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Article
Theoretical investigations of the reaction mechanism and kinetic for the reaction between mercury and hydrogen fluoride
To understand the detailed reaction kinetics and mechanism of the reaction between Hg and HF, theoretical investigations of their reactions at different temperatures were carried out. The results suggest that ...
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Article
Investigations of the reaction mechanism of sodium with hydrogen fluoride to form sodium fluoride and the adsorption of hydrogen fluoride on sodium fluoride monomer and tetramer
The reaction between Na and HF is a typical harpooning reaction which is of great interest due to its significance in understanding the elementary chemical reaction kinetics. This work aims to investigate the ...
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Article
Deep insight of unique phase transition behaviors and mechanism in Zr2Co-H isotope system with ultra-low equilibrium pressure
Efficient capture, safe storage and release of tritium from the international thermonuclear experimental reactor (ITER) reaction exhaust gas is a perplexing problem, and the development of an efficient tritium...
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Article
Open AccessSupramolecular catalysis with ethers enabled by dual chalcogen bonding activation
The activation of ethers by weak interactions is a long-standing objective in supramolecular catalysis, but yet it remains an underdeveloped topic. The obstacles towards solving this problem are prominent sinc...
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Article
Development of Ti0.85Zr0.17(Cr-Mn-V)1.3Fe0.7-based Laves phase alloys for thermal hydrogen compression at mild operating temperatures
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Article
Open AccessCooperative chalcogen bonding interactions in confined sites activate aziridines
The activation of aziridines typically involves the use of strong Lewis acids or transition metals, and methods relying on weak interactions are rare. Herein, we report that cooperative chalcogen bonding inter...
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Article
DFT study on reaction mechanism of di-tert-butylphenol to di-tert-butylhydroxybenzoic acid
Experimental studies on the Kolbe–Schmitt reaction and its side reactions have made great progresses; however, the relative theoretical studies fall behind. In order to study the mechanism of the Kolbe–Schmitt...
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Article
Noncovalent functionalization of graphene via π-hole···π and σ-hole···π interactions
Physisorption of bromopentafluorobenzene (C6F5Br) on graphene can occur due to the unique σ-hole and π-hole characters of C6F5Br and the rich π-electrons region of graphene, leading to the formation of three type...
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Article
Quantitative relationships between bond lengths, stretching vibrational frequencies, bond force constants, and bond orders in the hydrogen-bonded complexes involving hydrogen halides
To uncover the correlation between the bond length change and the corresponding stretching frequency shift of the proton donor D–H upon hydrogen bond formation, a series of hydrogen-bonded complexes involving ...
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Article
T-shaped phenol–benzene complexation driven by π-involved noncovalent interactions
Intermolecular interactions between phenol and benzene molecules with the T-shaped geometries could be diverse. They can be pursued via two structural series: one with benzene standing above phenol using one ...
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Article
Erratum to: Theoretical study on the structures, stabilities, and electronic properties of neutral and anionic Ca2Sin n λ (n = 1–8, λ = 0, +1) clusters
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Article
Theoretical study of the structures, stabilities, and electronic properties of neutral and anionic Ca2Si n λ (n = 1–8, λ = 0, +1) clusters
The structures, stabilities and electronic properties of neutral and cationic, calcium-doped, small silicon clusters Ca2Si n ...
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Article
Geometries, stabilities and electronic properties of beryllium-silicon Be2Si n clusters
The equilibrium geometries, growth patterns, stabilities, and electronic properties of bimetallic Be2Si n (n = 1–11) clusters are systematically investigated at the B3LYP/6-311G...
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Article
Models of virus capsids containing 72 pentameric capsomeres
A simple model for describing the non-quasi-equivalent icosahedral virus capsid composed of 72 pentameric capsomeres is developed. By means of six-step operations, a new 4-gons polyhedron P is obtained which cont...
