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Understanding the Relativistic Generalization of Density Functional Theory (DFT) and Completing It in Practice
(Articles)
Diola Bagayoko
Journal of Modern Physics
Vol.7 No.9
,May 26, 2016
DOI:
10.4236/jmp.2016.79083
2,223
Downloads
4,171
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory Research
Quantitative Structure Anti-Cancer Activity Relationship (QSAR) of a Series of Ruthenium Complex Azopyridine by the Density Functional Theory (DFT) Method
(Articles)
Kouakou Nobel N’guessan
,
Mamadou Guy-Richard Koné
,
Kafoumba Bamba
,
Ouattara Wawohinlin Patrice
,
Nahossé Ziao
Computational Molecular Bioscience
Vol.7 No.2
,June 29, 2017
DOI:
10.4236/cmb.2017.72002
1,319
Downloads
2,843
Views
Citations
Anticancer Activities and QSAR Study of Novel Agents with a Chemical Profile of Benzimidazolyl-Retrochalcone
(Articles)
Ouattara Mahama
,
Koné Aboudramane
,
Koné Soleymane
,
Collet Sylvain
,
Diomandé Sekou
,
Sissouma Drissa
Open Journal of Medicinal Chemistry
Vol.10 No.3
,August 17, 2020
DOI:
10.4236/ojmc.2020.103006
507
Downloads
1,687
Views
Citations
The Effects of Oxidation States, Spin States and Solvents on Molecular Structure, Stability and Spectroscopic Properties of Fe-Catechol Complexes: A Theoretical Study
(Articles)
Mohammad A. Matin
,
Mazharul M. Islam
,
Thomas Bredow
,
Mohammed Abdul Aziz
Advances in Chemical Engineering and Science
Vol.7 No.2
,March 7, 2017
DOI:
10.4236/aces.2017.72011
2,312
Downloads
5,202
Views
Citations
Ab-Initio
Computations of Electronic, Transport, and Structural Properties of
zinc-blende
Beryllium Selenide (
zb
-BeSe)
(Articles)
Richard Inakpenu
,
Cheick Bamba
,
Ifeanyi H. Nwigboji
,
Lashounda Franklin
,
Yuriy Malozovsky
,
Guang-Lin Zhao
,
Diola Bagayoko
Journal of Modern Physics
Vol.8 No.4
,March 20, 2017
DOI:
10.4236/jmp.2017.84037
1,568
Downloads
2,490
Views
Citations
This article belongs to the Special Issue on
Density Functional Theory
Predictions of Electronic, Transport, and Structural Properties of Magnesium Sulfide (MgS) in the Rocksalt Structure
(Articles)
Uttam Bhandari
,
Cheick Oumar Bamba
,
Yuriy Malozovsky
,
La Shounda Franklin
,
Diola Bagayoko
Journal of Modern Physics
Vol.9 No.9
,August 8, 2018
DOI:
10.4236/jmp.2018.99111
1,255
Downloads
2,444
Views
Citations
Designing Sensors Using Nano-Junctions
(Articles)
Vijay K. Lamba
,
O. P. Garg
Journal of Applied Mathematics and Physics
Vol.4 No.12
,December 29, 2016
DOI:
10.4236/jamp.2016.412217
1,041
Downloads
1,563
Views
Citations
Structural and Spectral (IR, NMR and UV/Visible) Properties of Newly Designed Boronic Acid Derivatives Containing DO3A Sensitive to Uranyl Ion: A DFT and TD-DFT Study
(Articles)
Kübra Sarikavak
,
Fatma Sevin
Computational Chemistry
Vol.5 No.4
,October 16, 2017
DOI:
10.4236/cc.2017.54012
1,286
Downloads
2,487
Views
Citations
Quantum Chemical Studies of Some Hydrazone Derivatives
(Articles)
Mahougbe T. A. Kpota Houngue
,
Maurice N’bouke
,
Bardieu Atchade
,
Rodrigue Chabi Doco
,
Urbain A. Kuevi
,
Gaston A. Kpotin
,
Salomé D. S. Kpoviessi
,
Yacole G. S. Atohoun
,
Michael Badawi
,
Jean-Baptiste Mensah
Computational Chemistry
Vol.6 No.1
,February 28, 2018
DOI:
10.4236/cc.2018.61001
915
Downloads
1,984
Views
Citations
