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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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

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

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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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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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Synthesis, antibacterial evaluation and in silico studies of novel 2-(benzo[d]thiazol-2-yl)-N-arylacetamides and their derivatives as potential DHFR inhibitors by Nadia Hanafy Metwally, Galal Hamza Elgemeie, Aya Ragab Abdelrazek, Salwa Magdy Eldaly

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Exploring the electronic and magnetic properties of half-heusler alloy CoMnSb: implications for spintronics by Binay Limbu, Prem Sagar Dahal

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Exploring the electronic and magnetic properties of half-heusler alloy CoMnSb: implications for spintronics by Binay Limbu, Prem Sagar Dahal

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Studies of axially chiral atropisomers of an indole-substituted phthalonitrile derivative by Ayari, Sami, Elleuch, Haitham, Thebti, Amal, Ouzari, Hadda-Imene

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Mechanism of Photocatalytic Degradation of Diclofenac in Water by a Novel Carbon Nitride by LIU Zi’ang, GAO Yifang, LIU Chao, LI Wenjun, LIU Xiaona, LI Bo, QIAN Tianwei

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Sustainable Corrosion Inhibitors from Pharmaceutical Wastes: Advancing Energy-Efficient Chemistry with Green Solutions by Narasimha Raghavendra, Sharanappa Chapi, Murugendrappa M. V., Małgorzata Pawlak, Mohammad Reza Saeb

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