Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

2010 ◽  
Vol 6 (2) ◽  
pp. 359-369 ◽  
Author(s):  
Bo Wang ◽  
Donald G. Truhlar
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Mechanical Methods ◽  
Energy Surfaces

Experimental and quantum mechanical study of the H+D2 reaction near 0.5 eV: The assessment of the H3 potential energy surfaces

1998 ◽  
Vol 108 (15) ◽  
pp. 6160-6169 ◽  
Author(s):  
Luis Bañares ◽  
F. J. Aoiz ◽  
Victor J. Herrero ◽  
Michael J. D’Mello ◽  
Britta Niederjohann ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Energy Surfaces

ForceFit: A code to fit classical force fields to quantum mechanical potential energy surfaces

2010 ◽  
pp. NA-NA ◽  
Author(s):  
Benjamin Waldher ◽  
Jadwiga Kuta ◽  
Samuel Chen ◽  
Neil Henson ◽  
Aurora E. Clark
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Force Fields ◽  
Quantum Mechanical ◽  
Energy Surfaces
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