Viewpoint: Yes, properly used, computational chemistry can be a reliable guide to the properties of novel compounds. Viewpoint: No, computational chemistry is not a reliable guide to the properties of novel compounds. In 1897, British physicist J. J....

Computational chemistry is a branch of chemistry that uses computers to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of...

As computers speed up, computational chemistry will become even more useful, allowing scientists to accomplish much more in less time. Q&A with John Pople, 1998 Nobel Laureate in chemistry Computational methods are gradually evolving, bringing new, easier-to-use, and more sophisticated programs...

HyperChem is a molecular modeling and computational chemistry system for constructing molecular structures, computing their electronic energies, optimum geometries and electronic and vibrational spectra, and for simulating their vibrational motion including chemical reactions. The system is very easy to install and use, and...