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Are analysts doing method validation in liquid chromatography?
(2015-06-22)
Method validation is being applied in the reported analytical methods for decades. Even before this protocol was defined, authors already somehow validated their methods without full awareness. They wished to assure the ...
Chloride-Induced Thickness Control in CdSe Nanoplatelets
(ACS Publications, 2018)
Current colloidal synthesis methods for CdSe
nanoplatelets (NPLs) routinely yield samples that emit, in
discrete steps, from 460 to 550 nm. A significant challenge lies
with obtaining thicker NPLs, to further widen the ...
Synthesis, Structure, and Gas-Phase Fragmentation of Trinuclear Mo3S4 Clusters Bearing Aminophosphine Ligands: A Combined Experimental and Theoretical Study
(Wiley, 2016-10-05)
Aminophosphine [Mo3S4X3(edpp)3]+ cluster complexes, 1+ (X = Cl) and 2+ (X = Br) {edpp = (2-aminoethyl)diphenylphosphine} have been quantitatively prepared by treating the [Mo3S7X6]2– anion with the edpp ligand in a one-pot ...
QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
(American Chemical Society, 2019)
The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the ...
Benchmarking Quantum Mechanics/Molecular Mechanics (QM/MM) Methods on the Thymidylate Synthase-Catalyzed Hydride Transfer
(American Chemical Society, 2017-02)
Given the ubiquity of hydride-transfer reactions in enzyme-catalyzed processes, identifying the appropriate computational method for evaluating such biological reactions is crucial to perform theoretical studies of these ...
Toward an Understanding of the Growth of Ag Filaments on a-.Ag2WO4 and Their Photoluminescent Properties: A Combined Experimental and Theoretical Study
(American Chemical Society, 2013-12)
A combined experimental and theoretical study was conducted on the structure and electronic properties of α-Ag2WO4 to clarify the nucleation and growth processes of Ag filaments on α-Ag2WO4 crystals induced by electron ...
Binding Analysis of Some Classical Acetylcholinesterase Inhibitors: Insights for a Rational Design Using Free Energy Perturbation Method Calculations with QM/MM MD Simulations
(American Chemical Society, 2017-04)
In the present study, the binding free energy of some classical inhibitors (DMT, DNP, GNT, HUP, THA) with acetylcholinesterase (AChE) is calculated by means of the free energy perturbation (FEP) method based on hybrid ...
Insight into Copper-Based Catalysts: Microwave-Assisted Morphosynthesis, In Situ Reduction Studies, and Dehydrogenation of Ethanol
(Wiley, 2011)
Copper-based catalysts obtained by microwave-assisted morphosynthesis were correlated with the dehydrogenation of ethanol. The degree of reduction was monitored using time-resolved in situ XANES during TPR under H2. A ...
Connecting structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo complemented by DFT calculations
(Elsevier, 2018-12-15)
The present join experimental and theoretical work provides in-depth understanding on the relationship among structural, optical, and electronic properties and photocatalytic activity of Ag3PO4:Mo microcrystals. We prepared ...
Laser-induced formation of bismuth nanoparticles
(Royal Society of Chemistry, 2018)
In the current communication, the synthesis of metallic Bi nanoparticles
with coexisting crystallographic structures (rhombohedral,
monoclinic, and cubic) obtained via direct femtosecond laser irradiation
of NaBiO3 is ...