Theoretical studies on the mechanical and electronic properties of 2D and 3D structures of Beryllium-Oxide graphene and graphene nanobud

2019 ◽  
Vol 476 ◽  
pp. 36-48 ◽  
Author(s):  
A. Hamed Mashhadzadeh ◽  
M. Ghorbanzadeh Ahangari ◽  
A. Dadrasi ◽  
M. Fathalian
Keyword(s):  
Electronic Properties ◽  
Beryllium Oxide ◽  
Theoretical Studies ◽  
3D Structures ◽  
2D And 3D

Theoretical Studies of Structural, Energetic, and Electronic Properties of Clusters

2008 ◽  
Vol 222 (2-3) ◽  
pp. 387-405 ◽  
Author(s):  
Michael Springborg ◽  
Yi Dong ◽  
Valeri G. Grigoryan ◽  
Violina Tevekeliyska ◽  
Denitsa Alamanova ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Theoretical Studies

Ecotoxicity prediction by adaptive fuzzy partitioning: comparing descriptors computed on 2D and 3D structures

2006 ◽  
Vol 17 (2) ◽  
pp. 225-251 ◽  
Author(s):  
N. Piclin ◽  
M. Pintore ◽  
C. Wechman ◽  
A. Roncaglioni ◽  
E. Benfenati ◽  
...  
Keyword(s):  
3D Structures ◽  
Adaptive Fuzzy ◽  
Fuzzy Partitioning ◽  
2D And 3D

scholarly journals On the structural stability and optical properties of germanium-based schwarzites: a density functional theory investigation

2020 ◽  
Vol 22 (28) ◽  
pp. 16286-16293
Author(s):  
Raphael M. Tromer ◽  
Levi C. Felix ◽  
Cristiano F. Woellner ◽  
Douglas S. Galvao
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Functional Theory ◽  
3D Structures ◽  
Carbon Allotropes ◽  
2D And 3D

Since graphene was synthesized the interest in building new 2D and 3D structures based on carbon allotropes has been growing every day.

The sp2 character of new two-dimensional AsB with tunable electronic properties predicted by theoretical studies

2019 ◽  
Vol 21 (37) ◽  
pp. 20981-20987
Author(s):  
Jie Zhang ◽  
Huijun Liu ◽  
Yun Gao ◽  
Xiaohong Xia ◽  
Zhongbing Huang
Keyword(s):  
Electronic Material ◽  
Electronic Properties ◽  
Layer Thickness ◽  
Single Layer ◽  
Theoretical Studies ◽  
Two Dimensional ◽  
Direct Bandgap ◽  
Stacking Order ◽  
Orbital Hybridization

We identify a semiconducting 2D electronic material, single-layer AsB, which has a suitable direct bandgap of 1.18 eV. Its frontiers state is sp2 orbital hybridization, which can be effectively tuned by layer thickness, stacking order and strain.

RiboVision suite for visualization and analysis of ribosomes

2014 ◽  
Vol 169 ◽  
pp. 195-207 ◽  
Author(s):  
Chad R. Bernier ◽  
Anton S. Petrov ◽  
Chris C. Waterbury ◽  
James Jett ◽  
Fengbo Li ◽  
...  
Keyword(s):  
Molecular Interactions ◽  
Ribosomal Proteins ◽  
Secondary Structures ◽  
Macromolecular Complex ◽  
Analysis Tool ◽  
Complex Data ◽  
Helical Structures ◽  
Haloarcula Marismortui ◽  
3D Structures ◽  
2D And 3D

RiboVision is a visualization and analysis tool for the simultaneous display of multiple layers of diverse information on primary (1D), secondary (2D), and three-dimensional (3D) structures of ribosomes. The ribosome is a macromolecular complex containing ribosomal RNA and ribosomal proteins and is a key component of life responsible for the synthesis of proteins in all living organisms. RiboVision is intended for rapid retrieval, analysis, filtering, and display of a variety of ribosomal data. Preloaded information includes 1D, 2D, and 3D structures augmented by base-pairing, base-stacking, and other molecular interactions. RiboVision is preloaded with rRNA secondary structures, rRNA domains and helical structures, phylogeny, crystallographic thermal factors,etc.RiboVision contains structures of ribosomal proteins and a database of their molecular interactions with rRNA. RiboVision contains preloaded structures and data for two bacterial ribosomes (Thermus thermophilusandEscherichia coli), one archaeal ribosome (Haloarcula marismortui), and three eukaryotic ribosomes (Saccharomyces cerevisiae,Drosophila melanogaster, andHomo sapiens). RiboVision revealed several major discrepancies between the 2D and 3D structures of the rRNAs of the small and large subunits (SSU and LSU). Revised structures mapped with a variety of data are available in RiboVision as well as in a public gallery (http://apollo.chemistry.gatech.edu/RibosomeGallery). RiboVision is designed to allow users to distill complex data quickly and to easily generate publication-quality images of data mapped onto secondary structures. Users can readily import and analyze their own data in the context of other work. This package allows users to import and map data from CSV files directly onto 1D, 2D, and 3D levels of structure. RiboVision has features in rough analogy with web-based map services capable of seamlessly switching the type of data displayed and the resolution or magnification of the display. RiboVision is available at http://apollo.chemistry.gatech.edu/RiboVision.

Theoretical studies of the optical and electronic properties of V, Nb, and Ta

1978 ◽  
Vol 18 (10) ◽  
pp. 5438-5448 ◽  
Author(s):  
J. F. Alward ◽  
C. Y. Fong ◽  
C. Guha Sridhar
Keyword(s):  
Electronic Properties ◽  
Theoretical Studies ◽  
Optical And Electronic Properties
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