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-Lonclon 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.

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

CORONGIU, GIORGINA
2006

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-Lonclon 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.
Clementi, E.; Corongiu, Giorgina
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11383/1746359
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