Although I agree fully with Vernon Box that caution should be exercised in using quantum chemical (QC) calculations, some of his comments need further clarification and expansion (C&EN, Sept. 26, page ...

A substance that has, for decades, been considered an essential component of accepted chemistry calculations does not actually exist, according to new research conducted by scientists from the ...

There are high expectations that quantum computers may deliver revolutionary new possibilities for simulating chemical processes. This could have a major impact on everything from the development of ...

The world's most powerful supercomputer has raised the bar for calculating the number of atoms in a molecular dynamics simulation 1,000 times greater in size and speed than any previous simulation of ...

In this article, I'm diving into chemistry again. Many packages, both commercial and open source, are available to make chemistry calculations at the quantum level ...

Many of us learned in high school chemistry that the electrons around an atomic nucleus occupy different energy levels. The low-energy levels are known as the inner electron shells, and the ...

The OCU group said, "This is the first example of practical quantum algorithms, which make quantum chemical calculations realizable on quantum computers equipped with a sizable number of qubits. These ...

A quantum algorithm capable of performing quantum circuits parallelism and full configuration interactions calculations in any open shell molecules without ...