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 ...

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 ...

Researchers are finding ways to speed up the pace of computational chemistry through cloud computing. (Illustration by Nathan Johnson / Pacific Northwest National Laboratory) A team led by researchers ...

Microwave spectroscopy, interfaced with quantum chemical calculations, has emerged as a pivotal technique for elucidating the detailed structural and dynamical properties of molecules. This ...

Computer simulations in chemistry are a powerful way of understanding and optimizing chemical processes. But as the size of the system under consideration grows, so does the computational complexity ...

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 powerful quantum chemistry engine is now available that can help scientists tackle complex chemical problems. The new technology could drastically speed up research in drug discovery, materials ...

In order to utilize quantum chemical calculations for chemistry and related fields, it is essential to develop geometry optimization methods for finding the most stable structure of molecules. The ...

Doped lead apatite has been recently reported to feature superconductivity at room temperature and ambient pressure, which may have huge impact on the progress of the humanity in general. Bulgarian ...

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