The Behavior of Triplet Thymine in a Model B‐DNA Strand. Energetics and Spin Density Localization Revealed by ab initio Molecular Dynamics Simulations

2021 ◽  
Author(s):  
Laleh Allahkaram ◽  
Antonio Monari ◽  
Elise Dumont
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Spin Density ◽  
Ab Initio Molecular Dynamics ◽  
Dna Strand ◽  
Dynamics Simulations

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

2005 ◽  
Vol 109 (42) ◽  
pp. 9419-9423 ◽  
Author(s):  
M. Kołaski ◽  
Han Myoung Lee ◽  
Chaeho Pak ◽  
M. Dupuis ◽  
Kwang S. Kim
Keyword(s):  
Molecular Dynamics ◽  
Excited State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations
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