Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
نویسندگان
چکیده
منابع مشابه
Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications
Semiempirical (SE) methods can be derived from either Hartree-Fock or density functional theory by applying systematic approximations, leading to efficient computational schemes that are several orders of magnitude faster than ab initio calculations. Such numerical efficiency, in combination with modern computational facilities and linear scaling algorithms, allows application of SE methods to ...
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ژورنال
عنوان ژورنال: Chemical Reviews
سال: 2016
ISSN: 0009-2665,1520-6890
DOI: 10.1021/acs.chemrev.5b00584