Theoretical Calculation into the Structures and MD Simulation of CL‐20/DNDA5 Cocrystal
Sign Up to like & getrecommendations! 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… read more here.
Keywords: dnda5; calculation structures; structures simulation; simulation dnda5 ... See more keywords
Microstructures and speciation of radionuclides in natural environment studied by advanced spectroscopy and theoretical calculation
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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.… read more here.
Keywords: radionuclides natural; theoretical calculation; natural environment; spectroscopy ... See more keywords
Comparison of Two Rhodamine-polyamine Polystyrene Solid-phase Fluorescence Sensors for Hg(II) Detection Based on Theoretical Calculation
Sign Up to like & getrecommendations! 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… read more here.
Keywords: polystyrene solid; solid phase; theoretical calculation; phase fluorescence ... See more keywords
Theoretical calculation guided electrocatalysts design: Nitrogen saturated porous Mo2C nanostructures for hydrogen production
Sign Up to like & getrecommendations! 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… read more here.
Keywords: guided electrocatalysts; calculation; electrocatalysts design; mo2c ... See more keywords
Theoretical calculation of selenium N-heterocyclic carbene compounds through DFT studies: Synthesis, characterization and biological potential
Sign Up to like & getrecommendations! 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… read more here.
Keywords: theoretical calculation; heterocyclic carbene; density functional; selenium ... See more keywords
Theoretical calculation of a full-dimensional ab initio potential energy surface and prediction of infrared spectra for Xe–CS2
Sign Up to like & getrecommendations! 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. read more here.
Keywords: energy surface; potential energy; calculation full; theoretical calculation ... See more keywords
Theoretical calculation of atomic spectrum for 1s23l4l′ states of beryllium-like ions
Sign Up to like & getrecommendations! 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… read more here.
Keywords: like ions; theoretical calculation; spectroscopy; beryllium like ... See more keywords
Digging force and power consumption during robotic excavation of cable shovel: experimental study and DEM simulation
Sign Up to like & getrecommendations! 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… read more here.
Keywords: cable; digging force; power consumption; theoretical calculation ... See more keywords
Research on Theoretical Calculation Methods of Photovoltaic Power Short-Circuit Current and Influencing Factors of Its Fault Characteristics
Sign Up to like & getrecommendations! 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… read more here.
Keywords: fault characteristics; voltage; power; photovoltaic power ... See more keywords
Flexible Theoretical Calculation of Loop Length and Area Density of Weft-Knitted Structures: Part II
Sign Up to like & getrecommendations! 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… read more here.
Keywords: length; weft knitted; theoretical calculation; knitted structures ... See more keywords