Computational chemistry and molecular modeling form the backbone of modern theoretical and applied chemical science. These fields utilise advanced quantum mechanical methods and simulation techniques ...

Computational models and simulations have had an important role in engineering analysis since as far back as the 1960s. It is widely recognized that the use of modeling and simulation tools can make ...

Mathematicians have developed a new mathematical model which could greatly increase the efficiency of pest control and hence significantly reduce the impact of pests on crops whilst minimizing the ...

Theory and understanding underpin a great deal of experimentation and engineering. Working together experimentalists can be guided by theoretical predictions and theoreticians can refine their models ...

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 ...

Machine learning is transforming many scientific fields, including computational materials science. For about two decades, ...

Translational modelling has emerged as a critical approach in environmental health and pharmacology, offering new pathways to predict human health risks ...

Recent advances in artificial intelligence (AI) and machine learning (ML) have transformed our ability to decode complex ...

Responding to an impending hazard means that time is limited, so analysis and decision-making must proceed on an accelerated timetable. Modeling, numerical simulation, leading to predictive capacity, ...

Researchers have discovered a new way to drive chemical reactions that could generate a wide variety of azetidines -- four-membered nitrogen heterocycles that have desirable pharmaceutical properties.

Researchers in the Nanoscience Center at the University of Jyväskylä, Finland, have developed a pioneering computational ...