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461
Selective recovery of lithium resources in salt lakes by polyacrylonitrile/ion-imprinted polymer: Synthesis, testing, and computation
Published 2022-09-01“…The adsorption mechanism was revealed by Fourier transform infrared (FT-IR) spectroscopy and scanning electron microscopy (SEM), combined with density functional theory (DFT) computation. The mechanism analysis indicated that the charge transfer occurred between the surface functional groups and metal ions in the adsorption process. …”
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462
First-principles control of zeolite synthesis, transformations, and intergrowth
Published 2023“…This work provides a roadmap on how synthesis routes for zeolites can be controlled a priori using theory and computation.…”
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Thesis -
463
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464
Inferring Coupling Strengths of Mixed-mode Oscillations in Red Giant Stars Using Deep Learning
Published 2023-01-01“…These results are in closer agreement with calculations of stellar-evolution models than prior estimates, further underscoring the remarkable success of stellar evolution theory and computation. Additionally, we show that the uncertainty in measuring period spacing increases rapidly with diminishing coupling strength.…”
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465
Jet Formation in 3D GRMHD Simulations of Bondi–Hoyle–Lyttleton Accretion
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466
Ocellatuperoxides A–F, Uncommon Anti-Tumoral <i>γ</i>-Pyrone Peroxides from a Photosynthetic Mollusk <i>Placobranchus ocellatus</i>
Published 2022-09-01“…Extensive spectroscopic analysis, single crystal X-ray diffraction analysis, ECD- (electronic circular dichroism) comparison, and TDDFT (time-dependent density functional theory) ECD computation were used to determine the structures and absolute configurations of new compounds. …”
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467
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468
Semantic influence of programming on the development of thinking of students: background, research and prospects
Published 2020-03-01“…Papert), elements of the theory of computation, theory of algorithms and programming (D. …”
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469
Radiation Transport Two-temperature GRMHD Simulations of Warped Accretion Disks
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470
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471
Nanoscale thermal transport. II. 2003–2012
Published 2015“…This review emphasizes developments in experiment, theory, and computation in the past ten years and summarizes the present status of the field. …”
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472
Multi-criteria divisible load scheduling in binary tree network
Published 2016“…Based on the divisible load theory, the computation and communication can be divided into some arbitrary independent parts, in which each part can be processed independently by a processor. …”
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Thesis -
473
Weighing the Darkness. II. Astrometric Measurement of Partial Orbits with Gaia
Published 2023-01-01Get full text
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474
Four problems in nonlinear Earth system dynamics
Published 2024“…I find a persistent tendency towards extreme warming rather than cooling events, and that extremes are strongly non-Gaussian. Through theory and computation, I suggest a simple explanation: the carbon cycle fluctuates more when it is warmer. …”
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Thesis -
475
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476
Preliminary Investigation of the Antibacterial Activity of Antitumor Drug 3-Amino-1,2,4-Benzotriazine-1,4-Dioxide (Tirapazamine) and its Derivatives
Published 2020-06-01“…No reliable relationships were established between activities and the electron-accepting potencies of the whole set of studied compounds, while the activities of TPZ drug (<b>1</b>) and the structurally uniform set of molecules (<b>2</b>–<b>6</b>) were found to increase with an increase in their electron-accepting potencies obtained by means of density functional theory (DFT) computation. A greater steric, lipophilic and polar nature of the substituents led to a lower activity of the compounds. …”
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477
A New Kilohertz Gravitational-wave Feature from Rapidly Rotating Core-collapse Supernovae
Published 2024-01-01Get full text
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478
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479
Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation
Published 2024-06-01“…Density functional theory (DFT) computation has been utilized to explore the effects of the transition metal oxides: CoO, CuO, NiO, and ZnO doping on the electronic properties, structural, and quantum capacitances of graphene oxide nanosheet. …”
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480
Acetylacetone and imidazole coordinated Re(I) tricarbonyl complexes: Experimental, DFT studies, and molecular docking approach
Published 2023-06-01“…The theoretical investigation was carried out within the framework of density functional theory (DFT) computation at the ωB97XD/Gen/6–311++G (d,p)/LanL2DZ level of theory. …”
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