A hybrid method for estimation of molecular dynamics of diazepam-density functional theory combined with NMR and FT-IR spectroscopy

2011 ◽  
Vol 404 (1-2) ◽  
pp. 19-26 ◽  
Author(s):  
J. Mielcarek ◽  
D.M. Nowak ◽  
A. Pajzderska ◽  
B. Peplińska ◽  
J. Wąsicki
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ir Spectroscopy ◽  
Hybrid Method ◽  
Density Functional ◽  
Functional Theory ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

FT-IR Spectroscopy and Density Functional Theory Calculations of 13C Isotopologues of the Helical Peptide Z-Aib6-OtBu

2013 ◽  
Vol 118 (1) ◽  
pp. 58-68 ◽  
Author(s):  
Timothy Zeko ◽  
Steven F. Hannigan ◽  
Timothy Jacisin ◽  
Matthew J. Guberman-Pfeffer ◽  
Eric R. Falcone ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ir Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Helical Peptide ◽  
Ft Ir ◽  
Ft Ir Spectroscopy

Graphene adlayer growth between nonepitaxial graphene and Ni(111) substrate: a promising theoretical scheme

2020 ◽  
Author(s):  
Lijuan Meng ◽  
Jinlian Lu ◽  
Yujie Bai ◽  
Lili Liu ◽  
Tang Jingyi ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Chemical Vapor Deposition ◽  
Molecular Dynamics Simulations ◽  
Vapor Deposition ◽  
Density Functional ◽  
Chemical Vapor ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dynamics Simulations

Understanding the fundamentals of chemical vapor deposition bilayer graphene growth is crucial for its synthesis. By employing density functional theory calculations and classical molecular dynamics simulations, we have investigated the...

scholarly journals Ab initio molecular dynamics of hydrogen on tungsten surfaces

2021 ◽  
Author(s):  
Alberto Rodríguez-Fernández ◽  
Laurent Bonnet ◽  
Pascal Larrégaray ◽  
Ricardo Díez Muiño
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Dissociation Process ◽  
Functional Theory ◽  
Classical Molecular Dynamics ◽  
Hydrogen Molecules

The dissociation process of hydrogen molecules on W(110) was studied using density functional theory and classical molecular dynamics.

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