Chemistry paper discusses new approach to breakdown PFAS, forever chemicals

Researchers showcase an effective LED light-based photocatalytic system

22-Nov-2024 - Researchers at Colorado State University have found a new approach for breaking down PFAS – a group of human-made “forever” chemicals commonly used for their water-resistant properties that can carry health risks from long-term exposure. The carbon-fluorine bond found in PFAS (perfluoroalkyl and ...

A reliable and efficient computational method for finding transition states in chemical reactions

27-Mar-2024 - 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 method, the present method reduces the total computational cost by approximately 50 to 70%. The ...

Autonomous synthesis robot uses AI to speed up chemical discovery

Impressive ingenuity

30-Jan-2024 - Chemists of the University of Amsterdam (UvA) have developed an autonomous chemical synthesis robot with an integrated AI-driven machine learning unit. Dubbed ‘RoboChem’, the benchtop device can outperform a human chemist in terms of speed and accuracy while also displaying a high level of ...

AI to dramatically accelerate scientific discovery

PNNL kicks off multi-year energy storage, scientific discovery collaboration with Microsoft

11-Jan-2024 - The urgent need to meet global clean energy goals has world leaders searching for faster solutions. To meet that call, the Department of Energy’s Pacific Northwest National Laboratory has teamed with Microsoft to use high-performance computing in the cloud and advanced artificial intelligence to ...

Innovative solutions for chemical challenges: Harnessing the potential of machine learning

Revolutionising chemical research with AI?

07-Sep-2023 - In a review published in Engineering, scientists explore the burgeoning field of machine learning (ML) and its applications in chemistry. Titled “Machine Learning for Chemistry: Basics and Applications,” this comprehensive review aims to bridge the gap between chemists and modern ML algorithms, ...

Chemists develop new process for the production of ring-shaped molecules

Photocatalysis as the key

11-Jul-2023 - Most drugs on the market consist of cyclic (ring-shaped) molecules, many of which contain multiple rings. Developing simple and powerful methods for constructing important and novel ring systems remains a task and challenge for chemists in order to produce drugs more efficiently and also to ...

Virtual exploration of chemical reactions

A new online platform for exploring computationally calculated chemical pathways, enabling in-depth understanding and design of chemical reactions

05-Jul-2023 - Advances in computational chemistry have proven a great boon in the field of reaction design, leading to the discovery of new reaction pathways for the synthesis of high-value compounds. Computational chemistry generates much data, and the process of organizing and visualizing this data is vital ...

Merck and Mulliken Center for Theoretical Chemistry Collaborate in Machine Learning Project

The three-year collaboration will focus on the development of new tools for computational chemistry modelling as well as new molecular representations

14-Jun-2022 - Merck announced a collaboration with the Mulliken Center for Theoretical Chemistry at the Rheinische Friedrich-Wilhelms-University of Bonn, Germany. The three-year collaboration will focus on the development of new tools for computational chemistry modelling as well as new molecular ...

Novel computer-assisted chemical synthesis method cuts research time and cost

A computer predicts the feasibility of synthesizing target compounds and their chemical yields

11-Jun-2020 - Hokkaido University scientists have succeeded in synthesizing an α,α-difluoroglycine derivative, a type of α-amino acid, based on a reaction path predicted by quantum chemical calculations. This novel method, combining experimental chemistry and computational chemistry, could innovate the ...

Core electron topologies in chemical bonding

14-Jun-2018 - YNU researchers resolve the age-old mystery of why silicon cannot replace carbon in organic compounds. A new benchmark quantum chemical calculation of C2 , Si2 , and their hydrides for the first time reveals a qualitative difference in the topologies of core electron orbitals of organic molecules ...