By applying new methods of machine learning to quantum chemistry research, Heidelberg University scientists have made significant strides in computational chemistry. They have achieved a major ...

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 ...

The fields of computational chemistry and molecular spectroscopy have converged to form a robust framework for investigating molecular structures, properties and reactivity. Advanced quantum ...

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 ...

Advanced computational software is streamlining quantum chemistry research by automating many of the processes of running molecular simulations. The complicated design of these software packages, ...

Computational chemistry has its roots in the early attempts by theoretical physicists, beginning in 1928, to solve the Schrödinger equation (see Box 2.1) using hand-cranked calculating machines. These ...

Our department offers doctorate opportunities in a range of traditional research areas, including analytical, inorganic, organic, and physical chemistry, as well as biochemistry. Within these areas, ...

Biology and Computer Science offer a joint curriculum focused on the emerging field of computational biology that involves the development and application of data analysis methods, theoretical ...

Orbital-free approach enables precise, stable, and physically meaningful calculation of molecular energies and electron ...

The researchers hope that their pioneering work to democratize computational chemistry research will inspire similar initiatives across the natural sciences. Credit: Liu Group The researchers hope ...