Density functional theory and tight-binding quantum chemical molecular dynamics calculations on Ce1–xCuxO2–δ catalyst and the adsorptions of CH3OH and CH3O on Ce1–xCuxO2–δ

2004 ◽  
Vol 384 (1-3) ◽  
pp. 30-34 ◽  
Author(s):  
Yi Luo ◽  
Yuki Ito ◽  
Huifeng Zhong ◽  
Akira Endou ◽  
Momoji Kubo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Tight Binding ◽  
Functional Theory ◽  
Molecular Dynamics Calculations ◽  
Quantum Chemical 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.

scholarly journals Getting excited: challenges in quantum-classical studies of excitons in polymeric systems

2016 ◽  
Vol 18 (44) ◽  
pp. 30297-30304 ◽  
Author(s):  
Behnaz Bagheri ◽  
Björn Baumeier ◽  
Mikko Karttunen
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Quantum Chemical ◽  
Density Functional ◽  
Phenylene Ethynylene ◽  
Many Body ◽  
Functional Theory ◽  
Polymeric Systems ◽  
The Density Functional Theory ◽  
Classical Studies

A combination of classical molecular dynamics (MM/MD) and quantum chemical calculations based on the density functional theory (DFT) and many-body Green's functions theory (GW-BSE) was performed to describe the conformational and optical properties of diphenylethyne (DPE), methylated-DPE and poly para phenylene ethynylene (PPE).

Quantum chemical and molecular dynamics modelling of hydroxylated polybrominated diphenyl ethers

2017 ◽  
Vol 19 (41) ◽  
pp. 28263-28274 ◽  
Author(s):  
Inna Ermilova ◽  
Samuel Stenberg ◽  
Alexander P. Lyubartsev
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Physicochemical Properties ◽  
Polybrominated Diphenyl Ethers ◽  
Quantum Chemical ◽  
Density Functional ◽  
Functional Theory ◽  
Diphenyl Ethers ◽  
Dynamics Modelling ◽  
Dynamics Simulations

A series of 19 hydroxylated polybrominated diphenyl ethers (OH-PBDEs) have been studied using density functional theory (DFT) and molecular dynamics simulations with the purpose of investigating eventual correlations between their physicochemical properties and toxic action.

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