QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP AND MOLECULAR DOCKING STUDIES OF HYDROXAMIC ACID DERIVATIVES AS NOVEL CLASS INHIBITORS AGAINST HELICOBACTER PYLORI UREASE by Ibrahim Tijjani Ibrahim, Adamu Uzairu, Balarabe Sagagi

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Silver nanoparticles immobilized on crosslinked vinyl polymer for catalytic reduction of nitrophenol: experimental and computational studies by Elsayed Elbayoumy, Ashraf A. El-Bindary, Tamaki Nakano, Mohamed M. Aboelnga

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Structural, electronic, mechanical, optical and magnetic properties of RhNbZ (Z = Li, Si, As) Half-Heusler compounds: a first-principles study by Adem Beriso Bejo, Megersa Wodajo Shura, Kumneger Tadele, Mesfin Asfaw Afrassa, Fekadu Tolessa Maremi

Subjects: “…DFT…”
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Особливості сольватохромії 4-[[(2,4-динітрофеніл)метилен]іміно-2,6-дифеніл]фенола та барвника Райхардта. DFT розрахунки... by Yevheniia Serhieieva, Anton Zakharov, Sergey Kiyko

Subjects: “…теорія функціонала густини (dft)…”
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2,4-Dichlorophenoxyacetic Acid in the Gas and Crystal Phases and Its Intercalation in Montmorillonite—An Experimental and Theoretical Study by Claro Ignacio Sainz-Díaz, Nelly L. Jorge, Jorge M. Romero, André Grand, Alfonso Hernández-Laguna

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Correlation of physicochemical properties with antioxidant activity in phenol and thiophenol analogues by R. Bernadett Vlocskó, Maxim Mastyugin, Béla Török, Marianna Török

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Structural study, optical properties, thermal stability, and biological activity of a non-centrosymmetric hybrid compound 3,4-Diaminopyridinium perchlorate (3,4-DAPP) by Soulayma Mtar, Sameh Sellami, Nassira Chniba-Boudjada, Mohamed Boujelbene

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First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds by S. K. Yadav, S. Dahal, R. Khadka, B. Guragain, P. Pokharel, P. Oli, D. Adhikari

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Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity by Velid Unsal, Erkan Oner, Reşit Yıldız, Başak Doğru Mert

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A selective colorimetric chemosensor for detection of Cu(II) ions in aqueous samples by Ferretti, Cristián Alejandro, Gutierrez, Leandro Gabriel, Guntero, Vanina Alejandra, Noriega, Pablo Javier, Kneeteman, María Nelida

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Dependence of Geometric and Spectroscopic Properties of Double-walled Boron Nitride Nanotubes on Interwall Distance by Metin Aydin

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SINR performance analysis of DFT spread generalized multi-carrier system by RUI Yun1, LI Ming-qi1, ZHOU Qin-ying1, ZHANG Xiao-dong1, YI Hui-yue1, HU Hong-lin1

Subjects: “…DFT-S-GMC…”
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Mathematical Modeling of Properties and Structures of Crystals: From Quantum Approach to Machine Learning by Grzegorz Matyszczak, Christopher Jasiak, Gabriela Rusinkiewicz, Kinga Domian, Michał Brzozowski, Krzysztof Krawczyk

Subjects: “…DFT…”
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Integrating machine learning with advanced processing and characterization for polycrystalline materials: a methodology review and application to iron-based superconductors by Akiyasu Yamamoto, Akinori Yamanaka, Kazumasa Iida, Yusuke Shimada, Satoshi Hata

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A new luminescent material based on bismuth(III): Synthesis, structural characterization, DFT calculations, Hirshfeld surface, thermal behavior, vibrational and optical properties by Chaima Jridi, Nour Elleuch, Jerome Lhoste, Mohamed Boujelbene

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Low complexity codebook search method in massive MIMO system by Jianfei LIU, Liping HE, Ying TAO, Di LIU, Xiangye ZENG, Mengjun WANG

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Phase transitions, Dirac and Weyl semimetal states in Mn1−x Ge x Bi2Te4 by A. M. Shikin, N. L. Zaitsev, T. P. Estyunina, D. A. Estyunin, A. G. Rybkin, D. A. Glazkova, I. I. Klimovskikh, A. V. Eryzhenkov, K. A. Kokh, V. A. Golyashov, O. E. Tereshchenko, S. Ideta, Y. Miyai, Y. Kumar, T. Iwata, T. Kosa, K. Kuroda, K. Shimada, A. V. Tarasov

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Multiple Aliasing of Windowed Real-Valued Signal as a Cause of Accuracy Limitation of DFT Methods by Karel Hajek, Zdenek Kohl

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Theoretical study of the Sb-substitution effect on the optoelectronic properties of Cs2AgBiBr6 double perovskite by Lhouceine Moulaoui, Abdelhafid Najim, Marouane Archi, Mohamed Al-Hattab, Omar Bajjou, Anass Bakour, Youssef Lachtioui, Khalid Rahmani, Bouzid Manaut

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The Impact of Hydrostatic Pressure on the Structural, Mechanical, Thermal, and Optoelectronic Characteristics of the RbV3Sb5 Kagome Compound: Ab initio Approach by Prianka Mondal, Md. Raihan Islam, Mst. Shamima Khanom, Farid Ahmed

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