Previous theoretical studies (Gross and Seybold, Int J Quantum Chem 2000, 80, 1107;
Gross et al., J Org Chem 2001, 66, 6919; Gross et al., Int J Quantum Chem 2002, 90, 445) …

In earlier studies (Gross and Seybold, Int J Quantum Chem, 2001, 85, 569; Gross et al., Int J
Quantum Chem, 2002, 90, 445), it was shown that variations in several calculated quantum …

A number of different methods have been proposed for assigning partial charges to the
atoms of a molecule, including both quantum chemical and empirical schemes. A …

The aniline molecule is nonplanar, with its NH 2 group lying at an angle θ of approximately
42 to the plane of the benzene ring. Substituents on the phenyl ring alter this out-of-plane …

The acid dissociation (ionization) constant p K a is one of the fundamental properties of
organic molecules. We have evaluated different computational strategies and models to …

In a first step toward the development of an efficient and accurate protocol to estimate amino
acids'p K a's in proteins, we present in this work how to reproduce the p K a's of alcohol and …

The effects of substituents on the pKas of a set of 16 substituted benzoic acids have been
examined using density functional theory [B3LYP/6-311G (d, p)] calculations. A variety of …

In this study, several quantum mechanical-based computational approaches have been
used in order to propose accurate protocols for predicting the pK a's of quinazoline …

Historically, Hammett constants have been extremely effective in describing the influence of
substituents on chemical reactivity and other physical and chemical properties, whereas …

The electronic properties of small molecules can be calculated quickly and with a
reasonable degree of accuracy using semiempirical QM methods. In this study a set of QM …