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 ...
Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...
Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...
The world is awash with news about artificial intelligence tools, including those intended to help chemists. But are the tools useful, a threat, or even worth the attention? It’s hard to know, ...
Gordon Bell Prize Awarded To Molecular Dynamics-Quantum Mechanics Mashup On “Frontier” Supercomputer
For years, scientists in the field of molecular dynamics have been squeezed in their research. Traditional simulations that they have been using to track how atoms and molecules move through a system ...
A newly designed robust mechanophore provides early warning against mechanical failure while resisting heat and UV, report ...
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 ...
Researchers from Kyushu University have developed an innovative computational method, called ddHodge, that can reconstruct ...
Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...
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