Synthesis, Characterization, Thermal Analysis, DFT, and Computational/Anti-Corrosion Studies for New Azo Metal Complexes by Hanadi Mahdi Jarallah, Safaa Hussein Ali

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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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Sulfasalazine as a Corrosion Inhibitor on Carbon Steel Metal Surfaces in Acidic Media Using the Hydrogen Evolution Method: Experimental and Theoretical Studies by Hadi Thamer Obaid, Muthanna Mahmood Mutar, Safaa Hussein Ali

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Quinoxaline as a corrosion inhibitor for copper in nitric acid: Kinetics, statistical, and theoretical investigations by Adiba A. Mahmmod, Anees A. Khadom, Abdul Amir H. Kadhum, A. Alamiery

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Synthesis, crystal structure, Hirshfeld surface analysis, density function theory calculations and photophysical properties of methyl 4′-[(4-bromobenzoyl)oxy]biphenyl-4-carboxylate... by Hanumaiah Anilkumar, Selvaraj Selvanandan, Metikurke Amruthesh Omkariah, Mahadevaiah Harish Kumar, Hosapalya Thimmaiah Srinivasa, Bandrehalli Siddagangaiah Palakshamurthy

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A Density Functional Theory (DFT) Investigation on the Impact of the Linker Length in Zinc Oxide-Based Metal-Organic-Frameworks for Hydrogen Adsorption by Golara Nikravesh, Ehsan Salehi, Masoud Mandooie

Subjects: “…density function theory…”
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Analysis of the Applicability of the Yukawa Model and Chapman–Enskog Approach for Heated Beryllium at Metallic Density Using Quantum Molecular Dynamics by Moldir Issanova, Nasriddin Djienbekov, Tlekkabul Ramazanov, Gaukhar Omiraliyeva, Sandugash Kodanova, Akmaral Kenzhebekova

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Hydrogenated Planar Aluminum Clusters: A Density Functional Theory Study by Changhong Yao, Meijiao Wang, Lianzhen Cao

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Density Functional Theory Calculations and Infrared Spectral Analysis of Lignin by Zhuang Miao, Zhipeng Li, Xing Teng, Han Wang, Yingying Zhou, Yixin Qiu, Changming Li, Chunyu Liu, Yong Tan

Subjects: “…density functional theory…”
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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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Exploring the Influence of Chalcogens on Metalloporphyrins: A DFT Study by Beenish Bashir, Andre Z. Clayborne

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Applications of density functional theory to corrosion and corrosion prevention of metals: A review by Dihao Chen, Wenjie Zhou, Yucheng Ji, Chaofang Dong

Subjects: “…density functional theory…”
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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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Theoretical and Experimental Study of the Chemical Modification of Poly(epichlorohydrin) by Grafting Menthol by Ratiba Hadjadj Aoul, Abdelghani Adda, Fatima Zohra Sebba, Fathallah Bousta

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Absorption spectra of Nitrazine Yellow indicator. Experimental data and quantum chemical evaluations by Inna Khristenko, Volodymyr Ivanov

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A DFT study on the interaction of alprazolam with fullerene (C20) by Mohammad Reza Jalali Sarvestani, Soma Majedi

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A Density Functional Theory Study of Raman Modes of Hydrogenated Cadmium Sulphide Nanoparticles by Abdul Majid, Raees Ahmad, Azeem Nabi, Abdul Shakoor, Najmul Hassan

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The Best DFT Functional Is the Ensemble of Functionals by Yuting Rui, Yuxinxin Chen, Elena Ivanova, Vignesh Balaji Kumar, Szymon Śmiga, Ireneusz Grabowski, Pavlo O. Dral

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