The process of discovering and designing new chemicals has always been arduous—Sijia Dong wants to change that. As an assistant professor in the department of chemistry and chemical biology, with ...

Back in the old days—the really old days—the task of designing materials was laborious. Investigators, over the course of ...

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 ...

Quantum chemistry applies quantum mechanics to atoms, molecules, and materials to predict electronic structure, energies, geometries, spectra, and reactivity. Most practical calculations use ...

Computational chemistry of transition metal complexes encompasses theoretical and numerical methods to predict and rationalise the electronic structure, reactivity and properties of coordination ...

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 ...

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, ...

Chemistry today is virtually inseparable from computers and the digital landscape they create. The smartphones that scientists carry in their pockets have more computing power than engineers could ...

Back in high school, "I chose chemistry because I'm not good at physics with all its formulas." some people might say.However ...

This chapter highlights some of the most prominent research challenges from theoretical/computational chemistry that appear to be amenable to attack with the help of ...