Phys.org

Computational method can calculate forces between large molecules with unprecedented accuracy

A puzzle in theoretical chemistry has been solved at TU Wien: A new computational method now makes it possible to calculate the forces between large molecules with unprecedented accuracy. Why can ...
Science Daily

Researchers apply quantum computing methods to protein structure prediction

Researchers recently published findings that could lay the groundwork for applying quantum computing methods to protein structure prediction. Researchers from Cleveland Clinic and IBM recently ...
Phys.org

Computational chemistry method can wring more information out of electronic structure calculations

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of 1,000-plus years, tried to make gold by combining things like lead, mercury, ...
Nanowerk

Scientists developed unique method to calculate transparent materials' porosity

Scientists of the Far Eastern Federal University (FEFU) have used a unique mathematical model to calculate the data of 3D images of defects in the volume of transparent functional materials. The ...