Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

In addition to an interest in computer modeling and statistical analysis methods, a career in computational chemistry requires patience, logical thinking, and attention to detail. “People skills” are ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

In this paper, we present a new gas-grain chemical code for interstellar clouds written in pure Python (GGCHEMPY). By combining with the high-performance Python compiler Numba, GGCHEMPY is as ...

The last few decades have witnessed a rapid development in the field of computational chemistry, which is now a firmly established and rapidly growing field of chemistry. It has developed into an ...