Abstract
The aim of computer-aided chemistry is to complement experimental chemistry in the study of molecular reactivity and properties, and in the design of new drugs and new molecular materials and specialty chemicals. It relics on the ability of quantum mechanical methods to predict, a priori, many electronic properties of molecules, such as their structure, their electron distribution and resulting potential, their stability and reactivity, and their response to external electric and magnetic fields. Therorctical tools are gaining increased acceptance in academia and in industry because of their explicative and predictive abilities. The rapid development of powerful, new computational methods and the advent of supercomputers and workstations are making computer-aided chemistry competitive with experimental techniques in many areas.
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Dupuis, M., Chin, S., Marquez, A. (1994). Modern Tools for Including Electron Correlation in Electronic Structure Studies: Hondo and Chem-Station. In: Malli, G.L. (eds) Relativistic and Electron Correlation Effects in Molecules and Solids. NATO ASI Series, vol 318. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-1340-1_11
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DOI: https://doi.org/10.1007/978-1-4899-1340-1_11
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