Quantum molecular mechanics—a noniterati
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Gustavo L. C. Moura; Alfredo M. Simas
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Article
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2012
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John Wiley and Sons
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English
⚖ 907 KB
## Abstract In this article, we advance the foundations of a strategy to develop a molecular mechanics method based not on classical mechanics and force fields but entirely on quantum mechanics and localized electron‐pair orbitals, which we call quantum molecular mechanics (QMM). Accordingly, we in