Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...

Recent advances in the field of chemical process modelling have underscored the critical role of accurate parameter estimation and model optimisation. Robust models are essential to predict system ...

(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 ...

This image shows a computer simulation of a fluid stream atomizing, or breaking down, into fine droplets. Image courtesy of Baskar Ganapathysubramanian and Adarsh Krishnamurthy. Iowa State engineers ...

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 ...

The Data Science and Modeling for Green Chemistry award aims to recognize the research and development of computational tools that guide the design of sustainable chemical processes and the execution ...

AI systems make predictions based on data models (i.e., if the data has these features and relationships, it is likely to behave in this way in the future). Generally, AI systems need to be “trained” ...

Researchers developed a machine-learning model that can predict the structures of transition states of chemical reactions in less than a second, with high accuracy. Their model could make it easier ...

A research team affiliated with UNIST has reported a new simulation tool to better understand how liquid-phase chemical warfare agents (CWAs) disperse and persist in urban environments. Their findings ...

Traditional techniques of converting fossil fuels for heat and power generation and chemical production increase the carbon ...

The integration of bioinformatics, machine learning and multi-omics has transformed soil science, providing powerful tools to ...