solute cavity, has been adapted and …

The mechanisms, transition states, relative rates, and stereochemistries of amine-catalyzed
aldol reactions involving enamine intermediates have been explored with density functional …

In the 1970s, Hajos and Parrish1 and Wiechert, Eder, and Sauer, 2 discovered that proline
catalyzes intramolecular aldol reactions with high enantiomeric excesses and chemical …

Hydrolysis of cisplatin, the most widely used anticancer drug in the world, is believed to be
the key activation step before the drug reaching its intracellular target DNA. To obtain an …

Density functional theory DFT (BPW91) level calculations with modified 6-31G (d) basis sets
are tested for a small amide, N-methyl acetamide (NMA), as an efficient way for calculating …

Complete basis set and Gaussian‐n methods were combined with Barone and Cossi's
implementation of the polarizable conductor model (CPCM) continuum solvation methods to …

The complete basis set methods CBS-4, CBS-QB3, and CBS-APNO, and the Gaussian
methods G2 and G3 were used to calculate the gas phase energy differences between six …

We have developed a fast procedure to predict solvation free energies for both organic and
biological molecules. This solvation model is based on weighted solvent accessible surface …

The gas phase and solution electron affinities and ionization potentials of uracil, thymine
and a series of 5-halouracils (5XU, X= F, Cl, Br) are investigated with B3LYP. Halogen …