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Ion solvation as a predictor of lanthanide adsorption structures and energetics in alumina nanopores
Adsorption reactions at solid-water interfaces define elemental fate and transport and enable contaminant clean-up, water purification, and chemical...
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Depletion of creatine phosphagen energetics with a covalent creatine kinase inhibitor
Creatine kinases (CKs) provide local ATP production in periods of elevated energetic demand, such as during rapid anabolism and growth. Thus,...
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Paradoxes and paradigms: elements and compounds—similar names, very different energetics
Semi-systematic and even trivial names are commonly used by the chemical community because of complicity of systematic names. But the differences...
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Unravelling the effects of active site density and energetics on the water oxidation activity of iridium oxides
Understanding what controls the reaction rate on iridium-based catalysts is central to designing better electrocatalysts for the water oxidation...
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The Transfer Free Energetics of L-Cysteine in Aqueous Sodium Chloride Solutions
AbstractThe solubility of few amino acids is very significant in biological action of biomolecules like proteins. In the current work the...
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EnCPdock: a web-interface for direct conjoint comparative analyses of complementarity and binding energetics in inter-protein associations
ContextProtein–protein interaction (PPI) is a key component linked to virtually all cellular processes. Be it an enzyme catalysis (‘classic type...
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Probing the significance, nature, and energetics of weak hydrogen bonding in the crystal structure of a 1-chloro-4-methoxybenzene derivative through structural and computational modeling
Weak hydrogen bonds (WHBs) have been the focus of intense research in recent years, particularly in structural chemistry and molecular biology....
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Electronic Structure and Energetics of Fullerites, Fullerides, and Fullerene Polymers
Cohesive mechanisms and electronic properties of C60 fullerites, various C60 compounds including superconducting alkali fullerides and alkaline-earth...
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Paradoxes and paradigms: elements and compounds – similar names, very different energetics
In this paper we continue to review the phonetic similarity of trivial names of chemical substances and the names of the elements in the periodic...
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Paradoxes and paradigms: elements and compounds—similar names, very different energetics
In this paper, we continue to review the phonetic similarity of trivial names of chemical substances and the names of the elements in the periodic...
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Interplay of band energetics and photo/electro/chemical activity of SnO2 thin films
The ALD-SnO 2 thin films are prepared at FTO and Au(111) substrates. Their investigation is referenced, if relevant, to a model system of SnO 2 ...
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Paradoxes and Paradigms: elements and compounds: similar names, very different energetics
In this paper we continue to review the phonetic similarity of trivial names of chemical substances and the names of the elements in the periodic...
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The Effect of Hartree-Fock Exchange on Scaling Relations and Reaction Energetics for C–H Activation Catalysts
High-throughput computational catalyst studies are typically carried out using density functional theory (DFT) with a single, approximate...
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Germylene energetics: spectroscopic constants and bond dissociation energies of GeX, GeX−, GeX+, GeX2, GeX2− and GeX2+ (X = F, Cl, Br and I)
Ab initio investigation of the spectroscopic constants, bond dissociation energies of germanium monohalides, germanium dihalides and their ionic...
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Time-resolved photoacoustics of channelrhodopsins: early energetics and light-driven volume changes
In biological photoreceptors, the energy stored in early transient species is a key feature to drive the photocycle or a chain of reactions....
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Paradoxes and paradigms: elements and compounds: similar names, very different energetics. Part 5, selected examples of exotic species and isotopes (H, He, C, F, U)
In this paper we continue to review the phonetic similarity of trivial names of chemical substances, in the particular, the names of isotopes of...
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Energetics of the OH radical H-abstraction reactions from simple aldehydes and their geminal diol forms
ContextCarbonyl compounds, especially aldehydes, emitted to the atmosphere, may suffer hydration in aerosols or water droplets in clouds. At the same...
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Ammonium-Based Ionic Liquids: Cross-Validation of Energetics Using Solution Calorimetry, Quartz Crystal Microbalance, Quantum Chemistry, and Structure–Property Relationships
The solution enthalpies of tetra-methyl- and tetra-butyl-ammonium tetrafluoroborates were measured using solution calorimetry. The sublimation...
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Aggregation or dispersion of Si atoms in Al–Si alloys? from the view point of energetics
Al–Si binary system forms eutectic alloys with about 12% Si and their mechanical and physical properties are strongly related to the distribution of...
