THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr\(_{0.2}\)Ti\(_{0.8}\)O\(_3\))  MATERIALS WITH MANGANESE DOPING by Tien Lam Vu, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Nguyen, Quoc Van Duong, Duc Dung Dang

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Sacrificial MOF-derived MnNi hydroxide for high energy storage supercapacitor electrodes via DFT-based quantum capacitance study by Elahe Torabi, Amir Kazemi, Mohsen Tamtaji, Faranak Manteghi, Sohrab Rohani, William A. Goddard

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Quantum mechanical insights into Edge-Dependent electronic properties of phosphorene nanoribbons by Mohammadamir Bazrafshan, Adeleh Vatankhahan, Farhad Khoeini, Omid Farzadian

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Determine the Relative Aromaticity of Bilayer Graphyne, Bilayer Graphdiyne, and Bilayer Graphtriyne by Gang Zhang, Xinwen Gai, Lulu Sun, Ji Ma

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Localized and Excimer Triplet Electronic States of Naphthalene Dimers: A Computational Study by Lara Martínez-Fernández, Roberto Improta

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Molecular dynamics model of mechanophore sensors for biological force measurement by Sumit Mittal, Rongsheng E. Wang, Robert Ros, Alison E. Ondrus, Abhishek Singharoy

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DFT study of co-doping effects on the electronic, optical, transport, and thermodynamic properties of (5,5) SWCNTs for photovoltaic and photonic applications by I.A. Tabet Djeudi, G.W. Ejuh, P.F. Bissi Nyandou, Oumaima Douass, A. Teyou Ngoupo, C.C. Fonkem, Y. Tadjouteu Assatse, R.A. Yossa Kamsi, J.M.B. Ndjaka, Bilel Mehnen

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Comprehensive multispectral and computational study of isoxazolidine derivative ‘ISoXD3’: Synthesis, spectral characteristics, DNA binding, and comparative effects of allyl and pro... by Ibrahim A. Alhagri, Siwar Ghannay, Norah A. Al-Suwailem, Rania Hussien Al-Ashwal, Sadeq M. AlHazmy, Sabri Messaoudi, Kaiss Aouadi

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Etude expérimentale et théorique d’un nouveau composé halogène pnicture Hg$_{12}$Sb$_6 ($Br$_{5,186}$I$_{6,814})$ by Kheit, Messaoud, Merazka, Soumia, Kars, Mohammed, Gómez-Herrero, Adrian, Roisnel, Thierry, Sidoumou, Mohamed

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The Role of Hydrogen Bond Interactions in Crystal Formation of Pyrrolo-Azines Alcohols by Marcel Mirel Popa, Mihai Răducă, Isabela C. Man, Florea Dumitrascu

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Selective fluoride ion sensing using novel quinoline chemosensor insights into kinetics and molecular logic gate functions by A. V. Ashwathi, Sabeel M. Basheer

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A DFT study of lithium intercalation and metallization on oxygen-vacancy containing TiO2(110) by J. Juan, M.G. Sandoval, P. Bechthold, E.A. González, P.V. Jasen

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Molecular structure, UV–Visible spectra and other molecular properties of (E)-2-(2-hydroxy-5-methoxybenzylidene)hydrazinecarbothioamide and its n-methyl variant by using DFT method... by K. Srishailam, L. Ravindranath, Gaddam. Ramesh, D. Praveena, Sunil kumar V, Danikonda.Suresh Kumar, S. Muthu, G.Ramana Rao

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Synthesis and Evaluation of Cytotoxic Activity of RuCp(II) Complexes Bearing (Iso)nicotinic Acid Based Ligands by Bárbara Marques, Diogo M. Engrácia, João Franco Machado, Jaime A. S. Coelho, Filipa Mendes, Tânia S. Morais

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A DFT survey of CH4 storage and separation from CH4 /X (X = H2, CO2, N2, CF4, he, ne, and Ar) gas mixtures on Ti/Sc decorated B40 fullerene by P. Mousavian, M.D. Esrafili

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First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R = Sm, Eu) rare-earth metal skutterudites by Poorva Nayak, Dinesh C. Gupta

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Thermal Stability of Schottky Contacts and Rearrangement of Defects in β‐Ga2O3 Crystals by Palvan Seyidov, Joel B. Varley, Ymir Kalmann Frodason, Detlef Klimm, Lasse Vines, Zbigniew Galazka, Ta‐Shun Chou, Andreas Popp, Klaus Irmscher, Andreas Fiedler

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Exploring target selectivity in designing and identifying PI3Kα inhibitors for triple negative breast cancer with fragment-based and bioisosteric replacement approach by Debojyoti Halder, Shreya Mukherjee, R. S. Jeyaprakash

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Optical Coherence Tomography of Van Der Waals Heterostructures Using Extreme Ultraviolet Light by Felix Wiesner, Johann J. Abel, Muhammad Hussain, Vipin Krishna, Alisson R. Cadore, Juan P. G. Felipe, Ana M. Valencia, Martin Wünsche, Julius Reinhard, Marco Gruenewald, Caterina Cocchi, Gerhard G. Paulus, Giancarlo Soavi, Silvio Fuchs

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Crystal Structure, DFT Calculation, and Hirshfeld Surface Analysis of the 1-(Cyclohex-1-en-1-yl)-3-(prop-2-yn-1-yl)-1,3-dihydro-2<em>H</em>-benzimidazol-2-one by Mohamed Adardour, Marouane Ait Lahcen, Ismail Hdoufane, Mohammed M. Alanazi, Mohamed Loughzail, Henia Bouzidi Mousser, Solenne Fleutot, Michel François, Driss Cherqaoui, Abdesselam Baouid

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