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 ...

Sometimes a visually compelling metaphor is all you need to get an otherwise complicated idea across. In the summer of 2001, a Tulane physics professor named John P.

Center for Computational Quantum Chemistry has the following research output in the current window (1 November 2024 - 31 October 2025) of the Nature Index. Click on Count to view a list of articles ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

A diverse group of computational chemists is encouraging the research community to embrace a sustainable software ecosystem. That’s the message behind a recent perspective article published in the ...

An international team of scientists from IBM, The University of Manchester, Oxford University, ETH Zurich, EPFL and the University of Regensburg have created and characterized a molecule unlike any ...

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 ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron densities By applying new methods of machine learning in quantum chemistry ...

The Schrödinger equation rewrote the rules of matter and forever changed the field of chemistry. Donald Truhlar, a chemist at the University of Minnesota, calls it the “greatest advance of the 20th ...