A general intermolecular force field based on tight-binding quantum chemical calculations

2017 ◽  
Vol 147 (16) ◽  
pp. 161708 ◽  
Author(s):  
Stefan Grimme ◽  
Christoph Bannwarth ◽  
Eike Caldeweyher ◽  
Jana Pisarek ◽  
Andreas Hansen
Keyword(s):  
Force Field ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Tight Binding ◽  
Intermolecular Force

scholarly journals Refinement of the Cornell et al. Nucleic Acids Force Field Based on Reference Quantum Chemical Calculations of Glycosidic Torsion Profiles

2011 ◽  
Vol 7 (9) ◽  
pp. 2886-2902 ◽  
Author(s):  
Marie Zgarbová ◽  
Michal Otyepka ◽  
Jiří Šponer ◽  
Arnošt Mládek ◽  
Pavel Banáš ◽  
...  
Keyword(s):  
Nucleic Acids ◽  
Force Field ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical

Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide

2005 ◽  
Vol 44 (4B) ◽  
pp. 2806-2809 ◽  
Author(s):  
Chen Lv ◽  
Xiaojing Wang ◽  
Agalya Govindasamy ◽  
Hideyuki Tsuboi ◽  
Michihisa Koyama ◽  
...  
Keyword(s):  
Quantum Chemical Calculations ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
Electronic Structures ◽  
Quantum Chemical ◽  
Tight Binding

Evaluation and Reparametrization of the OPLS-AA Force Field for Proteins via Comparison with Accurate Quantum Chemical Calculations on Peptides†

2001 ◽  
Vol 105 (28) ◽  
pp. 6474-6487 ◽  
Author(s):  
George A. Kaminski ◽  
Richard A. Friesner ◽  
Julian Tirado-Rives ◽  
William L. Jorgensen
Keyword(s):  
Force Field ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical
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