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Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution
This article discusses potential problems if the widely-applied MP2 approach is used in such situations with basis sets of insufficient size.
Assembling Artificial Photosynthetic Models in Water Using β-Cyclodextrin-Conjugated Phthalocyanines as Building Blocks
Article describes how two water-soluble zinc(II) phthalocyanines substituted with two or four permethylated β-cyclodextrin (β-CD) moieties at the α positions have been utilized as building blocks for the construction of artificial photosynthetic models in water. The hydrophilic and bulky β-CD moieties not only can increase the water solubility of the phthalocyanine core and prevent its stacking in water but can also bind with a tetrasulfonated zinc(II) porphyrin (ZnTPPS) and/or sodium 2-anthraquinonesulfonate (AQ) in water through host–guest interactions.
Bioinspired Synthesis of Silver Nanoparticles for the Remediation of Toxic Pollutants and Enhanced Antibacterial Activity
Article asserts that this research presents a novel and environmentally friendly approach for the synthesis of multifunctional nanobiocomposites for the efficient removal of toxic heavy metal and dye, as well as the disinfection of wastewater microorganisms. The synthesized bioinspired nanocomposite KAC-CS-AgNPs could be an innovative solution for effective and sustainable wastewater treatment and has great potential for commercial applications.
Correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane
Article on the correlation and prediction of partition coefficients between the gas phase and water, and the solvents dodecane and undecane.
Energetics of the N-O Bonds in 2-Hydroxyphenazine-di-N-oxide
Article on energetics of the N-O bonds in 2-hydroxyphenazine-di-N-oxide.
Experimental and Kinetic Modeling Study of Acetylene Oxidation at High Pressure
Article describing a detailed chemical kinetic model for oxidation of acetylene at intermediate temperatures and high pressure that was developed and evaluated experimentally.
An experimental and modeling study on auto-ignition kinetics of ammonia/methanol mixtures at intermediate temperature and high pressure
Article describes how a rapid compression machine has been applied to measure the ignition delay times of NH3/CH3OH mixtures covering pressures of 20 and 40 bar, equivalence ratios of 0.5, 1.0 and 2.0, and temperatures between 845 and 1100 K. Analysis of the pressure profiles shows three distinct ignition modes for NH3/CH3OH mixtures, facilitated by the pre-ignition heat release from NH3 consumption. A detailed mechanism for ignition of NH3/CH3OH fuel blends has been developed, capable of reproducing the ignition behavior of mixtures with reasonable accuracy.
Genetic Mutations in the S-loop of Human Glutathione Synthetase: Links Between Substrate Binding, Active Site Structure and Allostery
This article uses molecular dynamics simulations and experimental point mutations to probe the role of S-loop residues in tertiary structure, substrate binding, and allosteric communication.
The hydrogen bond properties of water from 273 K to 573 K; equations for the prediction of gas-water partition coefficients
Article on the hydrogen bond properties of water from 273 K to 573 K and equations for the prediction of gas-water partition coefficients.
Kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene
Article on kinetic and modeling studies of the reaction of hydroxyl radicals with tetrachloroethylene.
[Review] Chemistry of Advanced Materials: An Overview
This article reviews the book "Chemistry of Advanced Materials: An Overview," edited by Leonard V. Interrante and Mark J. Hampden-Smith.
Role of quantum confinement and interlayer coupling in CrI3-graphene magnetic tunnel junctions
Article presents a combination of first principles and quantum ballistic transport calculations to shed important insights from an atomistic viewpoint on the underlying mechanisms governing spin transport in graphene/ CrI₃ junctions.
Solubility of Anthracene in Multicomponent Solvent Mixtures Containing Propanol, Butanol, and Alkanes
Article on the solubility of anthracene in multicomponent Solvent Mixtures Containing Propanol, Butanol, and Alkanes.
Solubility of Anthracene in Ternary 2,2,4-Trimethylpentane + Propanol + 1-Pentanol and 2,2,4-Trimethylpentane + Butanol + 1-Pentanol Mixtures
Article on the solubility of anthracene in ternary 2,2,4-trimethylpentane + propanol + 1-pentanol and 2,2,4-trimethylpentane + butanol + 1-pentanol mixtures.
Solubility of Anthracene in Ternary 2-Butoxyethanol + Alkane + Propanol Solvent Mixtures
Article on the solubility of anthracene in ternary 2-butoxyethanol + alkane + propanol solvent mixtures.
Solubility of Anthracene in Ternary Methyl tert-Butyl Ether + Alcohol + 2,2,4-Trimethylpentane Solvent Mixtures at 298.15 K
Article on the solubility of anthracene in ternary methyl tert-butyl ether + alcohol + 2,2,4-trimethylpentane solvent mixtures at 298.15 K.
Solubility of Anthracene in Ternary Methyl tert-Butyl Ether + Alcohol + Heptane Solvent Mixtures at 298.15 K
Article on the solubility of anthracene in ternary methyl tert-butyl ether + alcohol + heptane solvent mixtures at 298.15 K.
Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods, Groups 11 and 12 Transition Metals
Article discussing the stability studies of transition-metal linkage isomers using quantum mechanical methods and groups 11 and 12 transition metals.
Surface core-level binding energy shifts for MgO(100)
This article presents theoretical and experimental results for the surface core-level binding energy, BE, shifts, SCLS, for MgO(100) and the anomalous O(1s) SCLS is interpreted in terms of the surface electronic structure.
The transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate; descriptors for pyridinium cations
Article on the transfer of neutral molecules, ions and ionic species from water to ethylene glycol and to propylene carbonate and descriptors for pyridinium cations.
Triplet electron transfer and spin polarization in a palladium porphyrin–fullerene conjugate
This article uses Transient electron paramagnetic resonance (TREPR) spectroscopy to investigate the pathway and dynamics of electron transfer in a palladium porphyrin–fullerene donor–acceptor conjugate.
Unsymmetric Pentacene- and Pentacenequinone-Fused Porphyrins: Understanding the Effect of Cross- and Linear-Conjugation
Article says that unsymmetric pentacenequinone-fused (cross-conjugated) and pentacene-fused (linear-conjugated) porphyrins were designed and synthesized. This work provides important and useful information on guiding new material designs.
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