Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

A description of the ab initio quantum chemistry package GAMESS is presented. Chemical
systems containing atoms through radon can be treated with wave functions ranging from …

A quasidegenerate perturbation theory based on multiconfigurational self‐consistent‐field
(MCSCF) reference functions is derived. The perturbation theory derived here is for …

This review is intended to describe some of the methods and procedures used for computer-
aided drug design when the structure of the macromolecular target is unknown, as is the …

This article summarizes the detailed equations for the time‐dependent Hartree–Fock
treatment of nonlinear properties for perturbations made up of a static electric field and an …

A quasidegenerate perturbation theory (QDPT) with Epstein—Nesbet partitioning based on
MCSCF reference functions is presented. The formulas for CSF-based matrix operations are …

The molecular structural information on a kerogen isolated from Huadian oil shale was
obtained using solid-state 13C nuclear magnetic resonance (NMR), X-ray photoelectron …

We present evidence for the diffraction of light keV atoms and molecules grazingly scattered
on LiF (001) and NaCl (001) surfaces. At such energies, the de Broglie wavelength is 2 …

Metal–organic nanoclusters (MOCs) are being increasingly used as prospective photoresist
candidates for advanced nanoscale lithography technologies. However, insight into the …

The one-electron reduction of (CAACMe) BCl3 (CAACMe= 1-(2, 6-diisopropylphenyl)-3, 3, 5,
5-tetramethylpyrrolidin-2-ylidene) yields the dichloroboryl radical [(CAACMe) BCl2]˙ …