Výsledky vyhľadávania - "ab initio evolutionary algorithm"

Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm

Autori: W. D. Freitas M.S. C. Mazzoni M.J. S. Matos a ďalší

Zdroj: Chemical Physics Letters. 844:141262

High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm

Autori: Ma, Yanming Oganov, Artem R. Xie, Yu

Zdroj: Physical Review B, 78 (1)

Relation: info:eu-repo/semantics/altIdentifier/wos/000258190000035; http://hdl.handle.net/20.500.11850/12199

Dostupnosť: https://hdl.handle.net/20.500.11850/12199

Predictions of an ambient stable uranium and a superhard uranium.

Autori: Wen, Xiaoshang Zhang, Runqing Li, Junzhao a ďalší

Zdroj: Physical Chemistry Chemical Physics (PCCP); 4/14/2025, Vol. 27 Issue 14, p7225-7231, 7p

Thermally Induced Ion Magnetic Moment in H 4 O Superionic State.

Autori: Liang, Xiao Peng, Junhao Wu, Fugen a ďalší

Zdroj: Crystals (2073-4352); Apr2025, Vol. 15 Issue 4, p304, 8p

Predmety: MOLECULAR magnetic moments, MAGNETIC structure, MAGNETIC moments, HYDROGEN ions, COMPLEX ions

Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers.

Autori: Zhang, Bingbing Tikhonov, Evgenii Xie, Congwei a ďalší

Zdroj: Angewandte Chemie International Edition. 8/19/2019, Vol. 58 Issue 34, p11726-11730. 5p.

Predmety: *SECOND harmonic generation

High-pressure study on novel structure, mechanical properties and high energy density of RuN4.

Autori: Duan, Juyi Zhang, Jinquan Wang, Meidi a ďalší

Zdroj: Molecular Physics; Jul2024, Vol. 122 Issue 13, p1-12, 12p

Predmety: ENERGY density, PHASE transitions, VICKERS hardness, EVOLUTIONARY algorithms, CRYSTAL structure, NITROGEN

Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg–X (X = Sn, Y, Sc, Ag) alloys.

Autori: Liu, Dongyan Dai, Xuefeng Wen, Xiaohong a ďalší

Zdroj: Computational Materials Science. Aug2015, Vol. 106, p180-187. 8p.

Predmety: *BINARY metallic systems, *MAGNESIUM compounds, *MECHANICAL behavior of materials, *PRECIPITATION (Chemistry), *INTERMETALLIC compounds, *PREDICTION models

Thermal-induced ion magnetic moment in H$_4$O superionic state

Autori: Liang, Xiao Peng, Junhao Wu, Fugen a ďalší

Témy: Condensed Matter - Materials Science, Astrophysics - Earth and Planetary Astrophysics, Physics - Computational Physics, text

URL: http://arxiv.org/abs/2503.12714

Ground-state crystal structures of superconducting Nb3Al and the phase transformation under high pressures.

Autori: Mao, Jianjun Chen, Yue

Zdroj: Journal of Applied Physics; 2018, Vol. 124 Issue 17, pN.PAG-N.PAG, 6p, 1 Chart, 7 Graphs

Predmety: CRYSTAL structure, GROUND state energy, SUPERCONDUCTORS, NIOBIUM compounds, PHASE transitions, LOW temperatures

Stability of sulfur molecules and insights into sulfur allotropy.

Autori: Fedyaeva, Maria Lepeshkin, Sergey Oganov, Artem R.

Zdroj: Physical Chemistry Chemical Physics (PCCP); 4/7/2023, Vol. 25 Issue 13, p9294-9299, 6p

Prediction of the hardest BiFeO3 from first-principles calculations.

Autori: Zhang, Runqing Bai, Lingling Xie, Xing a ďalší

Zdroj: Physical Chemistry Chemical Physics (PCCP); 2/14/2023, Vol. 25 Issue 6, p5049-5055, 7p

Exotic compounds of monovalent calcium synthesized at high pressure.

Autori: Kong, Jun Shi, Kaiyuan Oganov, Artem R. a ďalší

Zdroj: Matter & Radiation at Extremes; Nov2024, Vol. 9 Issue 6, p1-9, 9p

Predmety: CONDUCTION electrons, DIAMOND anvil cell, CHEMICAL properties, SPACE groups, CHEMICAL bonds

High-pressure study on novel structure, mechanical properties and high energy density of RuN4.

Autori: Duan, Juyi Zhang, Jinquan Wang, Meidi a ďalší

Zdroj: Molecular Physics. Jul2024, Vol. 122 Issue 13, p1-12. 12p.

Predmety: *ENERGY density, *PHASE transitions, *VICKERS hardness, *EVOLUTIONARY algorithms, *CRYSTAL structure, *NITROGEN

New multiferroic BiFeO3 with large polarization.

Autori: Zhang, Runqing Hu, Peiju Bai, Lingling a ďalší

Zdroj: Physical Chemistry Chemical Physics (PCCP); 3/14/2022, Vol. 24 Issue 10, p5939-5945, 7p

High hardness metal compounds: Prediction of Re3C under pressure.

Autori: Hu, Peiju Xie, Xing Dong, Huafeng a ďalší

Zdroj: Applied Physics Letters; 11/29/2021, Vol. 119 Issue 22, p1-7, 7p

Predmety: METAL hardness, METAL compounds, EVOLUTIONARY algorithms, FERMI level, MACHINING

Influence of the Pd : Bi ratio on Pd–Bi/Al2O3 catalysts: structure, surface and activity in glucose oxidation.

Autori: Sandu, Mariya P. Kovtunov, Mikhail A. Baturin, Vladimir S. a ďalší

Zdroj: Physical Chemistry Chemical Physics (PCCP); 7/21/2021, Vol. 23 Issue 27, p14889-14897, 9p

SiC siligraphene: a novel SiC allotrope with wide tunable direct band gap and strong anisotropy.

Autori: Long, Hui Hu, Jianwei Xie, Xing a ďalší

Zdroj: Journal of Physics D: Applied Physics; 6/3/2021, Vol. 54 Issue 22, p1-9, 9p

Predmety: BAND gaps, ELECTRONIC structure, ANISOTROPY, EVOLUTIONARY algorithms, SEMICONDUCTORS

Dissociation of methane under high pressure.

Autori: Gao, Guoying Oganov, Artem R. Ma, Yanming a ďalší

Zdroj: Journal of Chemical Physics; 10/14/2010, Vol. 133 Issue 14, p144508, 5p, 1 Diagram, 1 Chart, 3 Graphs

Superhard and superconducting structures of BC5.

Autori: Quan Li Hui Wang Yongjun Tian a ďalší

Zdroj: Journal of Applied Physics; Aug2010, Vol. 108 Issue 2, p023507, 5p, 1 Diagram, 1 Chart, 4 Graphs

Predmety: SUPERCONDUCTIVITY, SUPERCONDUCTORS, ALGORITHMS, OPTICAL diffraction

Rhombohedral superhard structure of BC2N.

Autori: Li, Quan Wang, Mei Oganov, Artem R. a ďalší

Zdroj: Journal of Applied Physics; Mar2009, Vol. 105 Issue 5, pN.PAG, 4p, 1 Diagram, 1 Chart, 4 Graphs

Predmety: HARDNESS, X-ray diffraction, DIFFRACTION patterns, DENSITY, CRYSTALS, MOLECULAR models, BRILLOUIN zones