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

Remember building model molecules with balls and sticks in chemistry class? You have J. Robert Oppenheimer to thank for that, ...

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 ...

Quantum algorithm iQCC, run on a standard AMD CPU server without quantum hardware, outperforms every classical chemistry ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, ...

By extending it to periodic solids, the team has created a hybrid method that merges local quantum chemistry with global band theory. The findings are published in the journal Nature Communications.

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 ...

In recent years, research using artificial intelligence to predict material properties has advanced rapidly. Neural network quantum Monte Carlo methods have attracted attention as highly accurate ...

PALO ALTO, Calif., Aug. 7, 2026 /PRNewswire/ -- QC Ware ("QC Ware" or the "Company") today announced a technology ...

QC Ware, the organizer of Q2B conferences and a developer of computational chemistry and quantum computing software, today announced that the 2026 Q2B Copenhagen Conference will take place on ...

A University of Houston computational chemist has received a $1.96 million federal grant to study how light transforms small molecules, work that could open new avenues for storing and using chemical ...