In Silico Study of Combined Docking and Molecular Dynamics Simulation for Hops (<i>Humulus lupulus</i>) Active Compounds in Inhibiting Duffy-Binding Protein (DBP) as Anti-<i>Plasmo... by Gusnia Meilin Gholam, Riyan Alifbi Putera Irsal, Maheswari Alfira Dwicesaria, Muhammad Marsha Azzami Hasibuan

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Effect of Alkali Source on Crystal Regulation and Ethanol Gas Sensing Properties of Nano-ZnO by Yinying Liao, Lu Qiu, Yunfei Ouyang, Dayang Feng, Shiyi Huang, Zhaoyang Zhang, Xinyao Xie, Junwei Ke, Tianhao Liu, Xiangxiang Chen, Hongshan Bi, Weiran Zuo

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Computational Study on the Pd-Catalyzed Pathway for the Formation of (<i>R</i>)-Methyl-(2-Hydroxy-1-Phenylethyl)Carbamate by Silvia González, Consuelo Mendoza Herrera, Lydia María Pérez Díaz, Laura Orea Flores, José Antonio Rivera Márquez, Ximena Jaramillo-Fierro

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Catalytic effect of the in-situ rhodium(III) complexes in surfactant medium on the auto-oxidation of 1,2-hydroxyphenylthiourea: A theoretical and experimental study for rhodium(III... by A. Sunil, JK Kiran Kumar

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Doping Characteristics and Band Engineering of InSe for Advanced Photodetectors: A DFT Study by Wenkai Zhang, Yafei Ning, Hu Li, Chaoqian Xu, Yong Wang, Yuhan Xia

Subjects: “…DFT study…”
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Synthesis, toxicity and antioxidant activity of phenolic benzimidazole derivatives: In vitro and in silico studies by Mithun Rudrapal, Mohammad Mojammil, Azmal Farooque, Masoom Ansari, André M. de Oliveira, Johra Khan

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One-Pot Approach Towards Peptoids Synthesis Using 1,4-Dithiane-2,5-Diol via Multicomponent Approach and DFT-Based Computational Analysis by Musrat Shaheen, Akbar Ali

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Density Functional Theory-Based Study of UC₂ and Cr-Doped UO₂ by Barbara Szpunar, Jayangani I. Ranasinghe, Jerzy A. Szpunar

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In-silico screening, pharmacokinetic evaluation, DFT study, and molecular dynamic simulation as approaches for the identification of acetamide and acetic acid derivatives as potent... by Stephen Ejeh, Abduljelil Ajala, Samuel Ndaghiya Adawara, Olasupo Sabitu Babatunde, Zakari Ya’u Ibrahim, Usman Abdulfatai

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Kinetics and mechanism of oxidation of glyoxylic acid by a phenolate-amide-amine coordinated cobalt (III) metal ion by Gouri Sankhar Brahma, Aravind Rudrarapu, Sanjubala Sahoo, Suprava Nayak

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Hydrazones derivatives from halo-pyridinol: Synthesis and DFT-based theoretical exploration

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Synthesis, crystal structure, DFT calculations, in-vitro and in-silico studies of novel chromone-isoxazoline conjugates as antibacterial and anti-inflammatory agents by Rachid Bouzammit, Naoufal El Hachlafi, Mohamed El fadili, Mouna El Khabchi, Youssra Kanzouai, Rachid Salghi, Mohammed M. Alanazi, Mohammed Chalkha, Alexandra M. Pop, Emese Gal, Luiza Ioana Gaina, Ghali Al Houari

Subjects: “…Molecular docking and DFT study…”
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Synthesis and DFT Calculation of a New Series of Enaminones based on 3-amino Coumarin by Pegah Nouraie, Shahram Moradi Dehaghi, Alireza Foroumadi

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Experimental and DFT Approaches to Physico-Chemical Properties of Bioactive Resveratrol Analogues by Borislav Kovačević, Ivana Šagud, Katarina Marija Drmić, Milena Mlakić, Irena Škorić, Sandra Babić

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Visible light generation of Ru(III)-polypyridyl complexes and their reactivity toward s-alkyl- and s-aryl-L-cysteines: Reorganization energy favors s-aryl-L-cysteines by Dharmaraj Thiruppathi, Periyakaruppan Karuppasamy, Varatharaj Rajapandian, Thangamuthu Rajendran, Veluchamy Kamaraj Sivasubramanian, Muniyandi Ganesan, Seenivasan Rajagopal

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Investigating the potential of novel antioxidant flavonoids: a comprehensive study of drug-likeness, molecular docking, pharmacokinetics, and DFT analysis by Bashir Bello Roba, Abdullahi Bello Umar

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Trace level detection of Pb2+ ion using organic ligand as fluorescent-on probes in aqueous media by Maria Sadia, Jehangir Khan, Rizwan Khan, Syed Wadood Ali Shah, Adil Zada, Muhammad Zahoor, Riaz Ullah, Essam A. Ali

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Synthesis, spectroscopic characterization, computational and electrochemical studies of sulfamethazine based azo dyes by Kusuma H. Paalaplara, Keerthikumar T. Chinnagiri, Ramyakumari T. Chinnagiri, Itte Pushpavathi

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New Tools in Heavy Metal Detection: Synthesis, Spectroscopic, and Quantum Chemical Characterization of Selected Water-Soluble Styryl Derivatives of Quinoline and 1,10-Phenanthrolin... by Jacek E. Nycz, Jolanta Kolińska, Nataliya Karaush-Karmazin, Tieqiao Chen, Maria Książek, Joachim Kusz

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Crystal structure, Hirshfeld surface analysis, DFT and molecular docking studies of ethyl 5-amino-2-bromoisonicotinate by Harish Kumar Mahadevaiah, Harishkumar Shivanna, Anil Kumar Hanumaiah, Devarajegowda Hirehalli Chikkegowda, Palakshamurthy Bandrehalli Siddagangaiah

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