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Molecular AggregationStructure analysis and molecular simulation of crystals and liquids$
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Angelo Gavezzotti

Print publication date: 2006

Print ISBN-13: 9780198570806

Published to Oxford Scholarship Online: January 2010

DOI: 10.1093/acprof:oso/9780198570806.001.0001

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(p.254) 10 Computers
Molecular Aggregation


Oxford University Press

Chemical applications of force field simulations, of quantum mechanics, as well as X-ray data processing, lattice dynamics, and molecular dynamics simulations are all made possible by fast and reliable numerical computation. Therefore, electronic computers are a theoretical chemist's vital tool, and very few — if any — quantitative results can be obtained without them. Computers handle a very large and very diversified range of tasks on a surprisingly small fundamental basis: the electric representation of only two numbers, zero and one, called binary digits (or bits). Computers use bits to represent numbers in binary notation. In a very successful metaphoric style, all items of the computer world that have to do with programs are called software, while all the rest (electronic parts, wires, input-output devices) are called hardware. This chapter provides an overview of computers, operating systems, computer programming, bugs, program checking and validation, and reproducibility.

Keywords:   computers, computer programming, reproducibility, operating systems, hardware, software

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