This review covers a family of atomistic, mostly quantum chemistry (QC) based
semiempirical methods for the fast and reasonably accurate description of large molecules …

Molecular simulation methods, such as molecular docking, molecular dynamic (MD)
simulation, and quantum chemical (QC) calculation, have become popular as …

The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

QM/MM simulations have become an indispensable tool in many chemical and biochemical
investigations. Considering the tremendous degree of success, including recognition by a …

WebMO is a web‐based interface for all major quantum chemistry programs. WebMO uses a
server–client architecture that installs on a single server or cluster computer and provides …

Light-induced chemical processes are ubiquitous in nature and have widespread
technological applications. For example, photoisomerization can allow a drug with a photo …

Conspectus First-principles molecular dynamics (FPMD) and its quantum mechanical-
molecular mechanical (QM/MM) extensions are powerful tools to follow the real-time …

We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and
AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation …

The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …

Including both environmental and vibronic effects is important for accurate simulation of
optical spectra, but combining these effects remains computationally challenging. We outline …