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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
2,216
Downloads
4,248
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
1,318
Downloads
2,971
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
499
Downloads
1,806
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
2,291
Downloads
5,353
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
1,564
Downloads
2,562
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
1,239
Downloads
2,621
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
1,034
Downloads
1,613
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
1,275
Downloads
2,623
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
911
Downloads
2,050
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
5,978
Downloads
9,034
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
4,108
Downloads
6,557
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
546
Downloads
1,631
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
7,576
Downloads
14,637
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
4,501
Downloads
6,978
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
5,798
Downloads
7,682
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
2,359
Downloads
3,373
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
1,843
Downloads
2,808
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
4,767
Downloads
6,378
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
962
Downloads
2,595
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
820
Downloads
1,851
Views
Citations
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