Correct Applications of DFT - Articles - Scientific Research Publishing

DFT Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series (Articles)

Bibata Konate, Sopi Thomas Affi, Nahossé Ziao

Computational Chemistry Vol.9 No.1，December 4, 2020

DOI: 10.4236/cc.2021.91001 508 Downloads 1,287 Views Citations
Comparative Studies of Some Novel Cu(II) Polymeric Complexes Derived from Cyanoacetylhydrazine (CAH; L). The Role of Solvents Used on the Structure and Geometry of the Isolated Cu²⁺ Complexes (Articles)

Mohsen M. Mostafa

Open Journal of Inorganic Chemistry Vol.11 No.4，October 20, 2021

DOI: 10.4236/ojic.2021.114008 315 Downloads 1,047 Views Citations
DFT Study of Se-Doped Nanocones as Highly Efficient Hydrogen Storage Carrier (Articles)

Ahlam Abdulmonem Ahmed EL-Barbary, Mohammed Ahmed Alkhateeb

Graphene Vol.10 No.4，November 12, 2021

DOI: 10.4236/graphene.2021.104004 329 Downloads 1,307 Views Citations
Corrosion Inhibition Studies of Benzoxazole Derivates for N80 Steel in 1 M HCl Solution: Synthesis, Experimental, and DTF Studies (Articles)

Dongqiu Yang, Xiaojun Feng, Ning Yan, Yanqun Wang, Lilin Lu, Ping Mei, Wu Chen, Lu Lai

Open Journal of Yangtze Oil and Gas Vol.7 No.2，March 1, 2022

DOI: 10.4236/ojogas.2022.72007 331 Downloads 1,597 Views Citations
Vibrational, Electronic and Structural Study of Sprayed ZnO Thin Film Based on the IR-Raman Spectra and DFT Calculations (Articles)

Bechir Ouni, Tarek Larbi, Mosbah Amlouk

Crystal Structure Theory and Applications Vol.11 No.2，May 31, 2022

DOI: 10.4236/csta.2022.112002 312 Downloads 1,399 Views Citations
NBO Analysis by ONIOM and DFT (B3LYP) Calculations of Intramolecular and Intermolecular Interactions of Artemisinin, Quinine and Thirteen Manzamenones with H₂O or Alanine (Articles)

Atse Adepo Jacques, Kone Soleymane, Diomande Sékou, Et Bamba El-Hadji Sawaliho

Journal of Materials Science and Chemical Engineering Vol.10 No.10，October 31, 2022

DOI: 10.4236/msce.2022.1010006 187 Downloads 766 Views Citations
Detailed Quantum Mechanical QSAR Analysis of Certain Aminopyrimidoisoquinolinequinones with Anticancer Activity (Articles)

Mukhtaar Qaaed S. Sultan, Mohamed Osman El-Faki, Inas Osman Khojali Mohammed

Computational Chemistry Vol.11 No.1，January 20, 2023

DOI: 10.4236/cc.2023.111002 127 Downloads 616 Views Citations
Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties (Articles)

Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

Computational Molecular Bioscience Vol.13 No.3，September 13, 2023

DOI: 10.4236/cmb.2023.133003 150 Downloads 591 Views Citations
DFT-Based Chemical Reactivity Descriptors, Pharmacokinetics and Molecular Docking Studies of Thymidine Derivatives (Articles)

Mohammad Ahad Hossain, Shahin Sultana, Mohammad Mazherul Islam, Sonia Akhter, Faria Nur, Fatima Majabin, Kantom Islam, Kazi Jawad Hossain, Yasuhiro Ozeki, Sarkar M. A. Kawsar

Computational Chemistry Vol.11 No.4，October 31, 2023

DOI: 10.4236/cc.2023.114006 289 Downloads 1,056 Views Citations
Structural, Electronic and Optical Properties of Sc_xAl_1-xN alloys within DFT Calculations (Articles)

