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 paper published in Biology Methods and Protocols, indicates that a new computational method may help researchers identify ...

A computational method for finding transition states in chemical reactions, greatly reducing computational costs with high reliability, has been devised. Compared to the most widely used existing ...

Organized by Scientific Explore Publications and coordinated from Madurai, Tamil Nadu, ICCMMAS 2025 featured technical ...

Researchers at The Hong Kong University of Science and Technology (HKUST) School of Engineering have developed a novel ...

Computational methods are now a cornerstone in the study of fluid flow, heat transfer and mass transfer phenomena, underpinning modern simulations that inform both fundamental research and engineering ...

Scientists have developed a computational method that quantifies and generates 3D maps of steric effects. The technique is more accurate than existing approaches and tests show it works across a wide ...

Future events such as the weather or satellite trajectories are computed in tiny time steps, so the computation must be both efficient and as accurate as possible at each step lest errors pile up. A ...

The new method can determine crystal structures underlying experimental data thus far difficult to analyze. A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has ...

Scientists at La Jolla Institute for Immunology (LJI) have developed a new computational method for linking molecular marks on our DNA to gene activity. Their work may help researchers connect genes ...

Schematic image of X-ray data-enhanced computational method. Image Credit: University of Tokyo The method predicts structures directly from powder X-ray diffraction patterns, which are created when ...