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 ...

In March, a paper in the Journal of the American Chemical Society sparked a heated Twitter debate on the value of machine learning for predicting optimal reaction pathways in synthetic chemistry. The ...

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 ...

Aptamers are single-stranded oligonucleotides generated by the systematic evolution of ligands by exponential enrichment (SELEX). They have a wide variety of applications, but computational approaches ...

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 ...

Apply the laws of mathematics and computer science to the world around you. The most pressing problems facing society require breakthrough ideas. With a BS in Mathematics with a concentration in ...