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Ion-specific binding of cations to the carboxylate and of anions to the amide of alanylalanine
Studies of ion-specific effects on oligopeptides have aided our understanding of Hofmeister effects on proteins, yet the use of different model...
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Exploring the Effect of Different Anions and Cations on the Solubility of CO2 in Nitrile Imidazolium-Based Ionic Liquids with Sulfonated-Based Anions
The effect of different cations and anions on the CO 2 solubility in ionic liquids was investigated using a systematic approach in the current work....
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Indicator of percolation transition in graphite oxide suspension containing cations
The percolation transition behavior occurs in the solid-liquid separation of graphite oxide (GO), which changes the system from suspension to colloid...
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Correlating hydration free energy and specific adsorption of alkali metal cations during CO2 electroreduction on Au
Specifically adsorbed alkali metal cations on metal electrodes have been hypothesized to influence the reduction of CO 2 . However, experimental...
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Density-functional theory studies of vanadium oxide clusters and their cations
The emergence of vanadium oxide supports as effective and selective catalysts prompted a systematic density-functional theory (DFT) study of small...
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The centrosymmetric to non-centrosymmetric transformation induced by alkaline-earth cations producing infrared nonlinear optical AeMn6Ga6S16 (Ae = Ca, Sr)
Non-centrosymmetric (NCS) structure is an indispensable prerequisite for second-order nonlinear optical (NLO) material. Currently, the mainstream...
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A New Pyridine-Azacrown Compound Py3Am and Crystal Structures of Its Complexes with Zn2+ and Ni2+ Cations
AbstractThe aza-macrocyclic ligand Py3Am based on a pyridine-azacrown compound containing three chelating acetamide groups is synthesized for the...
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New Reactivity of Amine Radical Cations and Their Related Species
Nitrogen-centered radicals, including amine radical cations, provide unique and exceptional reactivity that distinguishes them from closed-shell...
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Compressibility of Sodium Amide and the Effect of Pressure on its Electronic Properties
AbstractThe effect of pressure on the structure and electronic properties of the α-phase of sodium amide is studied by ab initio calculations based...
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Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics
IntroductionEnalapril maleate is an antihypertensive ethyl ester pro-drug with two crystalline forms. A network of hydrogen bonds in both polymorphs...
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Study of the Role of Conformation of Thiophene Oligomers on Their Electronic and Magnetic Properties
AbstractCorrelations of electronic and magnetic resonance parameters of spin charge carriers in thiophene oligomers with their polymerization degrees...
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Chemical bonding and electronic properties along Group 13 metal oxides
ContextThe present work provides a systematic theoretical analysis of the nature of the chemical bond in Al 2 O 3 , Ga 2 O 3 , and In 2 O 3 group 13 cubic...
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Machine-learning-assisted design of a binary descriptor to decipher electronic and structural effects on sulfur reduction kinetics
The catalytic conversion of lithium polysulfides is a promising way to inhibit the shuttling effect in Li–S batteries. However, the mechanism of such...
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Electronic structure, cationic, and excited states of nitrogen-containing spiroborates
ContextThis paper presents the results of the study of the electronic structure and cationic and excited states of three spiroborate complexes...
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Role of graphene in scavenging methyl cations: a DFT study
ContextIt is known that methylating agents methylate DNA by transferring a methyl cation (CH 3 + ) to the nucleophilic sites in DNA bases and DNA...
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Synthesis of New Copper(II) and Iron(III) Malonates with Barium Cations
AbstractBarium–copper(II) and barium–iron(III) coordination polymers with malonic acid dianions [BaCu II (Mal) 2 (H 2 O) 4 ] n ( 1 ) (CCDC No. 2239603) and
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Sustainable Bioprospecting of Electronic Waste via Omics-Aided Biometallurgy
The tremendous use of electronics and digital gadgets in the modern world, combined with rapid innovations in technology, has resulted in a dramatic...
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Perfluorosulfone Membrane Modified with Ni2+ Cations for Visual Control of Air Humidity
AbstractIon-exchange fixing was performed and the state of Ni 2+ cations in a perfluorosulfone membrane was described. Changes in the electronic...
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DFT Study of Structural, Electronic, Magnetic and Thermodynamic properties of XMnZ2 (X = Au, Hg, and Tl, Z = S, Se) Delafossites
In this study, we present a comprehensive exploration of the Delafossite composites using density functional theory (DFT) and the semi-classical...
