CALYPSO structure prediction method and its wide application
暂无分享,去创建一个
Quan Li | Hui Wang | Yanchao Wang | Yanming Ma | Jian Lv | Lijun Zhang | Jian Lv | Yanchao Wang | Yanming Ma | Lijun Zhang | Quan Li | Hui Wang
[1] Jian Lv,et al. Stabilization of fullerene-like boron cages by transition metal encapsulation. , 2015, Nanoscale.
[2] Jian Lv,et al. Materials discovery via CALYPSO methodology , 2015, Journal of physics. Condensed matter : an Institute of Physics journal.
[3] Yanming Ma,et al. Superhard-driven search of the covalent network in the B3NO system , 2015 .
[4] Yanchao Wang,et al. Metallic icosahedron phase of sodium at terapascal pressures. , 2015, Physical review letters.
[5] Yanchao Wang,et al. N2H: a novel polymeric hydronitrogen as a high energy density material , 2015, 1503.03988.
[6] Jun Li,et al. Experimental and theoretical evidence of an axially chiral borospherene. , 2015, ACS nano.
[7] Yanchao Wang,et al. Superhard BC(3) in cubic diamond structure. , 2015, Physical review letters.
[8] Quan Li,et al. Exploring High-Pressure Structures of N2CO , 2014 .
[9] T. Iitaka,et al. Stabilization of H3 + in the high pressure crystalline structure of HnCl (n = 2–7) , 2014, Chemical science.
[10] B38: an all-boron fullerene analogue. , 2014, Nanoscale.
[11] Yanchao Wang,et al. Pressure stabilization of long-missing bare C6 hexagonal rings in binary sesquicarbides , 2014 .
[12] Lai‐Sheng Wang,et al. Observation of an all-boron fullerene. , 2014, Nature chemistry.
[13] Yanming Ma,et al. High-pressure phase transition of cesium chloride and cesium bromide. , 2014, Physical chemistry chemical physics : PCCP.
[14] Yanming Ma,et al. Self-assembled ultrathin nanotubes on diamond (100) surface , 2014, Nature Communications.
[15] Hui Wang,et al. Metallization and superconductivity of BeH2 under high pressure. , 2014, The Journal of chemical physics.
[16] Yanming Ma,et al. The metallization and superconductivity of dense hydrogen sulfide. , 2014, The Journal of chemical physics.
[17] Yanming Ma,et al. Perspective: crystal structure prediction at high pressures. , 2014, The Journal of chemical physics.
[18] G. Bussetti,et al. Confinement effects in π-bonded chains at group IV semiconductor (111) surfaces , 2013, Journal of physics. Condensed matter : an Institute of Physics journal.
[19] Yanchao Wang,et al. High-Pressure Phase Transitions and Structures of Topological Insulator BiTel , 2013 .
[20] Yanming Ma,et al. Theoretical study of the ground-state structures and properties of niobium hydrides under pressure , 2013 .
[21] Yanming Ma,et al. Structural evolution of carbon dioxide under high pressure. , 2013, Journal of the American Chemical Society.
[22] Yanming Ma,et al. Exploring High-Pressure Lithium Beryllium Hydrides: A New Chemical Perspective , 2013 .
[23] Yanming Ma,et al. Global structural optimization of tungsten borides. , 2013, Physical review letters.
[24] Yanming Ma,et al. First-principles structural design of superhard materials. , 2013, The Journal of chemical physics.
[25] Yanming Ma,et al. Pressure induced phase transitions in TiH2 , 2013 .
[26] Yanming Ma,et al. An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm. , 2012, The Journal of chemical physics.
[27] Yanming Ma,et al. Cagelike diamondoid nitrogen at high pressures. , 2012, Physical review letters.
[28] Yanming Ma,et al. High-pressure structures and metallization of sodium chloride , 2012 .
[29] Zhijian Wu,et al. A novel low compressible and superhard carbon nitride: body-centered tetragonal CN2. , 2012, Physical chemistry chemical physics : PCCP.
[30] Yanchao Wang,et al. Particle-swarm structure prediction on clusters. , 2012, The Journal of chemical physics.
[31] T. Acosta,et al. Phase Transition in BCx system under High-Pressure and High-Temperature: Synthesis of Cubic Dense BC3 Nanostructured Phase , 2012 .
