Cu⁰-Functionalized, ZIF-8-Derived, Nitrogen-Doped Carbon Composites for Efficient Iodine Elimination in Solution by Jiuyu Chen, Chensheng Gao, Jingwen Chen, Fei Liu, Zhiwen Liu

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Theoretical investigation of carbon monoxide oxidation on two-dimensional aluminum carbide by Fatemeh Mamusi, Zahra Zarifnia, Davood Farmanzadeh

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The promotion effect of FeS2 on Sb2S3 bioleaching and Sb speciation transformation by Xing-fu Zheng, Xing-fu Zheng, Xing-fu Zheng, Jin-lan Xia, Jin-lan Xia, Zhen-yuan Nie, Zhen-yuan Nie, Hong-peng Cao, Hong-peng Cao, Rui-Jia Hu, Yu-ting Liang, Hong-chang Liu, Hong-chang Liu

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Synthesis and Characterization of Cross-linkable Viologen Derivatives by Şölen Ayaşlıgil, Sermet Koyuncu

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Joint DFT and Spacetime Coding for MU-OFDM in Power-Constrained Optical Wireless Communication Systems by Dianbin Lian, Yan Gao, Jie Lian, Yong Li

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Structural and in silico studies of 2-pyridyl-decorated 2-amino-1,3,5-triazine with a potency against SARS-CoV-2 proteins by Safin, Damir A.

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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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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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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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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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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

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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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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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CADD based designing and biological evaluation of novel triazole based thiazolidinedione coumarin hybrids as antidiabetic agent by Anchal Sharma, Anmol Narang, Nitish Kumar, Rupali Rana, Megha, Pooja, Muskan Dhir, Harmandeep Kaur Gulati, Jyoti, Aanchal Khanna, Jatinder Vir Singh, Sukhraj Kaur, Preet Mohinder Singh Bedi

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Modelling of structural, mechanical, electronic, and optical properties of Rb2TlXF6 (X = Ir, Rh) double perovskite compounds through density functional theory by Wasi Ullah, Nasir Rahman, Mudasser Husain, Wafa Mohammed Almalki, Khamael M. Abualnaja, Ghaida Alosaimi, Soufyane Belhachi, Bashar.M. Al-Khamiseh, Vineet Tirth, Ahmed Azzouz-Rached, Hanan A. Althobaiti, Farooq Ali

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Customizing the optical, electronic and transport attributes of lead-free hybrid FASnBr3 perovskites triggered by spin-orbit coupling and strains by Nusrat Jahan, Farah B.H. Pritu, Md Rasidul Islam, Budrun Neher, M Mahbubur Rahman, Farid Ahmed

Subjects: “…Density functional theory (DFT)…”
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Crystal structure, Hirshfeld surfaces analysis, vibrational spectroscopy, thermal behavior, and DFT study of S-triazine perchlorate by Chaima Zouari, Thameur Dammak, Jerome Lhoste, Mohamed Boujelbene, Mohamed Abdelhedi

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