Molecular interactions in electron-groups embedding generalized valence bond picture
نویسندگان
چکیده
منابع مشابه
Generalized valence bond molecular dynamics at constant temperature
The Nose! ± Hoover chain thermostat of Martyna, Klein and Tuckerman has been adapted to work with our generalized valence bond ab initio molecular dynamics (AIMD) method, allowing us to perform AIMD in the canonical ensemble (constant number of particles, temperature, and volume). The canonical ensemble is ideal for simulated annealing, which can be used to ® nd global potential energy minima. ...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2018
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-018-2378-x