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Full-Text Articles in Physical Sciences and Mathematics
Effect Of Mono-Vacant Defects On The Adsorption Properties Of Deep Eutectic Solvents Onto Hexagonal Boron-Nitride Nanoflakes, Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John F. Trant
Effect Of Mono-Vacant Defects On The Adsorption Properties Of Deep Eutectic Solvents Onto Hexagonal Boron-Nitride Nanoflakes, Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John F. Trant
Chemistry and Biochemistry Publications
Hexagonal boron nitride is a promising material for a variety of electronic, optical, and material science applications. Both the synthesis of the material through exfoliation, and its various applications almost inevitably require its solvation. Deep eutectic solvents (DES) are extremely useful solvents for these types of applications due to their non-volatility, inflammability, biocompatibility, and reasonable cost. There are many different deep eutectic solvents available, and their suitability for any given application is particularly dependent on the specific of their structure. DES have been examined computationally for use with boron nitride, but these calculations use idealized, perfect boron nitride sheets instead …
A Dft Study Of The Adsorption Of Deep Eutectic Solvents Onto Graphene And Defective Graphene Nanoflakes, Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John F. Trant
A Dft Study Of The Adsorption Of Deep Eutectic Solvents Onto Graphene And Defective Graphene Nanoflakes, Mehdi Shakourian-Fard, S. Maryamdokht Taimoory, Hamid Reza Ghenaatian, Ganesh Kamath, John F. Trant
Chemistry and Biochemistry Publications
The interaction of four deep choline chloride-derived eutectic solvents (DESs) with both graphene nanoflakes (GNF) and its defective double-vacancy and Stone–Wales forms (DV-GNF and SW-GNF), was evaluated using density functional theory (DFT). The presence of defects increases the adsorption energy of DESs, following the order DES∩DV-GNF > DES∩SW-GNF > DES∩GNF. Non-covalent interaction and energy decomposition analyses show that the interactions are noncovalent and dominated by dispersive forces. Furthermore, we find that the presence of aromatic moieties in the DESs increases the van der Waals interactions with the surfaces. These interactions decrease the HOMO-LUMO (Eg) energy gap of the surfaces and thus increase …
An Assessment Of Computational Methods For Calculating Accurate Structures And Energies Of Bio-Relevant Polysulfur/Selenium-Containing Compounds, Sahar Nikoo, Paul Meister, John Hayward, James Gauld
An Assessment Of Computational Methods For Calculating Accurate Structures And Energies Of Bio-Relevant Polysulfur/Selenium-Containing Compounds, Sahar Nikoo, Paul Meister, John Hayward, James Gauld
Chemistry and Biochemistry Publications
The heavier chalcogens sulfur and selenium are important in organic and inorganic chemistry, and the role of such chalcogens in biological systems has recently gained more attention. Sulfur and, to a lesser extent selenium, are involved in diverse reactions from redox signaling to antioxidant activity and are considered essential nutrients. We investigated the ability of the DFT functionals (B3LYP, B3PW91, ωB97XD, M06-2X, and M08-HX) relative to electron correlation methods MP2 and QCISD to produce reliable and accurate structures as well as thermochemical data for sulfur/selenium-containing systems. Bond lengths, proton affinities (PA), gas phase basicities (GPB), chalcogen–chalcogen bond dissociation enthalpies (BDE), …
A Multi-Scale Computational Study On The Mechanism Of Streptococcus Pneumoniae Nicotinamidase (Spnic), Bogdan F. Ion, Erum Kazim, James Gauld
A Multi-Scale Computational Study On The Mechanism Of Streptococcus Pneumoniae Nicotinamidase (Spnic), Bogdan F. Ion, Erum Kazim, James Gauld
Chemistry and Biochemistry Publications
Nicotinamidase (Nic) is a key zinc-dependent enzyme in NAD metabolism that catalyzes the hydrolysis of nicotinamide to give nicotinic acid. A multi-scale computational approach has been used to investigate the catalytic mechanism, substrate binding and roles of active site residues of Nic from Streptococcus pneumoniae (SpNic). In particular, density functional theory (DFT), molecular dynamics (MD) and ONIOM quantum mechanics/molecular mechanics (QM/MM) methods have been employed. The overall mechanism occurs in two stages: (i) formation of a thioester enzyme-intermediate (IC2) and (ii) hydrolysis of the thioester bond to give the products. The polar protein environment has a significant effect in stabilizing …