Glycine in aqueous solution: solvation shells, interfacial water, and vibrational spectroscopy from ab initio molecular dynamics

2010 ◽  
Vol 133 (11) ◽  
pp. 114508 ◽  
Author(s):  
Jian Sun ◽  
David Bousquet ◽  
Harald Forbert ◽  
Dominik Marx
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Vibrational Spectroscopy ◽  
Ab Initio Molecular Dynamics ◽  
Interfacial Water

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2013 ◽  
Vol 117 (48) ◽  
pp. 15151-15156 ◽  
Author(s):  
Lorenz R. Canaval ◽  
Theerathad Sakwarathorn ◽  
Bernd M. Rode ◽  
Christoph B. Messner ◽  
Oliver M. D. Lutz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics

Excess electron interaction with radiosensitive 5-bromopyrimidine in aqueous solution: a combined ab initio molecular dynamics and time-dependent wave-packet study

2015 ◽  
Vol 17 (30) ◽  
pp. 19797-19805 ◽  
Author(s):  
Changzhe Zhang ◽  
Yuxiang Bu
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Wave Packet ◽  
Ab Initio ◽  
Excess Electron ◽  
Time Dependent ◽  
Ab Initio Molecular Dynamics ◽  
Electron Interaction ◽  
Secondary Electrons ◽  
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Radiation-generated secondary electrons can induce resonance processes in a target molecule and fragment it via different pathways.

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2004 ◽  
Vol 108 (22) ◽  
pp. 7458-7467 ◽  
Author(s):  
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Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics
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