Pyrazolopyrimidine Derivative; Corrosion Inhibitors; Adsorption; DFT Calculations; Fukui Function - Articles

DFT-Comparison of Anti-Cancer Effect of Ibuprofen Drug Anions and Breast Cancer Treatment by Ethanolic Solution of Nitrobenzaldehyde in Two Hours (Articles)

Anwar El-Shahawy

Computational Chemistry Vol.5 No.1, December 15, 2016

DOI: 10.4236/cc.2017.51002 1,867 Downloads 4,085 Views Citations
A Proposed Orthogonal Chirp Division Multiplexing (OCDM) Multicarrier Transceiver Based on the Discrete Fractional Cosine Transform (Articles)

Hani Attar, Ahmed Solyman

Journal of Computer and Communications Vol.5 No.2, February 24, 2017

DOI: 10.4236/jcc.2017.52005 1,790 Downloads 3,693 Views Citations
Theoretical Investigation of the Newly Designed Benzimidazole Based Metal Mediated DNA Base Couples with DFT Method (Articles)

Fatma Sevin, Mostafa Asghari Dilmani, Kübra Sarıkavak, Samira Farshbaf Jeddi

Computational Chemistry Vol.5 No.2, April 30, 2017

DOI: 10.4236/cc.2017.52007 1,597 Downloads 2,867 Views Citations
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 1,516 Downloads 3,576 Views Citations
Vibrational and Electronic Spectra of 2-Phenyl-2-Imidazoline: A Combined Experimental and Theoretical Study (Articles)

Yeddu Sushma Priya, Kokkiripati Ramachandra Rao, Pallavajhula Venkata Chalapathi, Adamilli Veeraiah

Journal of Modern Physics Vol.9 No.4, March 30, 2018

DOI: 10.4236/jmp.2018.94049 1,184 Downloads 3,076 Views Citations
This article belongs to the Special Issue on Advances in Density Functional Theory
Molecular Structure, Electronic Structure, Properties and Analyses of Five Azopyridine Ruthenium Complexes α-Cl, β-Cl, γ-Cl, δ-Cl and ε-Cl of RuCl₂(4,6-Dimethyl-Phenylazopyridine)₂ as Potential Cancer Drugs: DFT and TD-DFT Investigations (Articles)

Nobel Kouakou N’Guessan, Kafoumba Bamba, Ouattara Wawohinlin Patrice, Nahossé Ziao

Computational Chemistry Vol.6 No.3, July 4, 2018

DOI: 10.4236/cc.2018.63003 1,086 Downloads 3,095 Views Citations
Conceptual Density Functional Theory Study of the Chemical Reactivity Properties and Bioactivity Scores of the Leu-Enkephalin Opioid Peptide Neurotransmitter (Articles)

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

Computational Molecular Bioscience Vol.9 No.1, March 18, 2019

DOI: 10.4236/cmb.2019.91002 984 Downloads 2,689 Views Citations
Analysis of Iron, Scandium, Samarium, and Zinc in Commercial Fertilizers and the Chemistry behind the Stability of These Metals in the Fertilizers (Articles)

Md Sajjadur Rahman, Syed Mohammod Hossain, Mir Tamzid Rahman, Mahbub Kabir

Journal of Agricultural Chemistry and Environment Vol.8 No.3, August 16, 2019

DOI: 10.4236/jacen.2019.83013 961 Downloads 2,141 Views Citations
Computational Study of the Chemical Reactivity and Bioactivity Rates of Marine Peptides Hemiasterlin and Its A and B Derivatives Used in the Cancer Treatment through Conceptual Density Functional Theory (Articles)

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

Computational Molecular Bioscience Vol.9 No.4, November 25, 2019

DOI: 10.4236/cmb.2019.94008 738 Downloads 2,125 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 754 Downloads 2,613 Views Citations
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 675 Downloads 1,786 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 443 Downloads 1,477 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 446 Downloads 2,152 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 1,327 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 272 Downloads 1,028 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 386 Downloads 1,822 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 686 Downloads 1,616 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 96 Downloads 500 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 331 Views Citations

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