Computational Screening and Exploration of Disease‐Associated Genes in Alzheimer's Disease
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Cellular Biochemistry"
DOI: 10.1002/jcb.25806
Abstract: Alzheimer's is a neurodegenerative disease affecting large populations worldwide characterized mainly by progressive loss of memory along with various other symptoms. The foremost cause of the disease is still unclear, however various mechanisms have been… read more here.
Keywords: screening exploration; disease; computational screening; disease associated ... See more keywords
Recent advances, opportunities, and challenges in high-throughput computational screening of MOFs for gas separations
Sign Up to like & getrecommendations! Published in 2020 at "Coordination Chemistry Reviews"
DOI: 10.1016/j.ccr.2020.213470
Abstract: Abstract In the last two decades, metal organic frameworks (MOFs) have gained significant attention as adsorbent and membrane materials for gas separations. Due to the large number and diversity of existing MOFs, identifying the best… read more here.
Keywords: gas; computational screening; gas separations; throughput computational ... See more keywords
Computational screening of bulk materials with intrinsic intermediate band
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2018.11.030
Abstract: Abstract Intermediate band compounds are promising high-efficiency materials for solar cells. Besides that, they also show unusual properties that make them interesting from a fundamental point of view. In this work, we create a series… read more here.
Keywords: intermediate bands; intrinsic intermediate; computational screening; intermediate band ... See more keywords
Computational screening carbon-based adsorbents for CH4 delivery capacity
Sign Up to like & getrecommendations! Published in 2019 at "Fluid Phase Equilibria"
DOI: 10.1016/j.fluid.2019.05.007
Abstract: Abstract To put adsorbed natural gas for applicable vehicle fuel use, one has to achieve adequate delivery capacities of CH4 (the main component of natural gas) in porous adsorbent materials. A computational screen has been… read more here.
Keywords: computational screening; carbon based; capacity; delivery ... See more keywords
High-throughput computational screening of oxide double perovskites for optoelectronic and photocatalysis applications
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Energy Chemistry"
DOI: 10.1016/j.jechem.2020.08.046
Abstract: Abstract Oxide double perovskites A2B′B′′O6 are a class of emerging materials in the fields of optoelectronics and catalysis. Due to the chemical flexibilities of perovskite structures, there are multiple elemental combinations of cations A, B′,… read more here.
Keywords: oxide double; computational screening; double perovskites; throughput computational ... See more keywords
Computational Screening of Cathode Coatings for Solid-State Batteries
Sign Up to like & getrecommendations! Published in 2019 at "Joule"
DOI: 10.1016/j.joule.2019.02.006
Abstract: Summary Solid-state batteries are on the roadmap for commercialization as the next generation of batteries because of their potential for improved safety, power density, and energy density compared with conventional Li-ion batteries. However, the interfacial… read more here.
Keywords: state batteries; computational screening; coatings solid; solid state ... See more keywords
Computational screening and molecular design of anthracene-based semiconductors
Sign Up to like & getrecommendations! Published in 2018 at "Organic Electronics"
DOI: 10.1016/j.orgel.2018.06.041
Abstract: Abstract Anthracene derivatives constitute the active elements in high performance organic semiconductors and in order to find ubiquitous electronics applications, the investigation of new materials with high stability and mobilities is critical. Despite the versatility… read more here.
Keywords: anthracene derivatives; anthracene; computational screening; high performance ... See more keywords
Computational Screening of Nanoporous Materials for Hexane and Heptane Isomer Separation
Sign Up to like & getrecommendations! Published in 2017 at "Chemistry of Materials"
DOI: 10.1021/acs.chemmater.7b01565
Abstract: Computational high-throughput screening was carried out to assess a large number of experimentally reported metal–organic frameworks (MOFs) and zeolites for their utility in hexane isomer separation. Through the work, we identified many MOFs and zeolites… read more here.
Keywords: screening nanoporous; isomer; isomer separation; computational screening ... See more keywords
Computational Screening of Lewis Acid Catalysts for the Ene Reaction between Maleic Anhydride and Polyisobutylene
Sign Up to like & getrecommendations! Published in 2020 at "Industrial & Engineering Chemistry Research"
DOI: 10.1021/acs.iecr.0c04860
Abstract: Polyisobutenyl succinic anhydrides (PIBSAs) and their succinimide derivatives are one of the most important additives in lubricant and fuel formulations. These additives are commonly synthesized th... read more here.
Keywords: catalysts ene; lewis acid; ene reaction; computational screening ... See more keywords
Rapid Multiscale Computational Screening for OLED Host Materials.
Sign Up to like & getrecommendations! Published in 2019 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.8b16225
Abstract: The design of new host materials for phosphorescent organic light emitting diodes (OLEDs) is challenging because several physical property requirements must be met simultaneously. A triplet energy ( ET) higher than that of the chosen… read more here.
Keywords: rapid multiscale; multiscale computational; computational screening; host ... See more keywords
Computational Screening of Single and Di-Atom Catalysts for Electrochemical CO2 Reduction
Sign Up to like & getrecommendations! Published in 2022 at "ACS Catalysis"
DOI: 10.1021/acscatal.1c05750
Abstract: Supported single atom catalysts on defected graphene show great potential for electrochemical reduction of CO2 to CO. In this study, we perform a computational screening of single and di-atom catalysts (MNCs and FeMNC respectively) with… read more here.
Keywords: atom; single atom; computational screening; atom catalysts ... See more keywords