Computational quantum chemistry encompasses a suite of theoretical and numerical methods for predicting electronic structure, molecular properties and reaction mechanisms from first principles.

In a review published in Engineering, scientists explore the burgeoning field of machine learning (ML) and its applications in chemistry. Titled "Machine Learning for Chemistry: Basics and ...

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 ...

Machine learning has emerged as a transformative tool in quantum chemistry, offering unprecedented speed and scalability while retaining near–ab initio accuracy. At its core, modern approaches employ ...

The Nobel Prize in chemistry for 2023 goes to three scientists "for the discovery and synthesis of quantum dots." The Conversation Weekly podcast caught up with one of this trio, physical chemist ...

A gold superconducting quantum computer hangs against a black background. Quantum computers, like the one shown here, could someday allow chemists to solve problems that classical computers can’t.

Researcher Katie Klymko studies current and future quantum computing hardware and their potential to power new algorithms. Her work aims to accelerate complex computations and new discoveries in ...

Elaine Li and Xiuling Li will co-direct the new Texas Quantum Institute. The University of Texas at Austin is boosting its commitment to research and education in quantum science and engineering by ...

For the first time, researchers have observed "quantum superchemistry" in the lab. Long theorized but never before seen, quantum superchemistry is a phenomenon in which atoms or molecules in the same ...