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 ...

Researchers from Kyushu University have developed an innovative computational method, called ddHodge, that can reconstruct ...

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 ...

Artificial intelligence (AI) is increasingly transforming computational mechanics, yet many AI-driven models remain limited by poor interpretability, weak generalization, and insufficient physical ...

Proteins are essential for life: while some provide structural integrity to our skin and bones, others regulate the metabolism or recognize and neutralize viruses – to name just a few of their ...

Researchers from Turku Bioscience Centre at the University of Turku, Finland, have developed a new computational method to interpret complex single-cell data. The method helps researchers identify and ...

If you have a deep-seated, nagging worry over dropping your phone in molten lava, you’re in luck. A research team led by materials scientists at Duke University has developed a method for rapidly ...

Understanding how molecules interact with metal surfaces is fundamental to catalysis and surface chemistry. However, traditional computational methods face a trade-off: achieving high accuracy often ...

Computational Chemistry: The development and use of computational methods to simulate, study, and predict the structures, properties and reactivity of molecules and materials. Theoretical Chemistry: ...