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Comments on computational chemistry: From diatomic molecules to large biochemical systems

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Abstract

Comments are presented on a few aspects of computational chemistry, considering its evolution and eventual future developments. We also discuss in some detail two topics: first, a new quantum chemical approach that proposes the combination of Hartree–Fock and Heitler–London approximations at the ab initio and at the semi-empirical level and, second, a sketch for a computational approach aimed at simulations of biological systems with cellular complexity, following an introductory excursion through Newton and Langevin molecular dynamics, microdynamics, and cellular automata. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005

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