One of the most dramatic events in the last half of the 20<sup>th</sup> century was the invention of the digital computer.  This instrument made it possible to rapidly calculate many things of interest to chemists.  I remember the resident computer at Harvey Mudd College in 1964: it was an IBM 1620. But, I was able to use this primitive punched card computer to analyze data in terms of a distribution of binding site energies.  Stanford University had a much larger central computer and programs could be submitted remotely.  I used it to carry out rotational isomeric state calculations involving large matrix multiplications.  Bell Laboratories had an even larger and faster central computer.  This could be used to carry out sophisticated deconvolutions of spectra and to analyze data in terms of distributions of relaxation times.  The Carnegie Mellon University Supercomputer Center made serious molecular dynamics calculations possible.  I used it to calculate volume viscosities for simple fluids.  I was even able to solve the Percus-Yevick theory for solutions of high polymers near the overlap concentration with this beast.  The Flory-Krigbaum potential predicted the observed light scattering pattern that implied liquid-like structure of the swollen coils.  The magic of Moore’s Law seemed to yield both capacity and speed as fast as I could think up new ways to exploit them.  Today’s speakers will present a history of state-of-the-art computation and its use to solve unique and dramatic problems in chemistry.

Introduction to a history of computers in chemistry

251st National Meeting (2016)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.