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 theoretical chemistry


From Years To Days: Artificial Intelligence Speeds Up Photodynamics Simulations

#artificialintelligence

The prediction of molecular reactions triggered by light is to date extremely time-consuming and therefore costly. A team led by Philipp Marquetand from the Faculty of Chemistry at the University of Vienna has now presented a method using artificial neural networks that drastically accelerates the simulation of light-induced processes. The method provides new possibilities for a better understanding of biological processes such as the first steps of carcinogenesis or ageing processes of matter. The study appeared in the current issue of the journal "Chemical Science", also including an accompanying illustration on one of its covers. Machine learning plays an increasingly important role in chemical research, e.g. in the discovery and development of new molecules and materials.


Artificial Intelligence speeds up photodynamics simulations

#artificialintelligence

The prediction of molecular reactions triggered by light is to date extremely time-consuming and therefore costly. A team led by Philipp Marquetand from the Faculty of Chemistry at the University of Vienna has now presented a method using artificial neural networks that drastically accelerates the simulation of light-induced processes. The method provides new possibilities for a better understanding of biological processes such as the first steps of carcinogenesis or ageing processes of matter. The study appeared in the current issue of the journal Chemical Science, also including an accompanying illustration on one of its covers. Machine learning plays an increasingly important role in chemical research, e.g. in the discovery and development of new molecules and materials.


Obituary: Christopher Longuet-Higgins

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Born in the vicarage in Lenham, Kent, he was the second of the parish priest's three children. He joined The Pilgrim's school, Winchester, in 1932 and became a senior chorister at the cathedral. Three years later, he won the top entrance scholarship to Winchester College, where his precocious talents in mathematics and music flourished. In 1941, he won a scholarship to Balliol College, Oxford, to read chemistry, but at the end of his first year also took part one of the music tripos, and was appointed Balliol organ scholar. In his second year, Christopher performed what Dr John Jones has described as "probably the greatest intellectual feat by a Balliol undergraduate ever": he proposed, with convincing arguments, the correct structure of the chemical compound diborane (B2H6) - a compound that defied contemporary chemical valency principles.

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