A web platform uses a chatbot to enable any chemist -- including undergraduate chemistry majors -- to configure and execute complex quantum mechanical simulations through chatting. Advanced ...

Six popular machine learning models. (a) Decision tree; (b) feedforward neural network (Trans: transformation; Activ Func: activation functions); (c) convolution neural network (Conv: convolution; ...

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 ...

BOSTON – Ever since the Manhattan project in World War II, actinide chemistry has been essential for nuclear science and technology. Yet scientists still seek the ability to interpret and predict ...

Computing hasn’t changed fundamentally since the advent of the abacus 4,500 years ago. But that could change imminently as the world ushers in the quantum computer, a radically new type of computing ...

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 ...

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, ...

Do you like both chemistry and computing? Why choose between them? Modern chemistry relies on the latest computer technologies and computing to address global challenges facing the environment and ...