Computational chemistry encompasses the simulation and theoretical modelling of chemical systems, providing insights into reaction dynamics, electronic structure, and molecular interactions. Density ...

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 ...

Yet, the introduction of computational chemistry has completely changed this process by giving researchers the ability to predict and optimize the behavior of materials even before they are created in ...

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 ...

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 ...

When Matthew J. Guberman-Pfeffer started working toward his undergraduate degree in 2007, he planned to study political science, and he selected chemistry as an elective. Guberman-Pfeffer has low ...

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...