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- W2044693445 abstract "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" @default.
- W2044693445 created "2016-06-24" @default.
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- W2044693445 date "2005-01-01" @default.
- W2044693445 modified "2023-09-25" @default.
- W2044693445 title "Comments on computational chemistry: From diatomic molecules to large biochemical systems" @default.
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- W2044693445 doi "https://doi.org/10.1002/qua.20656" @default.
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