Theoretical Study of Dibenzothiophene Based Electron Transport Materials
(Articles)
Asanga B. Padmaperuma
Advances in Materials Physics and Chemistry
Vol.2 No.4
,December 31, 2012
DOI:
10.4236/ampc.2012.24033
5,991
Downloads
8,732
Views
Citations
DFT and TD-DFT Study of Bis[2-(5-Amino-[1,3,4]-Oxadiazol-2-yl) Phenol](Diaqua)M(II) Complexes [M = Cu, Ni and Zn]: Electronic Structures, Properties and Analyses
(Articles)
Nyiang Kennet Nkungli
,
Julius Numbonui Ghogomu
,
Ludovid Ngouo Nogheu
,
Shridhar Ramachandra Gadre
Computational Chemistry
Vol.3 No.3
,October 28, 2015
DOI:
10.4236/cc.2015.33005
4,123
Downloads
6,123
Views
Citations
Molecular Docking and Conceptual DFT-Based Study of Some Potential SARS-CoV-2 Inhibitors
(Articles)
Norma Flores-Holguín
,
Daniel Glossman-Mitnik
Computational Molecular Bioscience
Vol.10 No.4
,December 31, 2020
DOI:
10.4236/cmb.2020.104008
564
Downloads
1,451
Views
Citations
Structural and Electronic Properties of Impurities on Boron Nitride Nanotube
(Articles)
Gabrielle P. Soares
,
Silvete Guerini
Journal of Modern Physics
Vol.2 No.8
,August 12, 2011
DOI:
10.4236/jmp.2011.28102
7,604
Downloads
14,057
Views
Citations
Ab-Initio
Structural Study of SrMoO
3
Perovskite
(Articles)
Avinash Daga
,
Smita Sharma
Journal of Modern Physics
Vol.3 No.12
,December 21, 2012
DOI:
10.4236/jmp.2012.312238
4,511
Downloads
6,936
Views
Citations
Effect of Tubular Chiralities and Diameters of Single Carbon Nanotubes on Gas Sensing Behavior: A DFT Analysis
(Articles)
A. A. EL-Barbary
,
Kh. M. Eid
,
M. A. Kamel
,
H. M. Osman
,
G. H. G. H. Ismail
J. of Surface Engineered Materials and Advanced Technology
Vol.4 No.2
,April 18, 2014
DOI:
10.4236/jsemat.2014.42010
5,815
Downloads
7,519
Views
Citations
On DFT Molecular Simulation for Non-Adaptive Kernel Approximation
(Articles)
Maharavo Randrianarivony
Advances in Materials Physics and Chemistry
Vol.4 No.6
,June 18, 2014
DOI:
10.4236/ampc.2014.46013
2,362
Downloads
3,325
Views
Citations
Erratum to “On DFT Molecular Simulation for Non-Adaptive Kernel Approximation” [Advances in Materials Physics and Chemistry Vol. 4 No. 6 (June 2014) 105-115]
(Articles)
Maharavo Randrianarivony
Advances in Materials Physics and Chemistry
Vol.5 No.3
,March 6, 2015
DOI:
10.4236/ampc.2015.53012
1,849
Downloads
2,786
Views
Citations
Adsorption of CO, CO
2
, NO and NO
2
on Boron Nitride Nanotubes: DFT Study
(Articles)
A. A. El-Barbary
,
Kh. M. Eid
,
M. A. Kamel
,
H. O. Taha
,
G. H. Ismail
J. of Surface Engineered Materials and Advanced Technology
Vol.5 No.3
,July 8, 2015
DOI:
10.4236/jsemat.2015.53017
4,783
Downloads
6,173
Views
Citations
A Generation Method of Dithering Signal Based on DFT
(Articles)
Changqing Ye
,
Xingzhong Xiong
Int'l J. of Communications, Network and System Sciences
Vol.10 No.8B
,August 14, 2017
DOI:
10.4236/ijcns.2017.108B032
968
Downloads
2,452
Views
Citations
Thermal Decomposition of Diphenyl Tetroxane in Chlorobenzene Solution
(Articles)
Alexander G. Bordon
,
Andrea N. Pila
,
Mariela I. Profeta
,
María J. Jorge
,
Lilian C. Jorge
,
Jorge M. Romero
,
Nelly L. Jorge
International Journal of Organic Chemistry
Vol.9 No.1
,January 14, 2019
DOI:
10.4236/ijoc.2019.91001
828
Downloads
1,781
Views
Citations
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