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 ...

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 ...

Large language models are powering a new generation of AI agents that could transform computational chemistry from a ...

In the pharmaceutical discovery process, understanding a drug’s residence time—the duration a molecule remains bound to its ...

Quantum chemistry is very hard. The best quantum computing chemistry seems to be at the level of 12 qubits / 12 atoms. Supercomputer simulations can handle 20 qubits and 20 atoms simulation. There are ...

SandboxAQ has announced the acquisition of Good Chemistry, a prominent computational chemistry firm that uses quantum computing, artificial intelligence (AI), and other cutting-edge technologies to ...

IonQ (IONQ) announced an advancement in quantum chemistry simulations, demonstrating the accurate computation of atomic-level forces with the quantum-classical auxiliary-field quantum Monte Carlo ...

Researchers from the Faculty of Engineering at The University of Hong Kong (HKU) have made a significant discovery regarding ...

Computational chemistry has evolved into a cornerstone of modern chemical research, bridging stringent quantum mechanical principles with practical numerical simulations to predict and elucidate ...

Theoretical and computational chemistry form a synergistic field that harnesses the rigorous principles of quantum mechanics alongside sophisticated numerical simulations to elucidate molecular ...