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Published in 2021 at "Crystal Research and Technology"
DOI: 10.1002/crat.202100107
Abstract: For studying the cocrystal cell structure and molecular dynamics (MD) simulation of CL‐20/DNDA5 (2,4‐dinitro‐2,4‐dinitropentane), cocrystal construction is predicted on ten kinds of space group of crystal cell. MD simulations are performed at the temperatures of…
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Keywords:
dnda5;
calculation structures;
structures simulation;
simulation dnda5 ... See more keywords
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Published in 2017 at "Science China Chemistry"
DOI: 10.1007/s11426-017-9039-2
Abstract: The environmental behavior of radionuclides is mainly dependent on their speciation and microstructures at solid particles. The speciation and microstructures of radionuclides at molecular level can be achieved from advanced spectroscopy techniques and theoretical calculations.…
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Keywords:
radionuclides natural;
theoretical calculation;
natural environment;
spectroscopy ... See more keywords
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Published in 2019 at "Chemical Research in Chinese Universities"
DOI: 10.1007/s40242-019-9258-3
Abstract: Two novel rhodamine-based polystyrene solid-phase fluorescence sensors PS-PA-I and PS-PA-II with different lengths of polyamines were synthesized for Hg(II) determination. The detection mechanism involving the Hg(II) chelation-induced spirocycle open of rhodamine was proposed with the…
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Keywords:
polystyrene solid;
solid phase;
theoretical calculation;
phase fluorescence ... See more keywords
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Published in 2019 at "Applied Catalysis B: Environmental"
DOI: 10.1016/j.apcatb.2019.117891
Abstract: Abstract Herein, based on our DFT-calculation, it is the first time to uncover the fact that the catalytic property of Mo2C is related to the concentration of doped-N atoms which plays a critical role in…
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Keywords:
guided electrocatalysts;
calculation;
electrocatalysts design;
mo2c ... See more keywords
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Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127462
Abstract: Abstract N-heterocyclic carbene (NHC) is one of the significant class of compounds in the organometallic chemistry. Strong sigma donating property and weak pi-accepting property of NHC makes it prominent, so that they can interact with…
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Keywords:
theoretical calculation;
heterocyclic carbene;
density functional;
selenium ... See more keywords
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Published in 2019 at "RSC Advances"
DOI: 10.1039/c9ra03782a
Abstract: Contour plot (in cm−1) of the averaged intermolecular potential energy surface for Xe–CS2 with CS2 at the ν1 + ν3 excited state.
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Keywords:
energy surface;
potential energy;
calculation full;
theoretical calculation ... See more keywords
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Published in 2019 at "Spectroscopy Letters"
DOI: 10.1080/00387010.2019.1615955
Abstract: Abstract Using the saddle-point variation and saddle-point complex-rotation methods, energies, radiative, and Auger rates are calculated for the doubly-excited states 1s23l4l′ of beryllium-like ions. The total wave function is expanded by the restricted variation method…
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Keywords:
like ions;
theoretical calculation;
spectroscopy;
beryllium like ... See more keywords
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Published in 2020 at "International Journal of Mining, Reclamation and Environment"
DOI: 10.1080/17480930.2020.1723823
Abstract: ABSTRACT Cable shovels are on the top priority of the most widely used machinery in open-pit mining industry, the automation of which offers great potential to improve both production efficiency and equipment reliability. Rational evaluations…
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Keywords:
cable;
digging force;
power consumption;
theoretical calculation ... See more keywords
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Published in 2019 at "Energies"
DOI: 10.3390/en12020316
Abstract: With the substantial increase in the capacity of grid-connected photovoltaic (PV) power, the adverse effects of its complex fault characteristics on grid relay protection are increasingly highlighted. Based on the introduction of the topology and…
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Keywords:
fault characteristics;
voltage;
power;
photovoltaic power ... See more keywords
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Published in 2021 at "Materials"
DOI: 10.3390/ma14174988
Abstract: A simple and flexible method for theoretical calculation of the main structural parameters of various weft-knitted fancy and combined patterns is presented in this article. It is especially important for patterns containing different elements, such…
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Keywords:
length;
weft knitted;
theoretical calculation;
knitted structures ... See more keywords