Density Functional Theory 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 673 Downloads 1,779 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 441 Downloads 1,472 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 444 Downloads 1,799 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 396 Downloads 2,010 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 445 Downloads 2,138 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 285 Downloads 1,316 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 175 Downloads 894 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 271 Downloads 1,019 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 385 Downloads 1,808 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 207 Downloads 780 Views Citations
Geometry Optimization, Quantum Chemical Analysis, Visual Study of Weak Interactions, and the Antifungal Activity Studies of Some Metal (II) Complexes of 1,4-Benzodioxane-6-Carbaldehyde Thiosemicarbazone by Molecular Docking (Articles)

Roland B. Enongene, Gwendoline M. Toh-Boyo, Bridget N. Ndosiri, Emmanuel N. Nfor, Offiong E. Ofiong, Hitler Louis

Computational Chemistry Vol.13 No.4, August 29, 2025

DOI: 10.4236/cc.2025.134004 94 Downloads 488 Views Citations
First-Principles Study on the Electronic and Optical Properties of Al- and F-Doped ZnO (Articles)

Xiangjiang Xiao, Jinfu Wang, Decong Li, Kunyong Kang, Hanming Zhu

Journal of Materials Science and Chemical Engineering Vol.13 No.11, November 6, 2025

DOI: 10.4236/msce.2025.1311001 45 Downloads 327 Views Citations
First-Principles Study on the Electronic and Optical Properties of Al/F Co-Doped ZnO (Articles)

Xiangjiang Xiao, Jinfu Wang, Decong Li, Kunyong Kang, Hanming Zhu

Journal of Materials Science and Chemical Engineering Vol.13 No.12, December 18, 2025

DOI: 10.4236/msce.2025.1312004 37 Downloads 275 Views Citations
Riemann Hypothesis, Catholic Information and Potential of Events with New Techniques for Financial and Other Applications (Articles)

Prodromos Char. Papadopoulos

Advances in Pure Mathematics Vol.11 No.5, May 31, 2021

DOI: 10.4236/apm.2021.115036 363 Downloads 1,455 Views Citations
5-Dimensional Space-Time Mapping and Planck Quantum Gravity Theory (Articles)

Xiaolin Li

Journal of High Energy Physics, Gravitation and Cosmology Vol.11 No.2, April 10, 2025

DOI: 10.4236/jhepgc.2025.112027 85 Downloads 685 Views Citations
Quantum Mechanics of the Timeon Field: Algebraic and Symplectic Framework for Quantum Gravity (Articles)

George Davey

Journal of Applied Mathematics and Physics Vol.14 No.4, April 22, 2026

DOI: 10.4236/jamp.2026.144073 14 Downloads 153 Views Citations
Rigidity in Subclasses of Transitive and Mixing Systems (Articles)

Dawoud Ahmadi Dastjerdi, Maliheh Dabbaghian Amiri

Advances in Pure Mathematics Vol.2 No.6, November 29, 2012

DOI: 10.4236/apm.2012.26066 3,663 Downloads 6,351 Views Citations
Novel Mixture of Materials Produces Bone- and Soft Tissue-Like Imaging Density (Articles)

Saddig D. Jastaniah

Open Journal of Biophysics Vol.6 No.4, September 1, 2016

DOI: 10.4236/ojbiphy.2016.64010 1,810 Downloads 2,866 Views Citations
Rational Cost Estimation of Dedicated Software Systems (Articles)

Beata Czarnacka-Chrobot

Journal of Software Engineering and Applications Vol.5 No.4, April 23, 2012

DOI: 10.4236/jsea.2012.54031 3,599 Downloads 6,687 Views Citations
Job Scheduling Using Coupling in Grid (Articles)

Avula Anitha

Journal of Computer and Communications Vol.3 No.10, October 14, 2015

DOI: 10.4236/jcc.2015.310001 2,306 Downloads 3,335 Views Citations

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