scholarly journals A theoretical investigation of internal conversion in 1,2-dithiane using non-adiabatic multiconfigurational molecular dynamics

2016 ◽  
Vol 18 (39) ◽  
pp. 27170-27174 ◽  
Author(s):  
C. D. Rankine ◽  
J. P. F. Nunes ◽  
M. S. Robinson ◽  
P. D. Lane ◽  
D. A. Wann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Theoretical Investigation ◽  
Internal Conversion ◽  
Conversion Process ◽  
Absorption Of Light ◽  
Dynamics Simulations

Non-adiabatic multireference molecular dynamics simulations have revealed a motion in 1,2-dithiane that activates on absorption of light in the mid-UV and expedites the S1/S0 internal conversion process.

scholarly journals Theoretical Investigation on the Binding Specificity of Sialyldisaccharides with Hemagglutinins of Influenza A Virus by Molecular Dynamics Simulations

2012 ◽  
Vol 287 (41) ◽  
pp. 34547-34557 ◽  
Author(s):  
Thanu R. K. Priyadarzini ◽  
Jeyasigamani F. A. Selvin ◽  
M. Michael Gromiha ◽  
Kazuhiko Fukui ◽  
Kasinadar Veluraja
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Influenza A Virus ◽  
Theoretical Investigation ◽  
Influenza A ◽  
Binding Specificity ◽  
Dynamics Simulations

Theoretical investigation of the solid–liquid phase transition in protonated water clusters

2017 ◽  
Vol 19 (40) ◽  
pp. 27288-27298 ◽  
Author(s):  
Kseniia Korchagina ◽  
Aude Simon ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman ◽  
Jean-Marc L’Hermite ◽  
...  
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Theoretical Investigation ◽  
Water Clusters ◽  
Liquid Phase Transition ◽  
Dynamics Simulations ◽  
Solid Liquid

Molecular dynamics simulations provide an atomistic scale description of the phase transition in protonated water clusters (H2O)nH+(n= 20–23) and an interpretation to recent nano-calorimetric experiments.

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