Quantum chemical calculations have become indispensable in modern molecular science, providing detailed insights into the electronic structures and conformational landscapes of complex systems. By ...

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 ...

Understanding the chemical properties of a molecule is an inherently quantum problem, making quantum computers a good tool ...

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

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 ...

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 ...

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 ...

Inside what looks like a simple block of frozen water, quantum mechanics is quietly rewriting the rules of chemistry. New calculations are revealing how protons tunnel, bonds flicker and molecules ...

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 ...