A Mixed Quantum-Classical Molecular Dynamics Study of anti-Tetrol and syn-Tetrol Dissolved in Liquid Chloroform II: Infrared Emission Spectra, Vibrational Excited-State Lifetimes, and Nonequilibrium Hydrogen-Bond Dynamics

2013 ◽  
Vol 117 (46) ◽  
pp. 14457-14467 ◽  
Author(s):  
Kijeong Kwac ◽  
Eitan Geva
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Excited State ◽  
Emission Spectra ◽  
Infrared Emission ◽  
Classical Molecular Dynamics ◽  
Excited State Lifetimes ◽  
Hydrogen Bond Dynamics

Microsolvation, hydrogen bond dynamics and excited state hydrogen atom transfer mechanism of 2′,4′-dihydroxychalcone

2020 ◽  
Vol 739 ◽  
pp. 137030
Author(s):  
Yelechakanahalli Lingaraju Ramu ◽  
Kandigowda Jagadeesha ◽  
Tavarekere Shivalingaswamy ◽  
Mariyappa Ramegowda
Keyword(s):  
Hydrogen Bond ◽  
Excited State ◽  
Hydrogen Atom ◽  
Hydrogen Atom Transfer ◽  
Transfer Mechanism ◽  
Atom Transfer ◽  
Hydrogen Bond Dynamics

Hydrogen Bond Dynamics of Histamine Monocation in Aqueous Solution: Car–Parrinello Molecular Dynamics and Vibrational Spectroscopy Study

2011 ◽  
Vol 115 (19) ◽  
pp. 5999-6010 ◽  
Author(s):  
Jernej Stare ◽  
Janez Mavri ◽  
Jože Grdadolnik ◽  
Jernej Zidar ◽  
Zvonimir B. Maksić ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Hydrogen Bond ◽  
Vibrational Spectroscopy ◽  
Spectroscopy Study ◽  
Hydrogen Bond Dynamics
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