Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals
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چکیده
منابع مشابه
Promoting alkali and alkaline-earth metals on MgO for enhancing CO2 capture by first-principles calculations.
Developing next-generation solid sorbents to improve the economy of pre- and post-combustion carbon capture processes has been challenging for many researchers. Magnesium oxide (MgO) is a promising sorbent because of its moderate sorption-desorption temperature and low heat of sorption. However, its low sorption capacity and thermal instability need to be improved. Various metal-promoted MgO so...
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In this article, we present a comprehensive theoretical study of solubilities of alkali Li, Na, K, Rb, Cs and alkaline-earth Be, Ca, Sr, Ba metals in the boron-rich Mg-B system. The study is based on first-principles calculations of solutes formation energies in MgB2, MgB4, MgB7 alloys and subsequent statisticalthermodynamical evaluation of solubilities. The advantage of the approach consists i...
متن کاملBond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals
Bond-length distributions have been examined for 55 configurations of alkali-metal ions and 29 configurations of alkaline-earth-metal ions bonded to oxygen, for 4859 coordination polyhedra and 38 594 bond distances (alkali metals), and for 3038 coordination polyhedra and 24 487 bond distances (alkaline-earth metals). Bond lengths generally show a positively skewed Gaussian distribution that ori...
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the acute toxicity of salts of alkali and alkaline earth metals, such as sodium (na), potassium (k), calcium (ca) and magnesium (mg) were studied on the egg and larval stages of indian major carp labeo rohita (hamilton). the acute toxicity experiments were conducted followed by the range finding bioassay tests. the experiments were conducted in triplicates. the cumulative percentage of dead or ...
متن کاملNMR parameters in alkali, alkaline earth and rare earth fluorides from first principle calculations.
(19)F isotropic chemical shifts for alkali, alkaline earth and rare earth of column 3 basic fluorides are measured and the corresponding isotropic chemical shieldings are calculated using the GIPAW method. When using the PBE exchange-correlation functional for the treatment of the cationic localized empty orbitals of Ca(2+), Sc(3+) (3d) and La(3+) (4f), a correction is needed to accurately calc...
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ژورنال
عنوان ژورنال: Journal of Molecular Modeling
سال: 2017
ISSN: 1610-2940,0948-5023
DOI: 10.1007/s00894-017-3466-x