Sulfasalazine as a Corrosion Inhibitor on Carbon Steel Metal Surfaces in Acidic Media Using the Hydrogen Evolution Method: Experimental and Theoretical Studies by Hadi Thamer Obaid, Muthanna Mahmood Mutar, Safaa Hussein Ali

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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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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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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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Anisotropic Elasticity, Spin–Orbit Coupling, and Topological Properties of ZrTe₂ and NiTe₂: A Comparative Study for Spintronic and Nanoscale Applications by Yasaman Fazeli, Zahra Nourbakhsh, Shahram Yalameha, Daryoosh Vashaee

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Expanding the frontiers of electrocatalysis: advanced theoretical methods for water splitting by Seong Chan Cho, Jun Ho Seok, Hung Ngo Manh, Jae Hun Seol, Chi Ho Lee, Sang Uck Lee

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Sulfur-vulcanized CoFe2O4 with high-efficiency photo-to-thermal conversion for enhanced CO2 reduction and mechanistic insights into selectivity by Xiaoke Chen, Ming Cai, Pengwei Huo, Yan Yan, Yue Zhang, Pengxin Li, Zhi Zhu

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Probing DCV5T-Me for Organic Photovoltaics: A Comprehensive DFT and NEGF Study by Souraya Goumri-Said, Rachida Rahmani, Abdelkader Chouaih, Mohammed Benali Kanoun

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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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DFT and TD-DFT Study of Structure and Properties of Semiconductive Hybrid Networks Formed by Bismuth Halides and Different Polycyclic Aromatic Ligands by Y. Belhocine, M. Bencharif

“…The structure and spectroscopic properties of polycyclic aromatic ligands of 2,3,6,7,10,11-hexakis (alkylthio) triphenylene (alkyl: methyl, ethyl, and isopropyl; corresponding to the abbreviations of the molecules: HMTT, HETT and HiPTT) were studied using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods with triple-zeta valence polarization (TZVP) basis set. …”
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