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A DFT study of the adsorption behavior and sensing properties of CO gas on monolayer MoSe2 in CO2-rich environment
ContextCarbon monoxide, also known as the “silent killer,” is a colorless, odorless, tasteless, and non-irritable gas that, when inhaled, enters the...
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Structural and molecular dynamics simulation studies of CBL-interacting protein kinase CIPK and its complexes related to plant salinity stress
ContextCalcium-dependent signaling in plants is responsible for several major cellular events, including the activation of the salinity-responsive...
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PromptSMILES: prompting for scaffold decoration and fragment linking in chemical language models
SMILES-based generative models are amongst the most robust and successful recent methods used to augment drug design. They are typically used for...
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Interfacial energy-mediated bulk transport across artificial cell membranes
The construction of synthetic cells that exhibit some of the complex behaviors of biological cells is a fundamental challenge. A major bottleneck is...
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Intraspecific and monotone enzyme catalysis with oscillatory substrate and inhibitor supplies
Enzyme catalysis in reactors for industrial applications usually require an external intervention of the species involved in the chemical reactions....
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Comparison of various core electron treatments for studying the properties of II-VI quantum dots and their bulk counterparts: a DFT study
Quantum dots (QDs) have attracted significant interest because of their tunable bandgaps, which enable numerous applications in fields such as...
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Mechanism, thermochemistry, and kinetics of formation of PhC(O)H and HOPhC(O)H during unimolecular decomposition of P-PhC(O2•)HPhOH
ContextBisphenols are one of the main components of bio-oil, produced during the pyrolysis of lignin-containing biomass. Synthetic bisphenols are...
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Properties of Ti2CO2 and Ti2CO2/G heterostructures as anodes of sodium-ion batteries by first-principles study
In this study, the geometric and electronic properties of Ti2CO2 and Ti2CO2/G heterostructures as anode materials for sodium-ion batteries were...
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A very efficient and sophisticated fourteenth-order phase-fitting method for addressing chemical issues
Applying a method with vanished phase–lag might potentially eliminate the phase–lag and its first, second, and third derivatives. Improving algebraic...
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Investigating the potential of monocyclic B9N9 and C18 rings for the electrochemical sensing, and adsorption of carbazole-based anti-cancer drug derivatives: DFT-based first-principle study
ContextFor the first time, the use of monocyclic rings C 18 and B 9 N 9 as sensors for the sensing of carbazole-based anti-cancer drugs, such as...
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Computational studies on a selection of phosphite esters as antioxidants for polymeric materials
ContextPhosphite esters, a class of organo-phosphorus compounds, are widely used as non-discolouring antioxidants in many polymeric products. Apart...
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Effects of isotropic stress on the band structure elastic, optical, thermal, and x-ray diffraction properties of TiSnO3
BackgroundCubic perovskite titanium stannous oxide (TiSnO3) is a promising material for various applications due to its functional properties....
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Application of machine reading comprehension techniques for named entity recognition in materials science
Materials science is an interdisciplinary field that studies the properties, structures, and behaviors of different materials. A large amount of...
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Ab initio investigation on the mechanism of SO2 activation by P/B intermolecular frustrated Lewis pairs
ContextIn silico study investigates the activation of sulfur dioxide by newly designed frustrated Lewis pairs, i.e., [P( t Bu) 3 …B(C 2 NBSHF 2 ) 3 ], where...
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Impact of do** with organic dopants and mixed do** with alkali metals and organic dopants on the absorption, electronic, optoelectronic, thermodynamic and nonlinear optical properties of dibenzo[b,def]chrysene in gaseous media: DFT and TD-DFT studies
ContextIn this study, we evaluate the geometrical, absorption, optoelectronic, electronic, nonlinear optical (NLO) and thermodynamic properties of...
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Exploring Bacillus species xylanases for industrial applications: screening via thermostability and reaction modelling
ContextXylanases derived from Bacillus species hold significant importance in various large-scale production sectors, with increasing demand driven...
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Impact of SOFC anode carbon deposition and hydrogen adsorption on the cell performance by molecular simulation
ContextThis study primarily investigates the changes in carbon adsorption capacity and hydrogen adsorption capacity on the anode catalyst surface...
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Investigating the optical properties and electronic structure of gallium phosphide nanotubes doped with arsenic via implementing first-principles calculations
ContextThis study investigates the impact of arsenic do** on the optical characteristics and electronic structure of zigzag (8, 0) and armchair (4,...
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Novel two-dimensional HfSi2N4 monolayer with excellent bandgap modulation and electronic properties modulation
AbstractThe bandgap modulation and electronic properties modulation of two-dimensional HfSi 2 N 4 monolayer induced by strain, electric field and...
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HPLC–MS/MS authentication of the eighteenth century liquorice drug remains and mass spectrometry of selected liquorice-specific compounds
In this work, more than 200-year-old historical remains of liquorice root powder and a current liquorice root as a reference material were analyzed...
