DFT Method - Articles - Scientific Research Publishing

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 2,440 Downloads 5,055 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 1,512 Downloads 3,567 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 753 Downloads 2,599 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 2,707 Downloads 6,982 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 1,775 Downloads 3,186 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 1,454 Downloads 3,323 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 1,214 Downloads 2,075 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 1,523 Downloads 3,292 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 1,117 Downloads 2,747 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 6,409 Downloads 9,672 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 4,562 Downloads 7,405 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 834 Downloads 2,439 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 7,935 Downloads 14,882 Views Citations
Ab-Initio Structural Study of SrMoO₃ Perovskite (Articles)

Avinash Daga, Smita Sharma

Journal of Modern Physics Vol.3 No.12, December 21, 2012

DOI: 10.4236/jmp.2012.312238 4,785 Downloads 7,552 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

Journal of Surface Engineered Materials and Advanced Technology Vol.4 No.2, April 18, 2014

DOI: 10.4236/jsemat.2014.42010 6,078 Downloads 8,214 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 2,563 Downloads 3,812 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 1,997 Downloads 3,320 Views Citations
Adsorption of CO, CO₂, NO and NO₂ on Boron Nitride Nanotubes: DFT Study (Articles)

A. A. El-Barbary, Kh. M. Eid, M. A. Kamel, H. O. Taha, G. H. Ismail

Journal of Surface Engineered Materials and Advanced Technology Vol.5 No.3, July 8, 2015

DOI: 10.4236/jsemat.2015.53017 5,069 Downloads 6,995 Views Citations
A Generation Method of Dithering Signal Based on DFT (Articles)

Changqing Ye, Xingzhong Xiong

International Journal of Communications, Network and System Sciences Vol.10 No.8B, August 14, 2017

DOI: 10.4236/ijcns.2017.108B032 1,193 Downloads 3,280 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 1,004 Downloads 2,459 Views Citations

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