FP-LMTO; DFT - Articles - Scientific Research Publishing

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 395 Downloads 2,008 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 2,135 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 1,807 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 663 Downloads 1,580 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 779 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 93 Downloads 487 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
A Theoretical Study of Tris-(o-benzoquinonediimine)-First-Row Divalent Transition Metal Complexes (Articles)

Mohammad Abdul Matin, Samiran Bhattacharjee, Anwar Hossain

Advances in Chemical Engineering and Science Vol.13 No.2, April 21, 2023

DOI: 10.4236/aces.2023.132013 303 Downloads 1,173 Views Citations
Authentication and Secret Message Transmission Technique Using Discrete Fourier Transformation (Articles)

Debnath BHATTACHARYYA, Jhuma DUTTA, Poulami DAS, Samir Kumar BANDYOPADHYAY, Tai-hoon KIM

International Journal of Communications, Network and System Sciences Vol.2 No.5, August 21, 2009

DOI: 10.4236/ijcns.2009.25040 5,748 Downloads 10,477 Views Citations
Investigation of the Optical Properties of CdBr₂ (Articles)

Hamdollah Salehi, Nastaran Asareh

Optics and Photonics Journal Vol.1 No.1, March 11, 2011

DOI: 10.4236/opj.2011.11001 5,485 Downloads 13,217 Views Citations
Silica Nano-Networks as Stretches on Segmented SU8 Rods for Sub-Wavelength Photonics (Articles)

Francois Doré, Bruno Bêche, Nolwenn Huby, F. Artzner, Lionel Camberlein, Etienne Gaviot

Optics and Photonics Journal Vol.1 No.1, March 11, 2011

DOI: 10.4236/opj.2011.11003 4,473 Downloads 9,445 Views Citations
First-Principles Study of the Optical Properties of SrHfO₃ (Articles)

Hamdollah Salehi, Hosein Tolabinejad

Optics and Photonics Journal Vol.1 No.2, June 29, 2011

DOI: 10.4236/opj.2011.12012 6,208 Downloads 12,597 Views Citations
First Principles Studies on the Electronic Structure and Band Structure of Paraelectric SrTiO₃ by Different Approximations (Articles)

H. Salehi

Journal of Modern Physics Vol.2 No.9, September 16, 2011

DOI: 10.4236/jmp.2011.29111 9,034 Downloads 17,204 Views Citations
Efficient Theoretical Screening of Solid Sorbents for CO₂ Capture Applications (Articles)

Yuhua Duan, David Luebke, Henry Henry Pennline

International Journal of Clean Coal and Energy Vol.1 No.1, February 28, 2012

DOI: 10.4236/ijcce.2012.11001 8,609 Downloads 20,489 Views Citations
Quantification of Inositol Hexa-Kis Phosphate in Environmental Samples (Articles)

Lynne P. Heighton, Merle Zimmerman, Clifford P. Rice, Eton E. Codling, John A. Tossell, Walter F. Schmidt

Open Journal of Soil Science Vol.2 No.1, March 28, 2012

DOI: 10.4236/ojss.2012.21009 5,077 Downloads 8,673 Views Citations

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