Selective recovery of lithium resources in salt lakes by polyacrylonitrile/ion-imprinted polymer: Synthesis, testing, and computation by Tao Ding, Qian Wu, Zhen Nie, Mianping Zheng, Yunsheng Wang, Donghui Yang

“…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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First-principles control of zeolite synthesis, transformations, and intergrowth by Schwalbe Koda, Daniel

“…This work provides a roadmap on how synthesis routes for zeolites can be controlled a priori using theory and computation.…”
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PROSPECTS FOR MEASURING NEUTRON-STAR MASSES AND RADII WITH X-RAY PULSE PROFILE MODELING by Psaltis, Dimitrios, Ozel, Feryal, Chakrabarty, Deepto

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Inferring Coupling Strengths of Mixed-mode Oscillations in Red Giant Stars Using Deep Learning by Siddharth Dhanpal, Othman Benomar, Shravan Hanasoge, Masao Takata, Subrata Kumar Panda, Abhisek Kundu

“…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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Jet Formation in 3D GRMHD Simulations of Bondi–Hoyle–Lyttleton Accretion by Nicholas Kaaz, Ariadna Murguia-Berthier, Koushik Chatterjee, Matthew T. P. Liska, Alexander Tchekhovskoy

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Ocellatuperoxides A–F, Uncommon Anti-Tumoral <i>γ</i>-Pyrone Peroxides from a Photosynthetic Mollusk <i>Placobranchus ocellatus</i> by Song-Wei Li, Qihao Wu, Heng Xu, Li-Gong Yao, Cheng Luo, Hong Wang, Hao Zhang, Xu-Wen Li, Yue-Wei Guo

“…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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<i>Hetero</i>-Diels-Alder Reactions of In Situ-Generated Azoalkenes with Thioketones; Experimental and Theoretical Studies by Grzegorz Mlostoń, Katarzyna Urbaniak, Malwina Sobiecka, Heinz Heimgartner, Ernst-Ulrich Würthwein, Reinhold Zimmer, Dieter Lentz, Hans-Ulrich Reissig

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Semantic influence of programming on the development of thinking of students: background, research and prospects by M. U. Mukasheva, Y. V. Payevskaya

“…Papert), elements of the theory of computation, theory of algorithms and programming (D. …”
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Radiation Transport Two-temperature GRMHD Simulations of Warped Accretion Disks by M. T. P. Liska, N. Kaaz, G. Musoke, A. Tchekhovskoy, O. Porth

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Dynamic Input/Output Automata: a Formal and Compositional Model for Dynamic Systems by Attie, Paul C., Lynch, Nancy A.

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Nanoscale thermal transport. II. 2003–2012 by Cahill, David G., Braun, Paul V., Chen, Gang, Clarke, David R., Fan, Shanhui, Goodson, Kenneth E., Keblinski, Pawel, King, William P., Mahan, Gerald D., Majumdar, Arun, Maris, Humphrey J., Phillpot, Simon R., Pop, Eric, Shi, Li

“…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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Multi-criteria divisible load scheduling in binary tree network by Ghanbari, Shamsollah

“…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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Weighing the Darkness. II. Astrometric Measurement of Partial Orbits with Gaia by Jeff J. Andrews, Katelyn Breivik, Chirag Chawla, Carl L. Rodriguez, Sourav Chatterjee

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Four problems in nonlinear Earth system dynamics by Arnscheidt, Constantin W.

“…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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The Materials genome : rapid materials screening for renewable energy using high-throughput density functional theory by Jain, Anubhav, Ph.D. Massachusetts Institute of Technology

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Preliminary Investigation of the Antibacterial Activity of Antitumor Drug 3-Amino-1,2,4-Benzotriazine-1,4-Dioxide (Tirapazamine) and its Derivatives by Evelina Polmickaitė-Smirnova, Jonas Šarlauskas, Kastis Krikštopaitis, Živilė Lukšienė, Zita Staniulytė, Žilvinas Anusevičius

“…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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A New Kilohertz Gravitational-wave Feature from Rapidly Rotating Core-collapse Supernovae by He-Feng Hsieh, Rubén Cabezón, Li-Ting Ma, Kuo-Chuan Pan

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Nozzle Shocks, Disk Tearing, and Streamers Drive Rapid Accretion in 3D GRMHD Simulations of Warped Thin Disks by Nicholas Kaaz, Matthew T. P. Liska, Jonatan Jacquemin-Ide, Zachary L. Andalman, Gibwa Musoke, Alexander Tchekhovskoy, Oliver Porth

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Quantum capacitances of transition metal-oxides (CoO, CuO, NiO, and ZnO) doped graphene oxide nanosheet: Insight from DFT computation by Idongesit J. Mbonu, Ernest E. Ekereke, Terkumbur E. Gber, Cookey Iyen, Ismail Hossain, Godwin O. Egah, Ernest C. Agwamba, Adedapo S. Adeyinka, Hitler Louis

“…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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Acetylacetone and imidazole coordinated Re(I) tricarbonyl complexes: Experimental, DFT studies, and molecular docking approach by Amanda-Lee E. Manicum, Hitler Louis, Ernest C. Agwamba, Chioma M. Chima, Wakopo J. Nzondomyo, SibusisoA. Sithole

“…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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