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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Interaction studies unveil potential binding sites on bovine serum albumin for gut metabolite trimethylamine n-oxide (TMAO) by Awadhesh Kumar Verma, Payal Gulati, GBVS Lakshmi, Anand Mohan, Neeta Raj Sharma, Pratima R. Solanki, Anil Kumar

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Spectroscopic, quantum chemical, and topological calculations of the phenylephrine molecule using density functional theory by Mukesh Khadka, Manoj Sah, Raju Chaudhary, Suresh Kumar Sahani, Kameshwar Sahani, Binay Kumar Pandey, Digvijay Pandey

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A density functional theory investigation of the substituent effect on acyclovir and guanine derivatives for applications on energetic materials by Luciana Amorim da Silva, Gabriel Monteiro-de-Castro, Erick Braga Ferrão Galante, Itamar Borges Jr, Aline Cardoso Anastácio

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Effect of substitution position of aryl groups on the thermal back reactivity of aza-diarylethene photoswitches and prediction by density functional theory by Misato Suganuma, Daichi Kitagawa, Shota Hamatani, Seiya Kobatake

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Calculated characterisation of a sensitive gas sensor based on PEDOT:PSS by Mokhtar Aarabi, Alireza Salehi, Alireza Kashaninia

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Phthalazine based hydrazone as potent radical scavenger: Synthesis, spectral characterization, single crystal X-ray diffraction, DFT studies, molecular docking, ADME, antioxidant a... by Surya Uthrapathy, Balasankar Thirunavukkarasu, Kodisundaram Paulrasu, Tanzeer Ahmad Dar, Manikandan Palrasu, Morris Princey, Krishnapriya Thangaretnam, Vinoth Murali

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Theoretical Study of the Structural and Electronic Properties of NIPAM Polymer Dosimetry Gel by Swait S. Mohammed, Israa F. Al-sharuee, Akram Mohammed Ali, Adil Elrayah

Subjects: “…DFT…”
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The Gas-Sensing Properties of Ag-/Au-Modified Ti₃C₂T_x (T=O, F, OH) Monolayers for HCHO and C₆H₆ Gases by Xinghua Qi, Bahadar Nawab Khattak, Arif Alam, Wenfu Liu, Yingang Gui

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Muon spectroscopy of a 12-phosphatetraphene with extremely efficient radical trapping properties by Shigekazu Ito, Kohei Yasuda, Keisuke Ishihara, Victoria L. Karner, Kenji M. Kojima, Iain McKenzie

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Fluorescence Properties of Novel Multiresonant Indolocarbazole Derivatives for Deep-Blue OLEDs from Multiscale Computer Modelling by Nikita O. Dubinets, Andrey Yu. Sosorev

Subjects: “…DFT…”
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Theoretical Investigation of Amantadine Adsorption on Sc-, Ti-, and Zn-Boron Nitride Nanosheets: DFT, NBO, and QTAIM by Ebrahim Saedi khosroshahi, Ladan Edjlali, Farnaz Behmagham, Mirzaagha Babazadeh, Elnaz Ghasemi

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Evaluation of extra virgin olive oil compounds using computational methods: in vitro, ADMET, DFT, molecular docking and human gene network analysis study by Velid Unsal, Reşit Yıldız, Aziz Korkmaz, Başak Doğru Mert, Cemile Gunbegi Calıskan, Erkan Oner

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Robust dual-tone multi-frequency tone detection using k-nearest neighbour classifier for a noisy environment by Arunit Maity, P. Prakasam, Sarthak Bhargava

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Synthesis and structural insights of bis(2-methoxy-6-{[(2-methylpropyl)imino]methyl}phenolato) nickel (II) complex through DFT and docking investigations by K. Jayachandiran, Sv. Esha, M. Savitha Lakshmi, S. Mahalakshmi, S. Arockiasamy

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Research on the influence of g-C3N4 microstructure changes on the efficiency of visible light photocatalytic degradation by Hong Tu, Bihong Tian, Zhichao Zhao, Renjiang Guo, Ya Wang, Shunhong Chen, Jian Wu

Subjects: “…DFT calculation…”
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SO2 sensing performance of silicon substitutional doped (8,0) carbon nanotube: A density functional theory study by Poonam Parkar, Ajay Chaudhari, Mahadev Rangnath Sonawane, Balasaheb Jijaba Nagare

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Enhancing CO₂ selectivity in MOFs through a dual-ligand strategy: Experimental and theoretical insights by Amir Kazemi, Akram Karbalaee Hosseini, Mahyar Ashourzadeh Pordsari, Mohsen Tamtaji, Saber Keshavarz, Faranak Manteghi, Azadeh Tadjarodi, Ahad Ghaemi, Sohrab Rohani, William A. Goddard

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Influence of phonon anharmonicity on Raman spectra of Cu2ZnSn(S,Se)4 polycrystalline thin films through computational study by Yurii A. Romaniuk, Ivan S. Babichuk, Vadym V. Korotyeyev, Volodymyr O. Yukhymchuk, Volodymyr M. Dzhagan, Sergiy V. Virko, Mykola O. Semenenko, Maksym O. Stetsenko, Anton Tiutiunnyk, Laura M. Pérez, David Laroze

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Synthesis, Structure and Biological Activity of 2-Methyl-5-nitro-6-phenylnicotinohydrazide-Based Hydrazones by Oralgazy A. Nurkenov, Anel Z. Mendibayeva, Serik D. Fazylov, Tulegen M. Seilkhanov, Saule K. Kabieva, Ardak K. Syzdykov, Ilya I. Kulakov, Aleksandr V. Iashnikov, Alexey S. Vasilchenko, Larisa E. Alkhimova, Ivan V. Kulakov

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