First-Principles Calculations for the H Adsorption of Monolayer MoTe₂ for Hydrogen Evolution Reaction by Xujing Gao, Jianling Meng

Subjects: “…DFT calculation…”
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Adsorptive-photocatalytic removal of tetracycline from wastewater by Fe3O4- and SnO2-containing biochar nanocomposites by Chuchen Zhang, Shuwen Zhao, Qilan Huang, Jianqiao Liu, Qianru Zhang

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Synthesis and Structural Determination of 6-O-prop-2-ynyl-1,2:3,4-di-O-Isopropylidene-α-D-Galactose by Halah Husam Abdulkadhim Al-Asadi, Adnan Ibrahim Mohammed, Baker A. Joda

Subjects: “…DFT calculation, Galactose, Propargyl ethers, Terminal alkynes…”
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Adsorption behavior of mephentermine on the pristine and Si, Al, Ga- doped boron nitride nanosheets: DFT studies by Mahla Mosavi

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A Theoretical Study of Positively Curved Circulenes Embedded with Five-Membered Heterocycles: Structures and Inversions by Yijian Ma, Tianle Dai, Chengshuo Shen

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An experimental-computational analysis of molecular interactions and its effect on thermodynamic properties of mixtures of isobutanol and ethylbenzene by Zahra Fakhri, Azim Soltanabadi

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The elasticity and piezoelectricity of AlN containing charged vacancies by Qiaoya Lv, Jian Qiu, Quan Wen

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New Insights into Heavy Metal Sequestration Through Metal‐Phenolic Network‐Confined Nano‐HFO: Overlooking Iron Utilization and Modulating Electron Density by Manyu Zhang, Xiaolin Du, Zhanqi Liu, Yujia Yang, Shuo Wang, Ningyi Chen, Yulin Wang, Yaran Song, Keju Sun, Qingrui Zhang

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Experimental Attempts at and Theoretical Study of the Thermal Generation of <i>o</i>-Carborane-Supported N-Heterocyclic Carbenes by Mei-Juan Liang, Ke-Cheng Chen, Zhongzheng Cui, Yan-Chang Zhou, Yan Wang, Fan Qi, Xu-Qiong Xiao

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Specific heat analyses on optical-phonon-derived uniaxial negative thermal expansion system TrZr2 (Tr = Fe and Co1− x Ni x ) by Yuto Watanabe, Ceren Tayran, Md. Riad Kasem, Aichi Yamashita, Mehmet Çakmak, Takayoshi Katase, Yoshikazu Mizuguchi

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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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Controlling impurity effects in phosphogypsum calcination: a combined regression and DFT study for optimizing β-hemihydrate gypsum production by Manman Lu, Wei Ma, Ze Guo, Yunpeng Shi, Mingxia Liu, Hanquan Zhang

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Elucidation of the Electrocatalytic Function of Composite Metal Carbides Co3W3C and Co3Mo3C with Oxygen Reduction and Oxygen Evolution Reactions by Ikki YANAGIMOTO, Masashi WADA, Satoko TAKASE, Toshiyuki TAKIZAWA, Youichi SHIMIZU

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Redox-Driven Magnetic Regulation in a Series of Couplers in Bridged Nitroxide Diradicals by Fengying Zhang, Meiwen Song, Cheng Luo, Teng Ma, Yali Zhao, Boqiong Li, Yuxiang Bu

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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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Influence of phonon anharmonicity on Raman spectra of Cu2ZnSn(S,Se)4 polycrystalline thin films through computational study by Yurii A. Romaniuk, Ivan S. Babichuk, Vadym V. Korotyeyev, Volodymyr O. Yukhymchuk, Volodymyr M. Dzhagan, Sergiy V. Virko, Mykola O. Semenenko, Maksym O. Stetsenko, Anton Tiutiunnyk, Laura M. Pérez, David Laroze

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Multi-scale investigation of stainless-steel passivation in seawater concrete pore solution by Jiahong Wei, Quanming Fu, Duowen Chen, Xutao Wang, Wenkai Cao, Di Xu, Haibing Zheng

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Ball Milling and Magnetic Modification Boosted Methylene Blue Removal by Biochar Obtained from Water Hyacinth: Efficiency, Mechanism, and Application by Bei Wang, Yayun Ma, Pan Cao, Xinde Tang, Junliang Xin

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Theoretical study on the structures and pharmacokinetic evaluation of verticillane-type diterpenes from soft coral Heteroxenia ghardaqensis by Jiangmei Pang, Qinzhe Yu, Huining Wei, Xiaoyun Xia, Zishan Lin, Xiandong Du, Chaojie Wang

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The formation, structure, and electronic properties of Lansoprazol drug and cucurbit [7]urils complex (Theoretical Study) by Baghdad Science Journal

Subjects: “…"host- guest complex, Semiemprical PM3, DFT calculation, lansoprazol, electronic properties"…”
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