scholarly journals Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2

2016 ◽  
Vol 18 (29) ◽  
pp. 19902-19917 ◽  
Author(s):  
Wenxuan Li ◽  
Konstantinos Kotsis ◽  
Sergei Manzhos
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Tight Binding ◽  
Anatase Tio2 ◽  
Binding Study ◽  
Cell Penetrating Peptide ◽  
Functional Theory ◽  
Cell Penetrating

A comparative DFT-DFTB study of geometries and electronic structures of arginine, arginine dipeptide, and arginine-rich cell penetrating peptide TAT on the surface of TiO2.

Defects in crystalline PVDF: a density functional theory-density functional tight binding study

2017 ◽  
Vol 19 (11) ◽  
pp. 7560-7567 ◽  
Author(s):  
Saeid Arabnejad ◽  
Koichi Yamashita ◽  
Sergei Manzhos
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Polyvinylidene Fluoride ◽  
Density Functional ◽  
Tight Binding ◽  
Binding Study ◽  
Vibrational Properties ◽  
Functional Theory ◽  
Crystalline Phases ◽  
Different Types

We present a comparative density functional theory (DFT) and density functional tight binding (DFTB) study of structures, energetics, vibrational properties as well as electronic structures of the four crystalline phases of polyvinylidene fluoride (PVDF) with different types of defects.

scholarly journals Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C20 Fullerenes

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1281
Author(s):  
Zikri Altun ◽  
Erdi Ata Bleda ◽  
Carl Trindle
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Coordination Number ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Atoms ◽  
Tetragonal Pyramidal ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An atom trapped in a crystal vacancy, a metal cage, or a fullerene might have many immediate neighbors. Then, the familiar concept of valency or even coordination number seems inadequate to describe the environment of that atom. This difficulty in terminology is illustrated here by four systems: H atoms in tetragonal-pyramidal rhodium cages, H atom in an octahedral cobalt cage, H atom in a MgO octahedral hole, and metal atoms in C20 fullerenes. Density functional theory defines structure and energetics for the systems. Interactions of the atom with its container are characterized by the quantum theory of atoms in molecules (QTAIM) and the theory of non-covalent interactions (NCI). We establish that H atoms in H2Rh13(CO)243− trianion cannot be considered pentavalent, H atom in HCo6(CO)151− anion cannot be considered hexavalent, and H atom in MgO cannot be considered hexavalent. Instead, one should consider the H atom to be set in an environmental field defined by its 5, 6, and 6 neighbors; with interactions described by QTAIM. This point is further illustrated by the electronic structures and QTAIM parameters of M@C20, M=Ca to Zn. The analysis describes the systematic deformation and restoration of the symmetric fullerene in that series.

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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