e-book Modern Methods of Crystal Structure Prediction

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First published: 25 November About this book Gathering leading specialists in the field of structure prediction, this book provides a unique view of this complex and rapidly developing field, reflecting the numerous viewpoints of the different authors. A summary of the major achievements over the last few years and of the challenges still remaining makes this monograph very timely. Reviews "The book provides a summary of the major achievements in recent years, as well as the challenges that still remain".

Author Bios Artem R. Professor Oganov has authored over 80 scientific publications. Export Citation s. Export Citation. Plain Text. Citation file or direct import. For help, please view the citation help.

Prediction and Calculation of Crystal Structures

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Nilesh P. Salke, M. Prakapenka, Jin Liu, Artem R. Oganov, Jung-Fu Lin. Synthesis of clathrate cerium superhydride CeH9 at GPa with atomic hydrogen sublattice. Kvashnin, Dmitry G. Scientific Reports , 9 1 DOI: Electronic and mechanical properties of predicted tin nitride stoichiometric compounds under high pressure.

Computational Materials Science , , Dmitry V. Kvashnin, Anna G. Ivanova, Volodymyr Svitlyk, Vyacheslav Yu.

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Fominski, Andrey V. Sadakov, Oleg A.

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Sobolevskiy, Vladimir M. Pudalov, Ivan A. Troyan, Artem R. Materials Today , DOI: Ivan A. Kruglov, Alexey Yanilkin, Artem R.

Modern Methods of Crystal Structure Prediction

Oganov, Pavel Korotaev. Phase diagram of uranium from ab initio calculations and machine learning. Maxim G. Kostenko, Alexey V. Lukoyanov, Albina A. Vacancy ordered structures in a nonstoichiometric niobium carbide NbC0. Mendeleev Communications , 29 6 , Zabiollah Mahdavifar, Fazel Shojaei. Physical Chemistry Chemical Physics , 21 40 , Aluminum-silicon hydride clusters for prospective hydrogen storage.

International Journal of Hydrogen Energy , 44 48 , Paul, S. Hu, V. Crystalline phase transitions and vibrational spectra of silicon up to multiterapascal pressures.

Modern Methods of Crystal Structure Prediction | Wiley

Journal of the Chinese Chemical Society , 66 10 , Electronic structure and transport in amorphous metal oxide and amorphous metal oxynitride semiconductors. Journal of Applied Physics , 12 , Chemistry — A European Journal , 25 49 , New stoichiometric compounds of Au—Hg system under high pressure. Journal of Physics: Condensed Matter , 31 31 , Structure and superconductivity of protactinium hydrides under high pressure. Ab initio studies of copper hydrides under high pressure.

Frontiers of Physics , 14 4 DOI: Bedghiou, F. Hamza Reguig, A. Kvashnin, Zahed Allahyari, Artem R. Computational discovery of hard and superhard materials. Journal of Applied Physics , 4 , Hulei Yu, Yue Chen. Pressure-induced Ge 2 Se 3 and Ge 3 Se 4 crystals with low superconducting transition temperatures. Physical Chemistry Chemical Physics , 21 28 , Nonlocal effects on the structural transition of gold clusters from planar to three-dimensional geometries. RSC Advances , 9 36 , From DFT to machine learning: recent approaches to materials science—a review.

Journal of Physics: Materials , 2 3 , Marc Ong, David M. BaZrSe 3: Ab initio study of anion substitution for bandgap tuning in a chalcogenide material. Journal of Applied Physics , 23 , Modak, Ashok K. Pressure induced multi-centre bonding and metal—insulator transition in PtAl 2.

Physical Chemistry Chemical Physics , 21 24 , Guoyu Yang, Kechen Wu. Two-dimensional nonlinear optical materials predicted by network visualization. Mauro Prencipe. Quantum mechanics in Earth sciences: a one-century-old story. Rendiconti Lincei.

Scienze Fisiche e Naturali , 30 2 , Juhi Srivastava, Anshu Gaur. Understanding electronic transport in multi-component amorphous semiconductors. Yi Fang, Xueqing Gong. Genetic algorithm aided density functional theory simulations unravel the kinetic nature of Au in catalytic CO oxidation. Chinese Chemical Letters , 30 6 , First principle studies of ZnO1-xSx alloys under high pressure. Journal of Alloys and Compounds , , Data mining new energy materials from structure databases.

Renewable and Sustainable Energy Reviews , , Crystals , 9 6 , Stable and hard hafnium borides: A first-principles study.

Journal of Applied Physics , 20 , Advanced Science , 5 , ChemSusChem , 12 9 , Losada, J. On the ground state of the U-Mo system.

20. Periodic Lattices Part 1

Journal of Nuclear Materials , , Pressure-induced structures and properties in P—S compounds. Solid State Communications , , Artem R. Oganov, Chris J. Pickard, Qiang Zhu, Richard J.