Mixed Quantum-Classical Molecular Dynamics Analysis of the Molecular-Level Mechanisms of Vibrational Frequency Shifts

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Vol 111 (25) ◽  
pp. 5422-5433 ◽  
Author(s):  
Christine M. Morales ◽  
Ward H. Thompson
Keyword(s):  
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Vibrational Frequency ◽  
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Dynamics Analysis ◽  
Frequency Shifts ◽  
Classical Molecular Dynamics ◽  
Vibrational Frequency Shifts

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pp. 319-325 ◽  
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Friedrich Huisken ◽  
Elena G. Tarakanova ◽  
Andrei A. Vigasin ◽  
Georgy V. Yukhnevich
Keyword(s):  
Vibrational Frequency ◽  
Frequency Shifts ◽  
Vibrational Frequency Shifts

scholarly journals Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals

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Vol 10 (10) ◽  
pp. 2924-2929 ◽  
Author(s):  
Michael Ferguson ◽  
M. Silvina Moyano ◽  
Gareth A. Tribello ◽  
Deborah E. Crawford ◽  
Eduardo M. Bringa ◽  
...  
Keyword(s):  
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Molecular Level ◽  
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Classical Molecular Dynamics ◽  
Dynamics Simulations ◽  
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Structures, Energetics and Vibrational Frequency Shifts of Hydrated Pyrimidine

ChemPhysChem ◽  
2011 ◽  
Vol 12 (17) ◽  
pp. 3262-3273 ◽  
Author(s):  
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Nathan I. Hammer ◽  
Gregory S. Tschumper
Keyword(s):  
Vibrational Frequency ◽  
Frequency Shifts ◽  
Vibrational Frequency Shifts
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