Conceptual DFT study of the local chemical reactivity of the dilysyldipyrrolones A and B intermediate melanoidins
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2244-x
Abstract: This computational study assessed 11 density functionals related to Def2TZVP basis sets, namely CAM-B3LYP, LC-$$\omega $$ωPBE, M11, M11L, MN12L, MN12SX, N12, N12SX, $$\omega $$ωB97, $$\omega $$ωB97X, and $$\omega $$ωB97XD, and the SMD solvation model for… read more here.
Keywords: study; density; local chemical; chemical ... See more keywords
Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3776-7
Abstract: The chemical reactivity of a set of borophosphines of the general formula R2B-G-PY2, where G is the connector group between the Lewis acidic site, a borane group, and the Lewis basic site, a phosphine fragment,… read more here.
Keywords: lewis acidity; reactivity; lewis basicity; acidity lewis ... See more keywords
Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3914-2
Abstract: AbstractIn this study, we propose new armchair single-walled nanotubes (SWNTs) for stable adsorption, increasing drug delivery performance and decreasing side effects of pro-carbazine (Pro-CB) anti-cancer in the framework of B3LYP/6-31 g*/Lanl2DZ level of theory. Indeed, doping… read more here.
Keywords: adsorption; drug; pro carbazine; anti cancer ... See more keywords
VOC characteristics, chemical reactivity and sources in urban Wuhan, central China
Sign Up to like & getrecommendations! Published in 2020 at "Atmospheric Environment"
DOI: 10.1016/j.atmosenv.2020.117340
Abstract: Abstract This paper presents the pollution levels, variation characteristics, chemical reactivity, source apportionment and potential source regions of 102 volatile organic compounds (VOCs) observed from 2017.4.26 to 2017.6.6 in urban Wuhan. The concentration of total… read more here.
Keywords: voc; pollution; characteristics chemical; urban wuhan ... See more keywords
Computational study of substituent effects on the physicochemical properties and chemical reactivity of selected antiparasitic 5-nitrofurans
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2018.06.089
Abstract: Abstract American Trypanosomiasis is a disease caused by the protozoan parasite Trypanosoma cruzi agent. Nifurtimox and benznidazole are effective drugs in the acute phase; however, are toxic and have adverse effects. Nonetheless, the nitroheterocycles are… read more here.
Keywords: physicochemical properties; substituent effects; reactivity; properties chemical ... See more keywords
Synthesis, crystal structure, vibrational spectral investigation, intermolecular interactions, chemical reactivity, NLO properties and molecular docking analysis on (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine: A combined experimental and theoretical study
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2021.130589
Abstract: Abstract In this research, we have compared theoretical and experimental results such as the molecular structure, vibration frequencies, UV-Vis, chemical shift values of 1H and 13C NMR of (E)-N-(4-nitrobenzylidene)-3-chlorobenzenamine (NBCA). The experimental data have been… read more here.
Keywords: intermolecular interactions; molecular docking; structure; chemical reactivity ... See more keywords
Intrinsic Chemical Reactivity of Silicon Electrode Materials: Gas Evolution
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DOI: 10.1021/acs.chemmater.0c00308
Abstract: In this work, we explore how the chemical reactivity toward an aprotic battery electrolyte changes as a function of lithium salt and silicon surface termination chemistry. The reactions are highly ... read more here.
Keywords: reactivity silicon; intrinsic chemical; chemistry; chemical reactivity ... See more keywords
Modification of the Interlayer Coupling and Chemical Reactivity of Multilayer Graphene through Wrinkle Engineering
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DOI: 10.1021/acs.chemmater.0c04799
Abstract: Wrinkles are special surface corrugations in two-dimensional materials, which can be used to tune their electronic, optical, and chemical properties. There have been many studies focusing on the wr... read more here.
Keywords: reactivity multilayer; modification interlayer; multilayer graphene; chemical reactivity ... See more keywords
Enhanced Chemical Reactivity of Graphene by Fermi Level Modulation
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DOI: 10.1021/acs.chemmater.8b01614
Abstract: Among various approaches to modify the electronic and chemical properties of graphene, functionalization is one of the most facile ways to tailor these properties. The rearranged structure with covalently bonded diazonium molecules exhibits distinct semiconducting… read more here.
Keywords: reactivity graphene; graphene; reactivity; fermi level ... See more keywords
Cooperative Effects of N-Doping and Ni(111) Substrate for Enhanced Chemical Reactivity of Graphene: The Case of CO and O2 Adsorption
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.9b08918
Abstract: While pristine graphene (G) is chemically inert, chemical doping is currently regarded as a leading strategy for fine-tuning both G electronic properties and reactivity towards adsorbed species. Following recent experimental work, we demonstrate that deposition… read more here.
Keywords: adsorption; graphene; reactivity; cooperative effects ... See more keywords
Computational peptidology approach to the study of the chemical reactivity and bioactivity properties of Aspergillipeptide D, a cyclopentapeptide of marine origin
Sign Up to like & getrecommendations! Published in 2022 at "Scientific Reports"
DOI: 10.1038/s41598-021-04513-z
Abstract: Aspergillipeptide D is a cyclic pentapeptide isolated from the marine gorgonian Melitodes squamata-derived fungus Aspergillus sp. SCSIO 41501 that it has been shown to present moderate activity against herpes virus simplex type 1 (HSV-1). Thus,… read more here.
Keywords: study; chemical reactivity; reactivity; bioactivity properties ... See more keywords