Zobrazeno 1 - 10
of 3 038
pro vyhledávání: '"CRYSTAL STRUCTURE PREDICTION"'
Autor:
D.V. Khakimov, T.S. Pivina
Publikováno v:
FirePhysChem, Vol 4, Iss 1, Pp 42-47 (2024)
The results of modeling the structure of compounds 2,4,7,9-tetranitrobenzo[c]cinnoline (1) and 1,2,3,4-tetrazino[5,6-f]pyridazino-1,2,3,4-tetrazine 1,3,7,9-tetra-N-oxides (2) containing a pyridazine core are presented. The structure in the gas phase
Externí odkaz:
https://doaj.org/article/0d87428a4c184d5f9b02095a160a47ce
Publikováno v:
Results in Physics, Vol 63, Iss , Pp 107880- (2024)
Due to the high melting point, exceptional mechanical properties, and remarkable corrosion resistance exhibited by Al5W, researchers have conducted extensive research on the structural characteristics of Al5W. To identify the lowest energy structures
Externí odkaz:
https://doaj.org/article/c04d654a00744acdac76d007615b543a
Publikováno v:
Energies, Vol 17, Iss 14, p 3591 (2024)
Hydrogen storage materials play a pivotal role in the development of a sustainable hydrogen economy. However, the discovery and optimization of high-performance storage materials remain a significant challenge due to the complex interplay of structur
Externí odkaz:
https://doaj.org/article/f051d102fe8c4f4a926ce5134eb1b482
Autor:
Chunhong Long, Peihao Huang
Publikováno v:
Molecules, Vol 29, Iss 13, p 3155 (2024)
In recent years, the photoelectric conversion efficiency of three–dimensional (3D) perovskites has seen significant improvements. However, the commercial application of 3D perovskites is hindered by stability issues and the toxicity of lead. Two–
Externí odkaz:
https://doaj.org/article/8d8416fb98b44fa1ac153c1831692fcc
Publikováno v:
IUCrJ, Vol 10, Iss 4, Pp 464-474 (2023)
A total of 87 new monoclinic silicon allotropes are systematically scanned by a random strategy combined with group and graph theory and high-throughput calculations. The new allotropes include 13 with a direct or quasi-direct band gap and 12 with me
Externí odkaz:
https://doaj.org/article/ff8f8e3bcb6848d4a069394dfb93cc9c
Publikováno v:
Advanced Intelligent Systems, Vol 5, Iss 12, Pp n/a-n/a (2023)
Two‐dimensional (2D) materials offer great potential in various fields like superconductivity, quantum systems, and topological materials. However, designing them systematically remains challenging due to the limited pool of fewer than 100 experime
Externí odkaz:
https://doaj.org/article/d1bea25de4d84e5eb895cda8f1540f9a
Autor:
Oliver Tschauner, Marko Bermanec
Publikováno v:
Materials, Vol 17, Iss 11, p 2618 (2024)
Rules that control the arrangement of chemical species within crystalline arrays of different symmetry and structural complexity are of fundamental importance in geoscience, material science, physics, and chemistry. Here, the volume of crystal phases
Externí odkaz:
https://doaj.org/article/5f91a9e98b094f18896692ebe3e993cc
Autor:
Kristina Spektor, Holger Kohlmann, Dmitrii Druzhbin, Wilson A. Crichton, Shrikant Bhat, Sergei I. Simak, Olga Yu Vekilova, Ulrich Häussermann
Publikováno v:
Frontiers in Chemistry, Vol 11 (2023)
Hydrogenation reactions at gigapascal pressures can yield hydrogen-rich materials with properties relating to superconductivity, ion conductivity, and hydrogen storage. Here, we investigated the ternary Na–Si–H system by computational structure p
Externí odkaz:
https://doaj.org/article/551bfc2932ca4ee98a6f0750c541cb67
Hybrid algorithm of Bayesian optimization and evolutionary algorithm in crystal structure prediction
Publikováno v:
Science and Technology of Advanced Materials: Methods, Vol 2, Iss 1, Pp 67-74 (2022)
We propose a highly efficient searching algorithm in crystal structure prediction. The searching algorithm is a hybrid of the evolutionary algorithm and Bayesian optimization. The evolutionary algorithm is widely used in crystal structure prediction,
Externí odkaz:
https://doaj.org/article/674d05bdf8b340749778b8e59d757fff
Autor:
Tomoki Yamashita, Hirotaka Sekine
Publikováno v:
Science and Technology of Advanced Materials: Methods, Vol 2, Iss 1, Pp 84-90 (2022)
Crystal structure prediction based on first-principles calculations is usually time-consuming since a lot of candidate structures have to be locally optimized. Look Ahead based on Quadratic Approximation, which is one of the selection-type algorithms
Externí odkaz:
https://doaj.org/article/f5b04b365a9440d1943784bd775b20e8