Modeling of two-dimensional MoxW_1−xS_2ySe_2(1−y) alloy band structure by N. Yu. Pimenov, S. D. Lavrov, A. V. Kudryavtsev, A. Yu. Avdizhiyan

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Quest and designing of organic molecular frameworks for efficient hole transport materials by Priya Singh, Aditya Kumar, Ajeet Singh

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ANALYSIS OF THERMAL DECOMPOSITION KINETICS AND THERMAL HAZARD ASSESSMENT OF NITROBENZOIC ACID ISOMERS BY DSC AND THERMOGRAVIMETRIC METHOD by Xin Yi Li, Zhi Xiang Xing, Ye Cheng Liu, Yang Cheng, An Chi Huang

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Adsorption of Mo and O at S-vacancy on ReS2 surface of ReS2/MoTe2 vdW heterointerface by Puneet Kumar Shaw, Jehan Taraporewalla, Sohaib Raza, Akash Kumar, Rimisha Duttagupta, Hafizur Rahaman, Dipankar Saha

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Classification of the Crystal Structures of Orthosilicate Cathode Materials for Li-Ion Batteries by Artificial Neural Networks by Mookala Premasudha, Bhumi Reddy Srinivasulu Reddy, Kwon-Koo Cho, Ahn Hyo-Jun, Jae-Kyung Sung, Nagireddy Gari Subba Reddy

Subjects: “…density functional theory…”
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Cooperative twinning behavior leads to superior mechanical properties in a coherently precipitated high-entropy alloy by Shuai Yuan, Xinghao Du, Dezheng liu, Chenxi Yuan, Zeyu Xing, Jinyu Zhang, Hechuan Ma, Shijun Zhao, Wanpeng Li, Baolin Wu, Jun Sun

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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

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Theoretical Study of CO, NO, NO₂, Cl₂, and H₂S Adsorption Interactions with PdO–Graphene Composites for Gas Sensor Applications by Piumantha Samaranayake, Azeez Ahamed, Visal de Silva, Nadeesha Manohari Wickramage, Muhammad Raziq Rahimi Kooh, Roshan Thotagamuge

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Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT approach by G. Sneha, R. D. Eithiraj

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The effect of uniaxial compressive and tensile strains on the structural, dynamical, electronic, and optical properties of ZrCl2 monolayer: Ab-initio calculations by Hind Alqurashi, Bothina Hamad, M.O. Manasreh

Subjects: “…Density functional theory (DFT)…”
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Comparative analysis of antioxidant activity and content of (poly)phenolic compounds in cabernet sauvignon and merlot wines of Slovenian and Serbian vineyards by Elvira Mavric-Scholze, Dušica Simijonović, Edina Avdović, Dejan Milenković, Sabina Šaćirović, Andrija Ćirić, Zoran Marković

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Reactions of Hydrogen-Passivated Silicon Vacancies in <i>α</i>-Quartz with Electron Holes and Hydrogen by Teofilo Cobos Freire, Jack Strand, Alexander L. Shluger

Subjects: “…density functional theory…”
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Unravelling Lithium Interactions in Non-Flammable Gel Polymer Electrolytes: A Density Functional Theory and Molecular Dynamics Study by Nasser AL-Hamdani, Paula V. Saravia, Javier Luque Di Salvo, Sergio A. Paz, Giorgio De Luca

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Revealing the electron driven mechanism in metal catalyzed Kumada cross coupling reaction by Noriyuki Takai, Takuro Tsutsumi, Kenichiro Saita, Tetsuya Taketsugu, Takao Tsuneda

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A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization—explanation of its folded conformation by Rodolfo Moreno-Fuquen, Juan F. Avellaneda-Tamayo, Kevin Arango-Daraviña, Javier Ellena, Alan R. Kennedy

Subjects: “…density functional theory…”
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Effect of microstructure and neutron irradiation defects on deuterium retention in SiC by Alex Leide, Weicheng Zhong, Isabel Fernandez-Victorio, Isabel Fernandez-Victorio, Duc Nguyen-Manh, Duc Nguyen-Manh, Takaaki Koyanagi

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CWPO mechanism for toxic dye degradation in the presence of Cu@FbHAp catalyst: DFT study, performance analysis, response surface methodology, regeneration, and cost estimation by Youssef Miyah, Mohammed Benjelloun, Fatiha Mejbar, Salma Ssouni, Mohamed El-Habacha, Soulaiman Iaich, Noureddine El Messaoudi, Marouane Zerrouq, Mohammed Souilah, Anissa Lahrichi, Farid Zerrouq

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Machine learning configuration-dependent friction tensors in Langevin heatbaths by Matthias Sachs, Wojciech G Stark, Reinhard J Maurer, Christoph Ortner

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The structure–activity relationship and computational studies of 1,3-thiazole derivatives as cholinesterase inhibitors with anti-inflammatory activity by Modrić, Marina, Božičević, Marin, Odak, Ilijana, Talić, Stanislava, Barić, Danijela, Mlakić, Milena, Raspudić, Anamarija, Škorić, Irena

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The impact of ion beams and thermal annealing on the structure and electrophysical properties of individual multi-walled carbon nanotubes and their ensembles by E. V. Knyazev, K. E. Ivlev, V. E. Kan

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