[32] Jian Lv,et al. CALYPSO: A method for crystal structure prediction , 2012, Comput. Phys. Commun..
[33] T. Iitaka,et al. Superconductive sodalite-like clathrate calcium hydride at high pressures , 2012, Proceedings of the National Academy of Sciences.
[34] Yanming Ma,et al. Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen , 2011, 1112.1174.
[35] Hui Wang,et al. High pressure partially ionic phase of water ice. , 2011, Nature communications.
[36] Yanchao Wang,et al. Spiral chain O4 form of dense oxygen , 2011, Proceedings of the National Academy of Sciences.
[37] Yanming Ma,et al. B2CO: A potential superhard material in the B-C-O system , 2011 .
[38] Hui Wang,et al. Metallic and superconducting gallane under high pressure , 2011 .
[39] Yanming Ma,et al. Superhard polymorphs of diamond-like BC7 , 2011 .
[40] Hui Wang,et al. Substitutional alloy of Bi and Te at high pressure. , 2011, Physical review letters.
[41] S. Sinogeikin,et al. Cold melting and solid structures of dense lithium , 2011 .
[42] M I McMahon,et al. Crystal structures of dense lithium: a metal-semiconductor-metal transition. , 2011, Physical review letters.
[43] A. Oganov,et al. How evolutionary crystal structure prediction works--and why. , 2011, Accounts of chemical research.
[44] David C. Lonie,et al. XtalOpt: An open-source evolutionary algorithm for crystal structure prediction , 2011, Comput. Phys. Commun..
[45] Chris J Pickard,et al. Ab initio random structure searching , 2011, Journal of physics. Condensed matter : an Institute of Physics journal.
[46] Yanming Ma,et al. Predicted novel high-pressure phases of lithium. , 2011, Physical review letters.
[47] A N Kolmogorov,et al. New superconducting and semiconducting Fe-B compounds predicted with an ab initio evolutionary search. , 2010, Physical review letters.
[48] Yanming Ma,et al. Crystal Structures and Exotic Behavior of Magnesium under Pressure , 2010 .
[49] Wei Zhang,et al. Pressure-induced superconductivity in topological parent compound Bi2Te3 , 2010, Proceedings of the National Academy of Sciences.
[50] Jian Lv,et al. Crystal structure prediction via particle-swarm optimization , 2010, 1008.3601.
[51] N. Sata,et al. No reactions observed in Xe‐Fe system even at Earth core pressures , 2010 .
[52] Stefano de Gironcoli,et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials , 2009, Journal of physics. Condensed matter : an Institute of Physics journal.
[53] Chris J Pickard,et al. Dense low-coordination phases of lithium. , 2009, Physical review letters.
[54] Yansun Yao,et al. Structures of insulating phases of dense lithium. , 2009, Physical review letters.
[55] Yanming Ma,et al. Transparent dense sodium , 2009, Nature.
[56] S. Woodley,et al. Crystal structure prediction from first principles. , 2008, Nature materials.
[57] Yanming Ma,et al. High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm , 2008 .
[58] Chris J. Pickard,et al. Structure of phase III of solid hydrogen , 2007 .
[59] T. Frauenheim,et al. DFTB+, a sparse matrix-based implementation of the DFTB method. , 2007, The journal of physical chemistry. A.
[60] Dmitry Yu. Zubarev,et al. Global minimum structure searches via particle swarm optimization , 2007, J. Comput. Chem..
[61] Alex Zunger,et al. Global space-group optimization problem : Finding the stablest crystal structure without constraints , 2007 .
[62] T. Çagin,et al. Investigation of effective mass of carriers in Bi2Te3/Sb2Te3 superlattices via electronic structure studies on its component crystals , 2006 .
[63] Gerbrand Ceder,et al. Predicting crystal structure by merging data mining with quantum mechanics , 2006, Nature materials.
[64] A. Oganov,et al. Crystal structure prediction using ab initio evolutionary techniques: principles and applications. , 2006, The Journal of chemical physics.
[65] Matt Probert,et al. A periodic genetic algorithm with real-space representation for crystal structure and polymorph prediction , 2006, cond-mat/0605066.
[66] R. Maxwell,et al. Pressure-Induced Polymerization of Carbon Monoxide: Disproportionation and Synthesis of an Energetic Lactonic Polymer , 2006 .
