Hydration of ion exchangers: Thermodynamics and quantum chemistry calculations. III. The state of the proton and water molecules in hydrogen form of sulfostyrene ion exchangers

2016 ◽  
Vol 102 ◽  
pp. 156-164 ◽  
Author(s):  
Vladimir Soldatov ◽  
Vladimir Zelenkovskii ◽  
Eugeny Kosandrovich
Keyword(s):  
Quantum Chemistry ◽  
The State ◽  
Water Molecules ◽  
Ion Exchangers ◽  
Hydrogen Form ◽  
Quantum Chemistry Calculations

Hydration of ion exchangers: Thermodynamics and quantum chemistry calculations

2013 ◽  
Vol 73 (5) ◽  
pp. 737-744 ◽  
Author(s):  
Vladimir Soldatov ◽  
Sergej Pristavko ◽  
Vladimir Zelenkovskii ◽  
Eugeny Kosandrovich
Keyword(s):  
Quantum Chemistry ◽  
Ion Exchangers ◽  
Quantum Chemistry Calculations

Novel thermally activated delayed fluorescence materials by high-throughput virtual screening: going beyond donor–acceptor design

2021 ◽  
Vol 9 (9) ◽  
pp. 3324-3333 ◽  
Author(s):  
Ke Zhao ◽  
Ömer H. Omar ◽  
Tahereh Nematiaram ◽  
Daniele Padula ◽  
Alessandro Troisi
Keyword(s):  
Virtual Screening ◽  
Quantum Chemistry ◽  
High Throughput ◽  
Delayed Fluorescence ◽  
Thermally Activated Delayed Fluorescence ◽  
Thermally Activated ◽  
Quantum Chemistry Calculations ◽  
Donor Acceptor ◽  
Molecular Semiconductors ◽  
High Throughput Virtual Screening

125 potential TADF candidates are identified through quantum chemistry calculations of 700 molecules derived from a database of 40 000 molecular semiconductors. Most of them are new and some do not belong to the class of donor–acceptor molecules.

scholarly journals Adsorption and Desorption Mechanisms of Rare Earth Elements (REEs) by Layered Double Hydroxide (LDH) Modified with Chelating Agents

2019 ◽  
Vol 9 (22) ◽  
pp. 4805 ◽  
Author(s):  
Shuang Zhang ◽  
Naoki Kano ◽  
Kenji Mishima ◽  
Hirokazu Okawa
Keyword(s):  
Rare Earth ◽  
Quantum Chemistry ◽  
Rare Earth Elements ◽  
Adsorption Capacity ◽  
Density Functional ◽  
Stable State ◽  
Experimental Result ◽  
Adsorption And Desorption ◽  
Adsorption Affinity ◽  
Quantum Chemistry Calculations

In order to obtain the adsorption mechanism and adsorption structures of Rare Earth Elements (REEs) ions adsorbed onto layered double hydroxides (LDH), the adsorption performance of LDH and ethylenediaminetetraacetic acid (EDTA) intercalated LDH for REEs was investigated by batch experiments and regeneration studies. In addition to adsorption capacity, the partition coefficient (PC) was also evaluated to assess their true performance metrics. The adsorption capacity of LDH increases from 24.9 μg·g−1 to 145 μg·g−1 for Eu, and from 20.8 μg·g−1 to 124 μg·g−1 for La by intercalating EDTA in this work; and PC increases from 45.5 μg·g−1·uM−1 to 834 μg·g−1·uM−1 for Eu, and from 33.6 μg·g−1·μM−1 to 405 μg·g−1·μM−1 for La. Comparison of the data indicates that the adsorption affinity of EDTA-intercalated LDH is better than that of precursor LDH no matter whether the concept of adsorption capacity or that of the PC was used. The prepared adsorbent was characterized by XRD, SEM-EDS and FT-IR techniques. Moreover, quantum chemistry calculations were also performed using the GAUSSIAN09 program package. In this calculation, the molecular locally stable state structures were optimized by density functional theory (DFT). Both the quantum chemistry calculations and the experimental data showed that REEs ions adsorbed by EDTA-intercalated LDH are more stable than those adsorbed by precursor LDH. Furthermore, the calculation results of adsorption and desorption rates show that adsorption rates are larger for Eu(III) than for La(III), which agrees with the experimental result that Eu(III) has a higher adsorption ability under the same conditions. The LDHs synthesized in this work have a high affinity for removing REEs ions.

scholarly journals Quantum Chemistry Calculations on Binding Energies and Orbital Localization of Excitons in Organic Photovoltaic Semiconductors

2013 ◽  
Vol 25 (14) ◽  
pp. 8190-8194
Author(s):  
Hui Cao ◽  
Chaozhi Zhang ◽  
Tiancheng Feng ◽  
Jingjing Chen ◽  
Chenbo Fei ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Binding Energies ◽  
Organic Photovoltaic ◽  
Quantum Chemistry Calculations
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