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 ...

Open Molecules 2025, an unprecedented dataset of molecular simulations, has been released to the scientific community, paving the way for the development of machine learning tools that can accurately ...

Quantum chemistry calculations offer the best combination of efficiency and accuracy for predicting molecular properties. But the complexity of density functional theory and other methods makes them ...

Kolmogorov complexity uses computer science to measure the amount of information (or randomness) contained in finite objects. In addition to being interesting philosophically, Kolmogorov complexity ...

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 ...