What is Computational Chemistry

The challenges for computational chemistry are to characterize and predict the structure and stability of chemical systems, to estimate energy differences between different states, and to explain reaction pathways and mechanisms at the atomic level. Meeting these challenges could eliminate time-consuming experiments. 

Software tools for computational chemistry are often based on empirical information. To use these tools, you need to understand how the technique is implemented and the nature of the database used to parameterize the method. You use this knowledge to determine the most appropriate tools for specific investigations and to define the limits of confidence in results. 

To ensure that computational chemistry develops in an orderly way, researchers must provide certain information so that others can reproduce and analyze their results. Gund et al. proposed guidelines for reporting molecular modeling results. You should consider these guidelines for your publications. 

Bearing, A., Computer-aided Molecular Modelling Research Study or Research Tool 

Blaney, J.M. Cohen, N.C. Guidelines for Publications in Molecular 

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D. B. Boyd, in Reviews in Computational Chemistry, Vol. 1, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, p. 321. Aspects of Molecular Modeling. Computational chemistry consists of those aspects of chemical research that are expedited or rendered practical by computers. See K. B. Lipkowitz and D. B. Boyd, in Reviews in Computational Chemistry, Vol. 1, K. B. Lipkowitz and D. B. Boyd, Eds., VCH Publishers, New York, 1990, p. ix. A basically identical definition was recently discussed by J. Weber, H. Huber, and H. P. Weber, Chimia, 46, 84 (1992). What is Computational Chemistry A Tentative Answer. 

An obvious question is What is computational chemistry We know that it began emerging as a distinct discipline about 10 years ago, and we know... 

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