Crystal structure prediction: reflections on present status and challenges.
暂无分享,去创建一个
[1] J. Perdew,et al. Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation , 2016 .
[2] V. Stevanović. Sampling Polymorphs of Ionic Solids using Random Superlattices. , 2015, Physical review letters.
[3] Artem R. Oganov. Modern Methods of Crystal Structure Prediction: OGANOV:CRYSTAL - METHODS O-BK , 2010 .
[4] C. Anfinsen. Principles that govern the folding of protein chains. , 1973, Science.
[5] V. Barone,et al. Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .
[6] Artem R. Oganov,et al. Unexpected Stable Stoichiometries of Sodium Chlorides , 2012, Science.
[7] W. Steurer. The Samson phase, β-Mg2Al3, revisited , 2007 .
[8] Alexander V. Shapeev,et al. Accelerating crystal structure prediction by machine-learning interatomic potentials with active learning , 2018, Physical Review B.
[9] A. Oganov,et al. Crystal structure prediction using ab initio evolutionary techniques: principles and applications. , 2006, The Journal of chemical physics.
[10] A. P. Drozdov,et al. Conventional superconductivity at 203 kelvin at high pressures in the sulfur hydride system , 2015, Nature.
[11] Michele Parrinello,et al. Predicting polymorphism in molecular crystals using orientational entropy , 2018, Proceedings of the National Academy of Sciences.
[12] M. Parrinello,et al. Crystal structure transformations in SiO2 from classical and ab initio metadynamics , 2006, Nature materials.
[13] L. Pártay. On the performance of interatomic potential models of iron: Comparison of the phase diagrams , 2018, Computational Materials Science.
[14] Roald Hoffmann,et al. Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure , 2017, Proceedings of the National Academy of Sciences.
[15] J. Hafner,et al. Understanding the complex metallic element Mn. I. Crystalline and noncollinear magnetic structure of α-Mn , 2003 .
[16] Maria Baldini,et al. Synthesis and Stability of Lanthanum Superhydrides. , 2018, Angewandte Chemie.
[17] Claire S. Adjiman,et al. Report on the sixth blind test of organic crystal structure prediction methods , 2016, Acta crystallographica Section B, Structural science, crystal engineering and materials.
[18] Qiang Zhu,et al. Evolutionary metadynamics: a novel method to predict crystal structures , 2012, 1204.3650.
[19] Artem R Oganov,et al. New Tungsten Borides, Their Stability and Outstanding Mechanical Properties. , 2018, The journal of physical chemistry letters.
[20] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[21] Yanming Ma,et al. Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity. , 2017, Physical review letters.
[22] Qiang Zhu,et al. Novel stable compounds in the Mg-O system under high pressure. , 2013, Physical chemistry chemical physics : PCCP.
[23] W. Bragg,et al. The Structure of Some Crystals as Indicated by Their Diffraction of X-rays , 1913 .
[24] Gábor Csányi,et al. Efficient sampling of atomic configurational spaces. , 2009, The journal of physical chemistry. B.
[25] A. Oganov,et al. Computational Search for Novel Hard Chromium-Based Materials. , 2017, The journal of physical chemistry letters.
[26] Zahed Allahyari,et al. Coevolutionary search for optimal materials in the space of all possible compounds , 2018, npj Computational Materials.
[27] J. Banavar,et al. Computer Simulation of Liquids , 1988 .
[28] A. Tkatchenko,et al. Accurate and efficient method for many-body van der Waals interactions. , 2012, Physical review letters.
[29] Artem R. Oganov,et al. Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures , 2015, Scientific Reports.
[30] Artem R. Oganov,et al. Resorcinol Crystallization from the Melt: A New Ambient Phase and New "Riddles". , 2016, Journal of the American Chemical Society.
[31] N. Ashcroft,et al. Interstitial electronic localization. , 2008, Physical review letters.
[32] Da Li,et al. Pressure-induced metallization of dense (H2S)2H2 with high-Tc superconductivity , 2014, Scientific Reports.
[33] Qiang Zhu,et al. Generalized evolutionary metadynamics for sampling the energy landscapes and its applications , 2015 .
[34] James T Gebbie-Rayet,et al. Predicting crystal growth via a unified kinetic three-dimensional partition model , 2017, Nature.
[35] Tao Fan,et al. Efficient technique for computational design of thermoelectric materials , 2016, Comput. Phys. Commun..
[36] W. Bragg,et al. The Structure of the Diamond , 1913, Nature.
[37] Artem R. Oganov,et al. Machine learning scheme for fast extraction of chemically interpretable interatomic potentials , 2016 .
[38] Yi Cui,et al. A Novel Phase of Li15Si4 Synthesized under Pressure , 2015 .
[39] Wenge Yang,et al. FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles , 2016, Nature.
[40] Adrienn Ruzsinszky,et al. Strongly Constrained and Appropriately Normed Semilocal Density Functional. , 2015, Physical review letters.
[41] Mario Valle,et al. Transparent dense sodium , 2009, Nature.
[42] Hideo Hosono,et al. High-Density Electron Anions in a Nanoporous Single Crystal: [Ca24Al28O64]4+(4e-) , 2003, Science.
[43] Scott M. Woodley,et al. First blind test of inorganic crystal structure prediction methods. , 2011 .
[44] A. Oganov,et al. Alkali subhalides: high-pressure stability and interplay between metallic and ionic bonds. , 2016, Physical chemistry chemical physics : PCCP.
[45] Hai-Qing Lin,et al. Reactivity of He with ionic compounds under high pressure , 2018, Nature Communications.
[46] Qiang Zhu,et al. Variable-composition structural optimization and experimental verification of MnB3 and MnB4. , 2014, Physical chemistry chemical physics : PCCP.
[47] A. Laio,et al. Predicting crystal structures: the Parrinello-Rahman method revisited. , 2002, Physical review letters.
[48] C. Janot,et al. Quasicrystals: A Primer , 1992 .
[49] Richard Dronskowski,et al. A stable compound of helium and sodium at high pressure. , 2013, Nature chemistry.