All properties of organic moleculessphysical, chemical, biological, and
technologicalsdepend on their chemical structure and vary with it in a systematic way. The …

Charge carrier mobility is at the center of organic electronic devices. The strong couplings
between electrons and nuclear motions lead to complexities in theoretical description of …

Molecular structure does not easily identify the intricate noncovalent interactions that govern
many areas of biology and chemistry, including design of new materials and drugs. We …

Optimized scale factors for calculating vibrational harmonic and fundamental frequencies
and zero-point energies have been determined for 145 electronic model chemistries …

The density functional theory method (M05-2X/6-31G (d)) was used to investigate reaction
mechanisms for deoxygenation of graphene oxides (GOs) with hydrazine or heat treatment …

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 …

We describe a procedure for performing quantitative analyses of fields f (r) on molecular
surfaces, including statistical quantities and locating and evaluating their local extrema. Our …

Color tuning and switching of the solid-state luminescence of organic materials are attractive
subjects for both the fundamental research and practical applications such as optical …

The development of dielectric continuum solvent models1, 2 (CSMs) has facilitated the study
of chemical reactions in the condensed phase in a computationally efficient manner. These …

The trifluoromethyl group can dramatically influence the properties of organic molecules,
thereby increasing their applicability as pharmaceuticals, agrochemicals, or building blocks …