WEST LAFAYETTE, Ind. – A Purdue-affiliated company is developing a way to reduce drug development costs by more accurately and efficiently modeling molecules and chemical reactions in liquid solutions ...
Balazs says that the result is “a material that can take in a chemical and turn it into mechanical work, like eating a ...
Quantum computers would likely outperform conventional computers in simulating chemical reactions involving more than four atoms, according to scientists. Such improved ability to model and predict ...
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 ...
Understanding the role of external factors in chemical reactions is central to theoretical and experimental chemistry ...
A simulation demonstrates the reactions that the ANI-1xnr can produce. ANI-1xnr can simulate reactive processes for organic materials, such as as carbon, using less computing power and time than ...
AMES, Iowa – Researchers have been studying the industrial production of ammonia for a century. But they’ve struggled to find ways to improve the low-yield, low-efficiency process. Atmospheric ...
What is actually happening at the atomic scale when two elements react? This year's chemistry prize goes to three theoretical chemists who devised a way for computers to model and predict how such ...
WEST LAFAYETTE, Ind. – A Purdue-affiliated company is developing a way to reduce drug development costs by more accurately and efficiently modeling molecules and chemical reactions in liquid solutions ...
(Nanowerk News) Researchers from Carnegie Mellon University and Los Alamos National Laboratory have used machine learning to create a model that can simulate reactive processes in a diverse set of ...
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