Redox potentials and pKa for benzoquinone from density functional theory based molecular dynamics

2009 ◽  
Vol 131 (15) ◽  
pp. 154504 ◽  
Author(s):  
Jun Cheng ◽  
Marialore Sulpizi ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Redox Potentials ◽  
Functional Theory

ChemInform Abstract: Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

ChemInform ◽  
2015 ◽  
Vol 46 (11) ◽  
pp. no-no
Author(s):  
Jun Cheng ◽  
Xiandong Liu ◽  
Joost Vande Vondele ◽  
Marialore Sulpizi ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Redox Potentials ◽  
Acidity Constants ◽  
Functional Theory

scholarly journals Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics

2014 ◽  
Vol 47 (12) ◽  
pp. 3522-3529 ◽  
Author(s):  
Jun Cheng ◽  
Xiandong Liu ◽  
Joost VandeVondele ◽  
Marialore Sulpizi ◽  
Michiel Sprik
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Redox Potentials ◽  
Acidity Constants ◽  
Functional Theory

scholarly journals A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics

2015 ◽  
Vol 17 (40) ◽  
pp. 27103-27108 ◽  
Author(s):  
Ryota Jono ◽  
Yoshitaka Tateyama ◽  
Koichi Yamashita
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Density Functional Theory ◽  
Density Functional ◽  
Md Simulation ◽  
Redox Potentials ◽  
Hydrogen Electrode ◽  
Functional Theory ◽  
Normal Hydrogen Electrode ◽  
Normal Hydrogen

We demonstrate the redox potential calculations relative to the normal hydrogen electrode (NHE) in non-aqueous solution by density functional theory based molecular dynamics (DFT-MD) simulation.

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.

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