"Maizo"-chemistry Project: toward Molecular- and Reaction Discovery from Quantum Mechanical Global Reaction Route Mappings
نویسندگان
چکیده
منابع مشابه
Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry.
While structures and reactivities of many small molecules can be computed efficiently and accurately using quantum chemical methods, heuristic approaches remain essential for modeling complex structures and large-scale chemical systems. Here, we present a heuristics-aided quantum chemical methodology applicable to complex chemical reaction networks such as those arising in cell metabolism and p...
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ژورنال
عنوان ژورنال: Journal of Computer Chemistry, Japan
سال: 2015
ISSN: 1347-1767,1347-3824
DOI: 10.2477/jccj.2015-0048