Zobrazeno 1 - 10
of 6 989
pro vyhledávání: '"Ab initio calculation"'
Publikováno v:
Journal of Materials Research and Technology, Vol 32, Iss , Pp 2495-2501 (2024)
Thermal barrier coatings (TBCs) are essential to the reliable high-temperature operation of gas turbines and engines. They comprise a ceramic top coat (TC), a metallic bond coat (BC), and a superalloy substrate. Metallic BCs are common, but they requ
Externí odkaz:
https://doaj.org/article/4d3469aec6a541e4afa2038f210d35b5
Publikováno v:
ChemistryOpen, Vol 13, Iss 7, Pp n/a-n/a (2024)
Abstract Superalkalis (SAs) are exotic clusters having lower ionization energy than alkali atoms, which makes them strong reducing agents. In the quest for the reduction of diatomic molecules (X2) such as N2, O2, and H2 using Møller‐Plesset pertur
Externí odkaz:
https://doaj.org/article/524b28cff714418eaefa7bf54ecfb518
Autor:
P. Müller, S. Kaufmann, T. Miyagi, J. Billowes, M.L. Bissell, K. Blaum, B. Cheal, R.F. Garcia Ruiz, W. Gins, C. Gorges, H. Heylen, A. Kanellakopoulos, S. Malbrunot-Ettenauer, R. Neugart, G. Neyens, W. Nörtershäuser, T. Ratajczyk, L.V. Rodríguez, R. Sánchez, S. Sailer, A. Schwenk, L. Wehner, C. Wraith, L. Xie, Z.Y. Xu, X.F. Yang, D.T. Yordanov
Publikováno v:
Physics Letters B, Vol 854, Iss , Pp 138737- (2024)
The magnetic dipole and the spectroscopic quadrupole moments of the nuclear ground states in the odd-mass nickel isotopes 59−67Ni have been determined using collinear laser spectroscopy at the CERN-ISOLDE facility. They are compared to ab initio va
Externí odkaz:
https://doaj.org/article/6250dbb572fc462883b98d1f14fc93fa
Publikováno v:
Geophysical Research Letters, Vol 51, Iss 12, Pp n/a-n/a (2024)
Abstract Davemaoite, that is, CaSiO3 perovskite (CaPv), is the third most abundant phase in the lower mantle and exhibits a tetragonal‐cubic phase transition at high pressures and temperatures. The phase boundary in CaPv has recently been proposed
Externí odkaz:
https://doaj.org/article/f78eab6bf046422bad8561d7b607fc24
Unexpected discovery: 'A new 3,3′-bipyrazolo[3,4-b]pyridine scaffold and its comprehensive analysis'
Autor:
Efraín Polo-Cuadrado, Karoll Ferrer, Jesús Sánchez-Márquez, Andrés Charris-Molina, Yeray A. Rodríguez-Núñez, Luis Espinoza-Catalán, Margarita Gutiérrez
Publikováno v:
Heliyon, Vol 10, Iss 11, Pp e32573- (2024)
In this study, a novel 3,3′-bipyrazolo [3,4-b]pyridine-type structure was synthesized from 5-acetylamino-3-methyl-1-phenylpyrazole using the Vilsmeier-Haack reaction as a key step. The spectroscopic properties and structural elucidation of the comp
Externí odkaz:
https://doaj.org/article/577ecfbb28914c37be3ce32cfdbb44bc
Publikováno v:
Chemistry Journal of Moldova: General, Industrial and Ecological Chemistry, Vol 18, Iss 2, Pp 78-86 (2023)
In this work, taking the Pr(III) ion as a suitable case study, the authors test the capacity of a series of Gaussian Type Orbitals (GTOs) basis sets to account for the atomic spectra of lanthanide ions. An extended relevance of this assessment can be
Externí odkaz:
https://doaj.org/article/3721799568344773a70010fb84e46d23
Publikováno v:
Journal of Materials Research and Technology, Vol 27, Iss , Pp 5372-5379 (2023)
The effects of interfacial energy on precipitation behavior and physical properties of Cu–Ni–Si–(Co) alloys were investigated. The Cu–1.3Ni–0.3Si and Cu–1.3Ni–0.6Si–1.0Co alloys (in weight %) were prepared by combined cold-rolling and
Externí odkaz:
https://doaj.org/article/fb7573f026224efd91c710af3468c039
Autor:
Li, Hui, author, McCourt, Frederick R.W., author
Publikováno v:
Transport Properties and Potential Energy Models for Monatomic Gases, 2024.
Externí odkaz:
https://doi.org/10.1093/oso/9780198888253.003.0003
Autor:
Alexander Platonenko, Sergei Piskunov, Thomas C.-K. Yang, Jurga Juodkazyte, Inta Isakoviča, Anatoli I. Popov, Diana Junisbekova, Zein Baimukhanov, Alma Dauletbekova
Publikováno v:
Materials, Vol 17, Iss 10, p 2193 (2024)
We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO2 nanowires using first-principles calculations based on the linear combination of atomic orbitals (LCAO) method. This approach, employing at
Externí odkaz:
https://doaj.org/article/ee08d7810a8c42e4abcb54411e6bca20
Publikováno v:
Physics Letters B, Vol 848, Iss , Pp 138331- (2024)
We performed ab initio valence-space in-medium similarity renormalization group calculations based on chiral nucleon-nucleon and three-nucleon interactions to study the neutron-rich nuclei around N=28, where the experimental and theoretical evidence
Externí odkaz:
https://doaj.org/article/3633e57af91f408ab41e6a3cfc209d14