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Mechanistic insights into Safranin-O adsorption on mineral clay: A green valorisation approach supported by quantum and classical molecular simulation
作者Ahnin Chaimaa; Ahrouch Mohammadi; Chraka Anas; Musa A. Said; Bounab Loubna; Aoulad Omar Yassmina; Draoui Khalid; Hadri Mohamed
作者单位Laboratory of Materials Engineering and sustainable Energy (IMED-LAB) Faculty of Science, Abdelmalek Essaadi University, B.P. 2121, 93002, Tetouan, Morocco; Research Group of Advanced Materials, Structures and Civil Engineering (MASGC), Laboratory STIC, National School of Applied Sciences of Tetouan, Abdelmalek Essaadi University, BP 2121, Tetouan, 93002, Morocco; Department of Chemistry, Faculty of Science, Islamic University of Madinah, Madinah, 42351, Saudi Arabia; Departamento C.M., I.M. y Química Inorgánica, Universidad de Cádiz, Puerto Real, 11510, Spain
Molecular dynamics study of methane adsorption in hydrated Na-montmorillonite
作者Moussa Camara; Kouassi Louis Kra; Franck-Hilaire Essiagne
作者单位Laboratoire des Sciences Géographiques du Génie Civil et des Géosciences (LASCIG3), Ecole Supérieure de Chimie du Pétrole et de l’Energie (ESCPE), Institut National Polytechnique Félix HOUPHOUËT-BOIGNY (INP-HB), Yamoussoukro Côte d'Ivoire
Surface-derived metal species from M(III) β-diketonato precursors on amine-capped 2-D silica wafers: XPS characterisation and apparent catalytic activity in urethane synthesis
作者Roxanne Freitag; Jeanet Conradie; Elizabeth Erasmus
作者单位Department of Chemistry, University of the Free State, P.O. Box 339, Bloemfontein, 9300, South Africa
Directional strain-induced anisotropy in the electronic and thermoelectric properties of pentagonal PdS2 and PtS2 monolayers
作者Dinh The Hung; Nguyen Hoang Linh; To Toan Thang; Do Van Truong
作者单位Phenikaa School of Engineering, Phenikaa University, Hanoi 100000, Vietnam; Department of Materials Convergence and System Engineering, Changwon National University, Changwon 51140, Republic of Korea; Semiconductor Materials Center, Korea Institute of Ceramic Engineering and Technology, Jinju 52851, Republic of Korea; School of Mechanical Engineering, Hanoi University of Science and Technology, Hanoi 100000, Vietnam
Integrated experimental and DFT investigation of carboxymethylated gallic acid: Enhanced solubility, thermal resilience, and electronic structure modulation
作者V.A. Ionin; Rebaz Obaid Kareem; Terngu Timothy Uzah; V.S. Borovkova; S.Y. Lipaikin; A.S. Kazachenko; Yuriy N. Malyar; Mohаmmеd Еl idrissi
作者单位Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Krasnoyarsk, 660036 Russia; Siberian Federal University, Krasnoyarsk, 660041 Russia; Physics Department, College of Science, University of Halabja, 46018, Halabja, Kurdistan Region, Iraq; Department of Chemistry, Federal University of Petroleum Resources Effurun, Nigeria; Reshetnev Siberian State University of Science and Technology, Institute of Chemical Technologies. Krasnoyarsk, 660049, Russia; Tеаm of Sustаinаblе Procеssеs, Аdvаncеd Mаtеriаls аnd Computаtionаl Chеmistry, Sultаn Moulаy Slimаnе Univеrsity, Polydisciplinаry Fаculty, Bеni Mеllаl, Morocco
Lithium-decorated Net-graphene, an innovative 2D carbon allotrope for ultrahigh capacity Hydrogen storage: DFT and AIMD investigations
作者Said Elmoussaoui; Mohamed Khuili; El Houssine Atmani; Nejma Fazouan
作者单位Laboratory of Mathematics and Physical Sciences Applied to Engineering Sciences, Hassan II University of Casablanca, Faculty of Sciences and Technologies, B.P 146, 20650 Mohammedia, Morocco; CRMEF of Beni Mellal-Khenifra, Morocco
Mechanistic investigation on the VOC sensing properties of heterobimetallic TiCoPc and VCoPc monolayers: A first-principles study
作者Shulin Zhang; Caifang Cao; Huihui Xiong
作者单位School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou, 34100, China; School of Metallurgy Engineering, Jiangxi University of Science and Technology, Ganzhou, 34100, China
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