Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Ab initio computation of ground state electronic properties of RNA and DNA bases.
Date
1980
Author
Aktekin, Nevzat
Metadata
Show full item record
Item Usage Stats
63
views
0
downloads
Cite This
Subject Keywords
Nucleic acids.
,
Ribonucleic acid.
,
Deoxyribunucleic acid.
URI
https://hdl.handle.net/11511/11746
Collections
Graduate School of Natural and Applied Sciences, Thesis
Suggestions
OpenMETU
Core
Ab initio study of the adsorption and desorption of Se on the Si(001) surface
Cakmak, M; Srivastava, GP; Ellialtıoğlu, Süleyman Şinasi; Colakoglu, K (2002-06-01)
The adsorption and desorption of Se on the Si(0 0 1) surface are investigated, based upon the ab initio pseudopotential calculations. Following a recent experimental work, three different adsorption models have been studied: 1/2 NIL of Se on the Si-Si dimer with a bridge position within the (1 x 2) surface reconstruction, 1 ML of Se sitting above the topmost Si atoms in bridge absorption site within the (1 x 1) surface reconstruction, and 2 M L of Se half of which is embedded into the Si bulk near the surfa...
AB initio investigation of the nanotribological properties of the h-BN/h-BN and the h-BN/Au(111) interfaces
Baksi, Merve; Toffoli, Hande; Department of Physics (2019)
As the size of the systems reduces due to the advances in fabrication techniques, materials properties that apply at macroscopic scale start to lose their validity. As a reflection of this, friction at the atomic scale does not obey the macroscopic Da Vinci-Amontons’ description. Each interface that experiences losses due to friction therefore requires a separate examination. A particularly intensely studied class of materials from a nanotribological point of view is the two-dimensional networks. In addition...
AB initio investigation of the nanotribological properties of MoS2/Au(111) interface
Doğan Dağlum, Ümi; Toffoli, Hande; Department of Physics (2020)
Microscopic system is not obey classic friction concept due to atomic interaction and quantum effect in nano scale such as van der Waals forces etc. Therefore, each system display different friction behavior so they should studied one by one. Nanotribology which is sub-field of tribology studies friction at the two dimensional structure such as graphene, silicen and TMD's material using Density Functional Theory. Moreover, atomic force microscopy (AFM) and friction force microscopy (FFM) are used reveal fri...
Ab initio calculation of the LixCoO2 phase diagram
Van Der Ven, Anton; Aydınol, Mehmet Kadri; Ceder, Gerbrand (1998-01-01)
The electrochemical properties of the layered intercalation compound LiCoO2 used as a cathode in Li batteries have been investigated extensively in the past 15 years. Despite this research, little is known about the nature and thermodynamic driving forces for the phase transformations that occur as the Li concentration is varied. In this work, the phase diagram of LixCoO2 is calculated from first principles for x ranging from 0 to 1. Our calculations indicate that there is a tendency for Li ordering at x = ...
Ab Initio studies of pentacene on AG(111) surfaces
Demiroğlu, İlker; Danışman, Mehmet Fatih; Department of Chemistry (2010)
In this work pentacene adsorption on both flat and stepped Ag(111) surfaces were investigated by using Density Functional Theory within Projected Augmented Wave method. On the flat Ag(111) surface favorable adsorption site for a single pentacene molecule was determined to be the bridge site with an angle of 60◦ between pentacene molecular long axis and [011] lattice direction. Potential energy surface was found to be flat, especially along lattice directions. Diffusion and rotation barriers for pentacene on...
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
N. Aktekin, “Ab initio computation of ground state electronic properties of RNA and DNA bases.,” Ph.D. - Doctoral Program, Middle East Technical University, 1980.