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 ...

Molecular simulations serve as a crucial tool in the quantitative understanding of chemical reaction equilibria by bridging atomistic interactions and macroscopic phenomena. Through advanced ...

Chemistry moves from in-person lab and the classroom to the computer, as working in a virtual chemistry laboratory and viewing simulations provide additional ways of learning chemistry. Each ...

A novel parallel computing framework for chemical process simulation has been proposed by researchers from the East China University of Science and Technology and the University of Sheffield. This ...

Current electrochemical theory does not adequately describe realistic platinum electrodes. Scientists at Leiden University ...

Chemical dynamics simulations have emerged as a pivotal tool for unravelling the intricate processes underlying ion fragmentation and energy transfer. These computational studies employ ab initio and ...

A new study from Tel Aviv University discovered that a known practice in information technology can also be applied to chemistry. Researchers found that to enhance the sampling in chemical simulations ...

A new trick for modeling molecules with quantum accuracy takes a step toward revealing the equation at the center of a popular simulation approach, which is used in fundamental chemistry and materials ...

Researchers have succeeded in developing a method for predicting molecular infrared spectra based on artificial intelligence. These chemical 'fingerprints' could only be simulated by common prediction ...

Establishing a new quantum mechanics/molecular mechanics design principle based on electronic-state responses.

LONDON--(BUSINESS WIRE)--According to the latest market research report released by Technavio, the global chemical software market is expected to accelerate at a CAGR of over 11% during the forecast ...

Monoclonal antibodies (mAbs) aid the body against autoimmune diseases and cancer, among other things. Patients have to pick ...