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 computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

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 ...

The CP2K open-source package is among the top three most widely used research software suites worldwide for simulating the ...

A multicolored 3D model of an enzyme binding double-stranded DNA against a light purple background Computational enzyme design could allow for reactions not seen in nature. Credit: Ian Haydon ...

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 ...

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 ...