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Guocai Tian, Yuxiang Mo and Jianmin Tao
The accurate first-principles prediction of the energetic properties of molecules and clusters from efficient semilocal density functionals is of broad interest. Here we study the performance of a non-empirical Tao-Mo (TM) density functional on binding e...
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Yinghao Sun and Frank Cheng
Hydrogen embrittlement (HE) of steel pipelines in high-pressure gaseous environments is a potential threat to the pipeline integrity. The occurrence of gaseous HE is subjected to associative adsorption of hydrogen molecules (H2) at specific ?active sites...
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Dinara Akhmetsadyk, Arkady Ilyin, Nazim Guseinov and Gary Beall
SO2 (sulfur dioxide) is a toxic substance emitted into the environment due to burning sulfur-containing fossil fuels in cars, factories, power plants, and homes. This issue is of grave concern because of its negative effects on the environment and human ...
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Runpeng Xu, Zhenjie Chen, Feixue Li and Chen Zhou
With rapid urbanization, urban functional zones have become important for rational government and resource allocation. Points of interest (POIs), as informative and open-access data, have been widely used in studies of urban functions. However, most exis...
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Pasika Temeeprasertkij, Michio Iwaoka and Satoru Iwamori
On the basis of the decolorization caused by the reaction of active oxygen species (AOSs) with methylene blue (MB), our group recently developed colorimetric indicators for hydroxyl radical (OH radical) by embedding MB in polymer thin films made of water...
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Nelson H. Morgon, Srijit Biswas, Surajit Duari and Aguinaldo R. de Souza
Methyl trifluoromethanesulfonate was found to catalyze the reaction of the nucleophilic substitution of the hydroxyl group of alcohols by N-heterocycles followed by X- to N- alkyl group migration (X = O, S) to obtain N-functionalized benzoxazolone, benzo...
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Longxian Li, Min Zhu, Huang Huang, Tianxi Liang, Huan Su and Baiyu Xue
In order to understand the mechanism of hydrogen interaction on the surface of a plutonium?gallium system, the adsorption and dissociation behaviors of hydrogen molecules on the surface of a plutonium?gallium system were studied using the first-principle...
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Abdulhakeem S. Alamri, Majid Alhomrani, Walaa F. Alsanie, Hussain Alyami, Sonam Shakya, Hamza Habeeballah, Osama Abdulaziz, Abdulwahab Alamri, Heba A. Alkhatabi, Raed I. Felimban, Abdulhameed Abdullah Alhabeeb, Moamen S. Refat and Ahmed Gaber
The drug barbital (Bar) has a strong sedative?hypnotic effect. The intermolecular charge transfer compounds associated with the chemical reactions between Bar and some p acceptors, such as 2,6-dibromoquinone-4-chloroimide (DBQ), tetracyanoquinodimethane ...
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Siyuan Nie, Wei Shen, Shengnan Shen, Hui Li, Yuanhui Pan, Yuechang Sun, Yinghua Chen and Haiqin Qi
Phosphorus is regarded as the best substitutional donor for n-type diamonds. However, because of vacancy-related complexes, H-related complexes, and other defects in P-doped diamonds, obtaining n-type diamonds with satisfying properties is challenging. I...
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Ágnes Nagy
The density functional theory proposed earlier for excited states of Coulomb systems is discussed. The localized Hartree?Fock (LHF) and the Krieger, Li, and Iafrate (KLI) methods combined with correlation are generalized for excited states. Illustrative ...
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Tommaso Nottoli and Filippo Lipparini
A recent computational paper (Kalita et al., Phys. Chem. Chem. Phys. 2020, 22, 24178?24180) reports the existence of a quadruple bond between a carbon and an iron atom in the FeC(CO)3" role="presentation" style="position: relative;">33
3
molecule. In th...
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Konstantin P. Katin, Valeriy B. Merinov, Alexey I. Kochaev, Savas Kaya and Mikhail M. Maslov
We combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N4 ÷ N120 fullerene-like nitrogen cages. The stability of the cages was evaluated in terms of the activat...
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Konstantin Grishakov, Konstantin Katin and Mikhail Maslov
Quantum?chemical calculations of the electronic characteristics of carbon and boron-doped silicon polyprismanes were carried out, and the atomic hydrogen adsorption on these structures was analyzed. It was established that silicon polyprismanes doped wit...
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Jerwin Jay E. Taping, Junie B. Billones and Voltaire G. Organo
Nickel(II) complexes of mono-functionalized pyridine-tetraazamacrocycles (PyMACs) are a new class of catalysts that possess promising activity similar to biological peroxidases. Experimental studies with ABTS (2,2'-azino-bis(3-ethylbenzothiazoline-6-sulf...
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Sergio Brutti
Novel electrolyte solvents for aprotic secondary batteries based on Li, Na or other alkaline/alkaline metal elements.
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Alexander Landa, Per Söderlind, Emily E. Moore and Aurelien Perron
YCo5 permanent magnet exhibits high uniaxial magnetocrystalline anisotropy energy and has a high Curie temperature. These are good properties for a permanent magnet, but YCo5 has a low energy product, which is notably insufficient for a permanent magnet....
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Gaoxue Wang, Enrique R. Batista and Ping Yang
The fluorite structured actinide dioxides (AnO2), especially UO2, are the most common nuclear fuel materials. A comprehensive understanding of their surface chemistry is critical because of its relevance to the safe handling, usage, and storage of nuclea...
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Pengcheng Nie, Chengyong Cai, Fangfang Qu, Lei Lin, Tao Dong and Yong He
Identification and detection of pesticide residues in crops.
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Dongpeng Zhao, Qiuchen Lu, Runzhou Su, Yuanzuo Li and Meiyu Zhao
The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with Jsc" role="presentation">??????Jsc
J
s
c
of 5.480 mA·cm-2, Voc" role="presentat...
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Punitha Thambidurai, Vinodhini Raja, Saranya Ashokapuram Selvam, Moorthy Kannaiyan and Gnanendra Shanmugam
The fungal keratitis (FK) infections that cause cornea inflammations are more virulent than other bacterial keratitis infections and remain one of the most ethereal and challenging infections for ophthalmologists to diagnose and treat. Thus, the urgency ...
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