Abstract
Computers play a central role in the practical applications of the vast majority of the apparatus of theoretical chemistry. Indeed, the outlook for performing accurate quantum mechanical calculations of the electronic structure and properties of molecules changed radically in the early 1950s with the advent of the electronic digital computer. Since that time, steady progress has been made with both the theoretical apparatus and the computational techniques required to approximate the electronic structure of molecules, and we now find ourselves able not only to perform high-precision calculations for small molecules but also to compute the properties of quite large molecular systems. In more recent years, other areas of applications for computers in chemistry have arisen, for example, the simulation of liquids and solids using Monte Carlo and molecular dynamics methods, the study of complex reaction schemes, and the use of interactive molecular graphics in the study of biomolecular systems.
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Wilson, S. (1990). Parallel Computers and Concurrent Computation in the Chemical Sciences. In: Wilson, S. (eds) Methods in Computational Chemistry. Springer, Boston, MA. https://doi.org/10.1007/978-1-4615-7416-3_1
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