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 ...
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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, ...
Researchers developed a way to quickly calculate the transition state structure of a chemical reaction, using machine-learning models. During a chemical reaction, molecules gain energy until they ...
A joint research team led by Yuuki Kubo and Shiji Tsuneyuki of the University of Tokyo has developed a new computational method that can efficiently determine the crystal structures of multiphase ...
These digital tools allow users to run code, see the results and take notes in one document. The notebooks allow engineering students to see instructional notes and diagrams, solve problems and ...
A multicolored 3D model of an enzyme binding double-stranded DNA against a light purple background Computational enzyme design could allow for reactions not seen in nature. Credit: Ian Haydon ...
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UDS lecturers gain global recognition for novel fluid dynamics method
A team of Ghanaian and South African mathematicians has earned global recognition for developing the Approximate Analytical ...
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