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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Titanium deoxidation mechanism probed using an electron beam melting method by Hyun chul Kim, Namhun Kwon, Jae-Hong Shin, Dong hyun Kim, Soong Ju Oh, Kyoung-Tae Park

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Liquidus curve of uranium–plutonium mixed oxide (MOX) system by Leonid Burakovsky, Dean L. Preston, Andrew A. Green

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Synthesis, crystal structure, hirshfeld study, DFT analysis, molecular docking study, antimicrobial activity of β-enaminonitrile bearing 1H-pyran by Al-Anood M. Al-Dies, Fawzia F. Alblewi, Rawda M. Okasha, Mosa H. Alsehli, Rita M. A. Borik, Saleh Ihmaid, Abd El-Galil E. Amr, Hazem A. Ghabbour, Ahmed A. Elhenawy, Ahmed M. El-Agrody

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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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Using high pressure to understand the behavior of organic molecular crystals by María Guadalupe Vasquez-Ríos

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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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Advancing dynamic quantum crystallography: enhanced models for accurate structures and thermodynamic properties by Helena Butkiewicz, Michał Chodkiewicz, Anders Ø. Madsen, Anna A. Hoser

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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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Influence of the carboxylate anion on the CO2 absorption mechanism using based-imidazolium ionic liquids by Diana Murillo-Criado, Fernando Aguilar-Galindo, Isabel Serrano, Miguel A. Gonzalez, Emilia Tojo, Inmaculada Suárez, Baudilio Coto, Maria Jose Tenorio

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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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Study of the mechanism of high-efficient in-situ SO2 fixation during oxidative roasting of high‑sulfur iron ores and DFT calculation by Xiaojiao Chen, Yuming Ren, Wenjun Gao, Na Zhao

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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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Exact-exchange relativistic density functional theory in three-dimensional coordinate space by Qiang Zhao, Zhengxue Ren, Pengwei Zhao, Kenichi Yoshida

Subjects: “…Exact-exchange relativistic density functional theory…”
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Understanding Dioxygen Activation in the Fe(III)-Promoted Oxidative Dehydrogenation of Amines: A Computational Study by Ricardo D. Páez-López, Miguel Á. Gómez-Soto, Héctor F. Cortés-Hernández, Alejandro Solano-Peralta, Miguel Castro, Peter M. H. Kroneck, Martha E. Sosa-Torres

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