scholarly journals Ab Initio Computational Study of electronic structure of -O-C Bonding Formation on Chitosan Polymer-Part 1: Effects of NaOH

2019 ◽  
Vol 1217 ◽  
pp. 012054
Author(s):  
Shella V Yuliani ◽  
S N M Salimah ◽  
Dwi Hudiyanti ◽  
Marlyn Dian Laksitorini ◽  
Parsaoran Siahaan
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Computational Study ◽  
Polymer Part

scholarly journals Electronic structure of the para-dinitrobenzene radical anion: a combined 2D photoelectron imaging and computational study

2018 ◽  
Vol 20 (37) ◽  
pp. 24019-24026 ◽  
Author(s):  
Cate S. Anstöter ◽  
Thomas E. Gartmann ◽  
Laurence H. Stanley ◽  
Anastasia V. Bochenkova ◽  
Jan R. R. Verlet
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Radical Anion ◽  
Computational Study ◽  
Electron Attachment ◽  
Dissociative Electron Attachment ◽  
Photoelectron Imaging ◽  
High Level

2D photoelectron spectroscopy combined with high-level ab initio calculations provides insights into the dissociative electron attachment of para-dinitrobenzene.

Relation Between Local Structure, Electric Dipole and Charge Carrier Dynamics in DHICA Melanin, a Model for Biocompatible Semiconductors

2019 ◽  
Author(s):  
Micaela Matta ◽  
Alessandro Pezzella ◽  
Alessandro Troisi
Keyword(s):  
Electronic Structure ◽  
Degrees Of Freedom ◽  
Structural Model ◽  
Computational Study ◽  
Oxidative Polymerization ◽  
Radical Scavenging ◽  
Charge Carriers ◽  
Electronic Charge ◽  
Polymer Semiconductors ◽  
Synthetic Pigments

<div><div><div><p>Eumelanins are a family of natural and synthetic pigments obtained by oxidative polymerization of their natural precursors: 5,6 dihydroxyindole and its 2-carboxy derivative (DHICA). The simultaneous presence of ionic and electronic charge carriers makes these pigments promising materials for applications in bioelectronics. In this computational study we build a structural model of DHICA melanin considering the interplay between its many degrees of freedom, then we examine the electronic structure of representative oligomers. We find that a non-vanishing dipole along the polymer chain sets this system apart from conventional polymer semiconductors, determining its electronic structure, reactivity toward oxidation and localization of the charge carriers. Our work sheds light on previously unnoticed features of DHICA melanin that not only fit well with its radical scavenging and photoprotective properties, but open new perspectives towards understanding and tuning charge transport in this class of materials.<br></p></div></div></div>

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Ab initio calculation of the electronic structure of the [Co(CN)6]3− ion

1979 ◽  
Vol 60 (2) ◽  
pp. 257-260 ◽  
Author(s):  
Mitsuru Sano ◽  
Hideo Yamatera ◽  
Yasuyo Hatano
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Calculation
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