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 ...

The use of computational methods and tools to deepen our understanding of long-standing questions in the social sciences has been rapidly growing in recent years. This Collection includes manuscripts ...

Machine learning is a powerful tool in computational biology, enabling the analysis of a wide range of biomedical data such as genomic sequences and biological imaging. But when researchers use ...

Electron density prediction for a four-million-atom aluminum system using machine learning, deemed to be infeasible using traditional DFT method. × Researchers from Michigan Tech and the University of ...

New research represents a notable step forward in designing enzymes from scratch. With their approach, the authors designed an enzyme that uses a covalent intermediate to catalyze a two-step reaction, ...

Electro- and photocatalytic materials are central to enabling sustainable energy conversion processes such as water splitting, CO2 reduction, oxygen ...

(a) A feasible route for developing large materials models capable of describing the structure-property relationship of materials. The universal materials model of DeepH accepts an arbitrary material ...

Mathematics has always been central to my academic growth, shaping my understanding of complex phenomena. My two elder brothers, Mr. Femi and Mr. Wemimo, played a key role in nurturing my mathematical ...

IGNOU launches M.Sc. in Data Science and Analytics via Open Distance Learning to train students in computational and statistical data skills for problem solving.

A team of Ghanaian and South African mathematicians has earned global recognition for developing the Approximate Analytical Method, a novel approach that improves solutions to complex fluid dynamics ...

Nov. 19, 2025 — Applications for the Department of Energy Computational Science Graduate Fellowship (DOE CSGF) are being accepted through Jan. 15, 2026, with an informational webinar set for Dec. 3, ...