Asma Said, Yasmina Oussaifi, Moncef Said

Journal of Applied Mathematics and Physics Vol.12 No.2，February 29, 2024

DOI: 10.4236/jamp.2024.122038 188 Downloads 753 Views Citations
First-Principles Investigation of Charge Transfer Mechanism of B-Doped 3C-SiC Semiconductor Material (Articles)

Abdullahi Alkali Dauda, Muhammad Yusuf Onimisi, Adeyemi Joshua Owolabi, Hammed Adeneyi Lawal, Hassan Muhammad Gambo, Bashir Mohammed Aliyu, Surajo Bala, Muhammad Lamido Madugu, Muhammad Abdurrahman Nainna, Johnson Akinade Bamikole

World Journal of Condensed Matter Physics Vol.14 No.2，May 28, 2024

DOI: 10.4236/wjcmp.2024.142004 118 Downloads 363 Views Citations
The Loading Curve of Spherical Indentions Is Not a Parabola and Flat Punch Is Linear (Articles)

Gerd Kaupp

Advances in Materials Physics and Chemistry Vol.9 No.8，August 30, 2019

DOI: 10.4236/ampc.2019.98012 624 Downloads 1,714 Views Citations
Past Study of Enclitics in Indo-European and Egyptian: Some Biobibliographical Detail (As Supplement to “Neutral Tone in Chinese”) (Articles)

Leo Depuydt

Open Journal of Modern Linguistics Vol.12 No.6，December 22, 2022

DOI: 10.4236/ojml.2022.126054 101 Downloads 496 Views Citations
Rokcall score versus forrest classification in endoscopic management of bleeding peptic ulcer (Articles)

Heba Sayed Assal, Ashraf Elsherbiny, Hanan M. M. Badawy, Ehab Hassan Nashaat, Hesham al Shabrawi

Health Vol.2 No.6，June 30, 2010

DOI: 10.4236/health.2010.26096 8,911 Downloads 20,969 Views Citations
Development of Aluminium Based Hybrid Metal Matrix Composites for Heavy Duty Applications (Articles)

M. Asif, K. Chandra, P.S. Misra

J. of Minerals and Materials Characterization and Eng. Vol.10 No.14，November 25, 2011

DOI: 10.4236/jmmce.2011.1014105 10,286 Downloads 17,489 Views Citations
A Space Unrestricted Multi-Robot Combat Internet of Things System (Articles)

Omar Said, Mehedi Masud

Advances in Internet of Things Vol.2 No.3，July 26, 2012

DOI: 10.4236/ait.2012.23007 7,334 Downloads 13,681 Views Citations
Nanoparticle Electromagnetic Properties for Sensing Applications (Articles)

Luigi La Spada, Renato Iovine, Lucio Vegni

Advances in Nanoparticles Vol.1 No.2，August 20, 2012

DOI: 10.4236/anp.2012.12002 7,271 Downloads 16,950 Views Citations
Understanding Requirement Engineering for Context-Aware Service-Based Applications (Articles)

Seyed Hossein Siadat, Minseok Song

Journal of Software Engineering and Applications Vol.5 No.8，August 28, 2012

DOI: 10.4236/jsea.2012.58062 4,121 Downloads 7,257 Views Citations
Meta to the Rescue—Augmented Metamodels for Better Deployment of Pre-Packaged Applications (Articles)

Joseph Gil, Elad Fein, Natalia Razinkov

Journal of Software Engineering and Applications Vol.5 No.8，August 28, 2012

DOI: 10.4236/jsea.2012.58067 4,632 Downloads 6,577 Views Citations
P2P Business Applications: Future and Directions (Articles)

Pankaj Pankaj, Micki Hyde, James A. Rodger

Communications and Network Vol.4 No.3，August 31, 2012

DOI: 10.4236/cn.2012.43029 7,826 Downloads 12,676 Views Citations

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