Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …

The self-consistent-charge density-functional tight-binding method (SCC-DFTB) is an
approximate quantum chemical method derived from density functional theory (DFT) based …

Deriving atomic charges and building a force field library for a new molecule are key steps
when developing a force field required for conducting structural and energy-based analysis …

The electrophilic/nucleophilic character of a series of captodative (CD) ethylenes involved in
polar cycloaddition reactions has been studied using DFT methods at the B3LYP/6-31G (d) …

Based on the modified Perdew and Wang exchange functional (MPW) and Becke's 1995
correlation functional (B95), we developed two hybrid meta density functional theory …

A comprehensive understanding of the C–H bond cleavage step by the concerted
metalation–deprotonation (CMD) pathway is important in further development of cross …

While recent spectroscopic studies have established the presence of an interstitial carbon
atom at the center of the iron–molybdenum cofactor (FeMoco) of MoFe-nitrogenase, its role …

Hydrogenation of carbon–oxygen (C–O) bonds plays a significant role in organic synthesis.
Cu-based catalysts have been extensively investigated because of their high selectivity in C …

The division of thermodynamic solvation free energies of electrolytes into contributions from
individual ionic constituents is conventionally accomplished by using the single-ion …

We present a refinement of the backbone torsion parameters ε and ζ of the Cornell et al.
AMBER force field for DNA simulations. The new parameters, denoted as εζOL1, were …