Results 11 to 20 of about 174,741 (346)
Elastic Constants of Tetragonal Cu2ZnSnS4 Semiconductor: AB-Initio Calculation
Annals of West University of Timisoara: Physics, 2022 In this work, an ab-initio calculation is used to investigate the elastic constants and some other mechanical and thermal parameters of tetragonal Cu2ZnSnS4 (CZTS) quaternary semiconducting bulk material in Kesterite (KS) and Stannite (ST) phases.
Boutahar L. +4 more
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Double-magicity of proton drip-line nucleus 22Si with ab initio calculation
Physics Letters B, 2023 New magic numbers have been discovered in the neutron-rich region of the nuclear chart. However, there has been a lack of research on proton-rich nuclei. 22O, the mirror nucleus of 22Si, is a double-magic nucleus bearing a high E(21+).
J.G. Li +4 more
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, 2017 Due to the difficulties found in the direct solution of the Schrodinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter.
Chinesta, Francisco +1 more
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Ab initio calculation of inelastic scattering [PDF]
Physical Chemistry Chemical Physics, 2017 We calculate nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules fromab initioelectronic wavefunctions.
Andrés Moreno Carrascosa +1 more
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Nature Communications, 2023 The combination of deep learning and ab initio calculation has shown great promise in revolutionizing future scientific research, but how to design neural network models incorporating a priori knowledge and symmetry requirements is a key challenging ...
Xiaoxun Gong +5 more
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Ab initio calculations of dilithiopropenes [PDF]
Proceedings of the National Academy of Sciences, 1982 Ab initio molecular orbital calculations with the 3-21G basis set show the most stable dilithiopropene structure to be the di-π lithium-bridged structure VI of 1,3-dilithiopropene. This structure is most simply regarded as an ion triplet of two lithium cations and a propenylidene dianion.
D, Kost +3 more
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Ab initio calculation of silicon monovacancy defect in amorphous-SiO2/Si interface
AIP Advances, 2022 Defects significantly influence the electrical properties of semiconductors and their interfaces. The migration barriers and electrical properties of silicon monovacancy defect in an amorphous-SiO2/Si (a-SiO2/Si) interface are studied in this work.
Pei Yao, Yu Song, Pei Li, Xu Zuo
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Electronic and magnetic properties of carbide MXenes—the role of electron correlations
Materials Today Advances, 2021 Transition metal compounds are known to be tricky for ab initio calculations mainly because of the strongly localized nature of transition metal d electrons.
S. Bae +7 more
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Ab InitioCalculation of Molecular Diffraction [PDF]
Journal of Chemical Theory and Computation, 2014 We discuss the application of ab initio X-ray diffraction (AIXRD) to the interpretation of time-resolved and static X-ray diffraction. In our approach, elastic X-ray scattering is calculated directly from the ab initio multiconfigurational wave function via a Fourier transform of the electron density, using the first Born approximation for elastic ...
Northey, Thomas +2 more
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Estrutura e propriedades de elipticinas Structure and properties of ellipticines
Química Nova, 2005 The ellipticines constitute a broad class of molecules with antitumor activity. In the present work we analyzed the structure and properties of a series of ellipticine derivatives in the gas phase and in solution using quantum mechanical and Monte Carlo ...
José J. V. Cirino +5 more
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