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 web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

Microsoft has released open-source Quantum Development Kit tools for chemistry and error correction, with VS Code integration ...

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 ...

In simulating properties of molecules and materials, computational chemistry has the potential to accelerate scientific discovery for a wide variety of applications by reducing the need for costly and ...

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 ...

The use and development of sophisticated computing capabilities to analyse and solve real-world, challenging problems has undoubtedly revolutionized the way researchers do science. Computational ...

Sandbox AQ, the AI and quantum firm spun out of Google parent company Alphabet in 2022, has acquired Good Chemistry, a Vancouver-based quantum and computational chemistry startup, for an undisclosed ...

At Oak Ridge National Laboratory, a supercomputer named Frontier has broken the exascale computing barrier, meaning it can calculate more than a million trillion floating-point operations per second.