As technology evolves, researchers are finding powerful ways to integrate computation, automation and artificial intelligence into their work. At the forefront of this transformation are chemists from ...

Abstract: We develop a high-performance simulator for variational quantum eigensolver (VQE), the major innovations include: (1) A differentiable matrix product state (MPS) based VQE simulator that ...

Accurate thermochemical data with sub-chemical accuracy (i.e., within ±1 kcal/mol from sufficiently accurate experimental or theoretical reference data) is essential for the development and ...

We are excited to share our first big milestone in solving a grand challenge that has hampered the predictive power of computational chemistry, biochemistry, and materials science for decades. By ...

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 ...

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 ...

A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Organic and computational chemistry are increasingly interconnected, with ...

The Boston-based computational chemistry start-up Rowan Scientific has secured $2.1 million in preseed funding from investors including Pillar VC and AI Grant. The firm was formed last year by ...

Journal of Chemical Theory and Computation presents a collection of articles authored by leaders in the field in this Special Issue. This Collection highlights recent articles on Open-Source Software ...