Search Results - "density function theory"

Synthesis, Characterization, and Investigation the Inhibitory Impact of Thiosemicarbazide Derivative toward the Corrosion of Mild Steel in Acidic Media by Nafeesa J. Kadhim, Muna Sarhan Sando, Farah Saadoon Jaafar, Iman M .M. Hasan

Subjects: “…Adsorption, Corrosion mild steel, Density function theory, Schiff base, Thiosemicarbazide…”
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Unraveling Reduction Mechanisms from Np(Ⅵ) to Np(Ⅴ) by Acetaldoxime by LI Xiaobo1, 2, ZHANG Meng1, , WU Qunyan2, , SHI Weiqun2

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The Effect of Photoisomerization on the Antioxidant Properties of Sinapic Acid and Methyl Sinapate in Different Solvents: A DFT/TD-DFT Study by Lei Wang, Chaofan Sun, Lingling Wang

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Structure–Function Relationship of Novel Tetrakis (Mercapto-Terphenyl)Benzene Cobalt (II) Phthalocyanines: Synthesis and Computational Evaluation by Sevil Sener, Nursel Acar-Selcuki

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APPLYING THE GENETIC ALGORITHM AND QUANTUM CHEMICAL CALCULATIONS TO STUDY THE STRUCTURE OF THE Sc2B6 CLUSTER AND ITS CO ADSORPTION by Minh Thao Nguyen, Tho Thanh Bui, Trung Cang Phan, Sy Linh Ho

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Enhancing hydrogen evolution reaction using transition metal atoms on 6,6,12-graphyne: A DFT study by Motaghi Fatemeh, Mohammadi-Manesh Hossein

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Cluster：Theoretical Study on the Paramagnetic Properties of Cluster CrPS4 by LIU Li′e, FANG Zhigang, HOU Qianqian, L Mengna, ZHENG Xinxi, WANG Qian

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Structural, optoelectronic, mechanical and thermodynamic properties of AgMgX3(X= Cl, Br): A first principles study by Md Ashikur Rahman, Md Jobayer Hassan, Jerin Haider, Md Meskat Ali, Md Mahmudul Hasan, Md Alamgir Badsha

Subjects: “…Density functional theory…”
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A three-ranged Gogny-HFB nuclear mass model suited for astrophysical applications by L. Batail, S. Goriely, S. Péru, S. Hilaire, D. Davesne, A. Pastore

Subjects: “…Nuclear density functional theory…”
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Electronic properties of quasi two-dimensional transition metals chalcogenides with low-dimensional magnetism by M. S. Baranava, P. A. Praskurava

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Synthesis, Characterization and Anticancer Activity of some Metal Complexes of New Ligand Derived from 4-Methylbenzohydrazide with Computational Studies by Enass J. Waheed

Subjects: “…Density functional theory , 2-hydroxy-3-methoxybenzaldehyde, Molecular docking…”
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Enhanced Degradation of Phenol in Aqueous Solution via Persulfate Activation by Sulfur-Doped Biochar: Insights into Catalytic Mechanisms and Structural Properties by Guanyu Wang, Lihong Kou, Chenghao Li, Bing Xu, Yuanfeng Wu

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Investigating the Molecular Interactions of Thymol and Menthol as Green Solvents Using Density Functional Theory Methods by Mehdi Hammar, Nasséra Benbrahim, Amina Negadi

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Mechanosynthesis of a Structurally Characterized, Well‐Defined Graphitic Phosphorus‐Linked Carbon Nitride (g‐PCN) with Water Splitting Activity by Blaine G. Fiss, Georgia Douglas, Michael Ferguson, Jorge Becerra, Jesus Valdez, Trong‐On Do, Tomislav Friščić, Audrey Moores

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Towards an understanding of the interaction of 4d elements in nickel using density functional theory by Martin Bäker

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Molecularly Imprinted Polymer-Supported Ceramic Catalysts for Environmental Applications: A Comprehensive Review by Mateus Aquino Gonçalves, Felipe de Almeida la Porta, Adilson Candido da Silva, Teodorico Castro Ramalho, Sérgio Francisco de Aquino

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Photo Degradation of Solochrom Violet Dye by ZnO: Experimental and Theoretical Study by Ameera Hassan Hamed, Zahraa A. Mahmmood, Ennas Abdul Hussein, Mustafa M. Kadhim

Subjects: “…Density Functional Theory, Experimental, Photodegradation, Solochrom Violet Dye, Zinc Oxide.…”
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SYNTHESIS AND PROPERTIES COMPARISON OF MESO-ARYLPORPHYRINS METAL COMPLEXES AS POTENTIAL DYES FOR SOLAR CELLS by A. V. Ezhov, F. Yu. Vyalba, K. A. Zhdanova, A. F. Mironov, K. Yu. Zhizhin, N. A. Bragina

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Towards construction of microscopic model for smart coating of a solid surface by Orest Pizio

Subjects: “…density functional theory…”
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Quantum chemical study on the interaction of arginine with silica surface by A. A. Kravchenko, E. M. Demianenko, A. G. Grebenyuk, M. I. Terets, M. G. Portna, V. V. Lobanov

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