Physical Molecular Mechanics Method for Damped Dispersion

2017 ◽  
Vol 121 (14) ◽  
pp. 2855-2862 ◽  
Author(s):  
Pragya Verma ◽  
Bo Wang ◽  
Laura E. Fernandez ◽  
Donald G. Truhlar
Keyword(s):  
Molecular Mechanics ◽  
Molecular Mechanics Method

Simulation of the infrared spectra of acetamide by an extended molecular mechanics method

1996 ◽  
Vol 361 (1-3) ◽  
pp. 217-227 ◽  
Author(s):  
E. Ganeshsrinivas ◽  
D.N. Sathyanarayana ◽  
K. Machida ◽  
Y. Miwa
Keyword(s):  
Molecular Mechanics ◽  
Infrared Spectra ◽  
Molecular Mechanics Method

Treatment of electrostatic effects within the molecular-mechanics method. 2

1983 ◽  
Vol 105 (7) ◽  
pp. 1723-1733 ◽  
Author(s):  
Ljiljana Dosen-Micovic ◽  
Dragoslav Jeremic ◽  
Norman L. Allinger
Keyword(s):  
Molecular Mechanics ◽  
Electrostatic Effects ◽  
Molecular Mechanics Method

Dipole and quadrupole moments of liquid water calculated within the coupled cluster/molecular mechanics method

2002 ◽  
Vol 364 (3-4) ◽  
pp. 379-386 ◽  
Author(s):  
Jacob Kongsted ◽  
Anders Osted ◽  
Kurt V. Mikkelsen ◽  
Ove Christiansen
Keyword(s):  
Molecular Mechanics ◽  
Liquid Water ◽  
Coupled Cluster ◽  
Quadrupole Moments ◽  
Molecular Mechanics Method
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