Orientation-Dependent Adsorption of Light Mercaptans on h‑BN Nanosheets: DFT Insights and Experimental Validation. [PDF]
ACS OmegaAleghafouri A +3 more
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Retraction notice to "Investigation on electronic structure, vibrational spectra, NBO analysis, and molecular docking studies of aflatoxins and selected emerging mycotoxins against wild-type androgen receptor" [Heliyon 7 (2021) e07544]. [PDF]
HeliyonAgwupuye JA +8 more
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Under ONIOM Layers: Analysis of BCR-ABL Enzyme Inhibitors Through Bond-Critical Points and Natural Orbitals. [PDF]
MoleculesRocha KML, Nascimento ÉCM, Martins JBL.
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Fundamental insights into the structural characteristic of dihydrogen-bonded complexes of C<sub>2</sub>H<sub>4-<i>n</i></sub> Cl <sub><i>n</i></sub> ⋯MgH<sub>2</sub> (<i>n</i> = 0, 1, 2, 3). [PDF]
RSC AdvFeng L +7 more
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A multiscale computational investigation for protection of carbon steel surface by pyrazolo-pyrimidine derivatives. [PDF]
Sci RepAwad MK, Halim WSA, Atlam FM, Fawzy MM.
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Quantum and molecular modelling of abrocitinib as a potential disruptor of cell polarity in colorectal cancer. [PDF]
Sci RepMathias GE +5 more
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Group-I lead oxide X<sub>2</sub>PbO<sub>3</sub> (X = Li, Na, K, Rb, and Cs) glass-like materials for energy applications: a hybrid-DFT study. [PDF]
RSC AdvZosiamliana R +7 more
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Mechanistically Driven Development of Kumada Catalyst-Transfer Polymerizations: A Rapid Injection NMR Study. [PDF]
ACS CatalKang S +7 more
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DFT investigation of boron- and zinc-doped C24 fullerenes as efficient nanosensors for molly detection. [PDF]
Sci RepGhazwani M, Hani U.
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Conservation of the Total Order of the Axial SiSi and N → Si Bonds in Oligosilanylsilatranes. [PDF]
ChemphyschemBelogolova EF +4 more
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