DFT Calculations - Articles - Scientific Research Publishing

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 847 Downloads 2,190 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 810 Downloads 1,639 Views Citations
DFT Study, Linear and Nonlinear Multiple Regression in the Prediction of HDAC7 Inhibitory Activities on a Series of Hydroxamic Acids (Articles)

Doh Soro, Lynda Ekou, Bafétigué Ouattara, Mamadou Guy-Richard Kone, Tchirioua Ekou, Nahossé Ziao

Computational Molecular Bioscience Vol.9 No.3，September 2, 2019

DOI: 10.4236/cmb.2019.93006 725 Downloads 1,701 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 604 Downloads 1,648 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 635 Downloads 2,047 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 509 Downloads 1,290 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 330 Downloads 1,313 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 332 Downloads 1,604 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 1,404 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 188 Downloads 769 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 620 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 594 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 291 Downloads 1,068 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 758 Views Citations
Modified atomic orbital theory applied to the calculation of high-lying ₂(K,T)_n^±1,3P° rydberg series of he-like ions (Articles)

Ibrahima Sakho

Natural Science Vol.4 No.1，December 31, 2011

DOI: 10.4236/ns.2012.41011 4,584 Downloads 7,724 Views Citations
In silico Study on Sulfated and Non-Sulfated Carbohydrate Chains from Proteoglycans in Cnidaria and Interaction with Collagen (Articles)

Thomas Eckert, Sabine Stötzel, Monika Burg-Roderfeld, Judith Sewing, Thomas Lütteke, Nikolay E. Nifantiev, Johannes F. G. Vliegenthart, Hans-Christian Siebert

Open Journal of Physical Chemistry Vol.2 No.2，May 22, 2012

DOI: 10.4236/ojpc.2012.22017 4,779 Downloads 8,957 Views Citations
Melting of Argon Cluster: Dependence of Caloric Curves on MD Simulation Parameters (Articles)

Mohamed Tabti, Adil Eddahbi, Said Ouaskit, Lahcen Elarroum

World Journal of Condensed Matter Physics Vol.2 No.3，August 31, 2012

DOI: 10.4236/wjcmp.2012.23023 3,879 Downloads 6,984 Views Citations
An Adjusted Model for Simple 1,2-Dyotropic Reactions. Ab Initio MO and VB Considerations (Articles)

Henk M. Buck

Open Journal of Physical Chemistry Vol.3 No.3，August 6, 2013

DOI: 10.4236/ojpc.2013.33015 3,135 Downloads 5,703 Views Citations
Construction of Periodic Solutions of One Class Nonautonomous Systems of Differential Equations (Articles)

Alexander N. Pchelintsev

Journal of Applied Mathematics and Physics Vol.1 No.3，August 23, 2013

DOI: 10.4236/jamp.2013.13001 3,849 Downloads 8,320 Views Citations

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