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

Potential energy surfaces in hybrid quantum mechanical/molecular mechanical methods

2001 ◽  
Vol 84 (1) ◽  
pp. 39-47 ◽  
Author(s):  
A. M. Tokmachev ◽  
A. L. Tchougréeff
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Mechanical Methods ◽  
Energy Surfaces

Quantum mechanical and quasiclassical simulations of molecular beam experiments for the F+H2→HF+H reaction on two ab initio potential energy surfaces

1998 ◽  
Vol 109 (17) ◽  
pp. 7224-7237 ◽  
Author(s):  
J. F. Castillo ◽  
B. Hartke ◽  
H.-J. Werner ◽  
F. J. Aoiz ◽  
L. Bañares ◽  
...  
Keyword(s):  
Potential Energy ◽  
Ab Initio ◽  
Potential Energy Surfaces ◽  
Molecular Beam ◽  
Quantum Mechanical ◽  
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

Dimers of the major components of the atmosphere: Realistic potential energy surfaces and quantum mechanical prediction of spectral features

2001 ◽  
Vol 3 (18) ◽  
pp. 3891-3894 ◽  
Author(s):  
V. Aquilanti ◽  
M. Bartolomei ◽  
D. Cappelletti ◽  
E. Carmona-Novillo ◽  
F. Pirani
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Spectral Features ◽  
Realistic Potential ◽  
Mechanical Prediction ◽  
Energy Surfaces

F+H2 collisions on two electronic potential energy surfaces: Quantum‐mechanical study of the collinear reaction

1979 ◽  
Vol 71 (10) ◽  
pp. 4132-4138 ◽  
Author(s):  
I. Harold Zimmerman ◽  
Michael Baer ◽  
Thomas F. George
Keyword(s):  
Potential Energy ◽  
Potential Energy Surfaces ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study ◽  
Energy Surfaces ◽  
Electronic Potential

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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