Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory

1996 ◽  
Vol 2 (4) ◽  
pp. 452-457 ◽  
Author(s):  
Vladimir G. Malkin ◽  
Olga L. Malkina ◽  
Gerold Steinebrunner ◽  
Hanspeter Huber
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solvent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Chemical Shieldings

Solvent Effect on Xylose-to-Furfural Reaction in Biphasic Systems: Combined Experiments with Theoretical Calculations

2021 ◽  
Author(s):  
Qixuan Lin ◽  
Qiwen Zhan ◽  
Rui Li ◽  
Shouwei Liao ◽  
Junli Ren ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Solvent Effect ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Present Report ◽  
Md Simulations ◽  
Functional Theory ◽  
Biphasic Systems ◽  
Furfural Production

The present report focuses on the solvent effect on furfural production from xylose in biphasic systems with the methods combined experiments, molecular dynamics (MD) simulations and density functional theory (DFT)...

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.

Diamond {111} Surface: Graphitization or Reconstruction?

1995 ◽  
Vol 383 ◽  
Author(s):  
G. Jungnickel ◽  
D. Porezag ◽  
Th. Frauenheim ◽  
W. R. L. Lambrecht ◽  
B. Segall ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Tight Binding ◽  
Diamond Growth ◽  
Functional Theory ◽  
Surface Phases ◽  
Surface Graphitization

ABSTRACTThe reconstruction of the diamond {1111} surface is re-examined by means of density functional theory based tight-binding molecular dynamics. Evidence is found for competition between a graphitizing tendency leading to an unreconstructed but relaxed 1 × 1 surface and a π-bonded chain-like 2 × 1 reconstruction. The implications of the possible co-existence of these two distinct surface phases for diamond growth are discussed.

Sign in / Sign up

Export Citation Format

Share Document