A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

New theoretical physics research introduces a simulation method of machine-learning-based effective Hamiltonian for super-large-scale atomic structures. This effective Hamiltonian method could ...

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 the context of computational asymmetric catalysis, an overarching goal is to predict the enantioselectivity of asymmetric reactions, enabling computational reaction optimization (that is, optimal ...

Determining whether a drug candidate has sufficient affinity to its target is a critical part of drug development. A purely physics-based computational method was developed that uses non-equilibrium ...