[67] A. Jambon,et al. Retention of Xenon in Quartz and Earth's Missing Xenon , 2005, Science.
[68] J. Maurice Rojas,et al. Practical conversion from torsion space to Cartesian space for in silico protein synthesis , 2005, J. Comput. Chem..
[69] Russell J. Hemley,et al. Spectroscopic evidence for broken-symmetry transitions in dense lithium up to megabar pressures , 2005 .
[70] Michele Parrinello,et al. Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach , 2005, Comput. Phys. Commun..
[71] W. Evans,et al. High-energy-density extended CO solid , 2005, Nature materials.
[72] Reinhard Boehler,et al. Single-bonded cubic form of nitrogen , 2004, Nature materials.
[73] S. Goedecker. Minima hopping: an efficient search method for the global minimum of the potential energy surface of complex molecular systems. , 2004, The Journal of chemical physics.
[74] S. Deemyad,et al. Superconducting phase diagram of Li metal in nearly hydrostatic pressures up to 67 GPa. , 2003, Physical review letters.
[75] E. Biscaia,et al. The use of particle swarm optimization for dynamical analysis in chemical processes , 2002 .
[76] Ho-kwang Mao,et al. Superconductivity in Dense Lithium , 2002, Science.
[77] James Kennedy,et al. Particle swarm optimization , 2002, Proceedings of ICNN'95 - International Conference on Neural Networks.
[78] B. Rao,et al. Magic numbers in metallo-inorganic clusters: chromium encapsulated in silicon cages. , 2002, Physical review letters.
[79] Friedhelm Bechstedt,et al. Absolute surface energies of group-IV semiconductors: Dependence on orientation and reconstruction , 2002 .
[80] Takashi Ikeda,et al. Pressure-induced phase transition of hydrogen sulfide at low temperature: Role of the hydrogen bond and short S-S contacts , 2001 .
[81] Vijay Kumar,et al. Metal-encapsulated fullerenelike and cubic caged clusters of silicon. , 2001, Physical review letters.
[82] F. Bechstedt,et al. Origin of the different reconstructions of diamond, Si, and Ge(111) surfaces. , 2001, Physical review letters.
[83] D. Sánchez-Portal,et al. The SIESTA method for ab initio order-N materials simulation , 2001, cond-mat/0104182.
[84] H. Hiura,et al. Formation of metal-encapsulating Si cage clusters. , 2001, Physical review letters.
[85] K. Syassen,et al. New high-pressure phases of lithium , 2000, Nature.
[86] Parrinello,et al. Ab initio simulation of phase transitions and dissociation of H2S at high pressure , 2000, Physical review letters.
[87] Kiyoyuki Terakura,et al. Static structure and dynamical correlations in high pressure H2S , 1999 .
[88] J. B. Neaton,et al. Pairing in dense lithium , 1999, Nature.
[89] A. Jephcoat. Rare-gas solids in the Earth's deep interior , 1998, Nature.
[90] A. Honda,et al. CRYSTAL STRUCTURE OF HIGH-PRESSURE PHASE-IV SOLID HYDROGEN SULFIDE , 1998 .
[91] Hiroshi Yamawaki,et al. Structures of H 2 S: Phases I' and IV under high pressure , 1998 .
[92] Bernd G. Pfrommer,et al. Structure, Bonding, and Geochemistry of Xenon at High Pressures , 1997 .
[93] Hiroshi Yamawaki,et al. Pressure-Induced Molecular Dissociation and Metallization in Hydrogen-Bonded H 2 S Solid , 1997 .
[94] J. Doye,et al. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms , 1997, cond-mat/9803344.
[95] Kresse,et al. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.
[96] J. C. Schön,et al. First Step Towards Planning of Syntheses in Solid‐State Chemistry: Determination of Promising Structure Candidates by Global Optimization , 1996 .
[97] Sasaki,et al. High-pressure phase of solid hydrogen sulfide. , 1996, Physical review. B, Condensed matter.
[98] D. M. Deaven,et al. Molecular geometry optimization with a genetic algorithm. , 1995, Physical review letters.
[99] S. Brooks,et al. Optimization Using Simulated Annealing , 1995 .
[100] Sasaki,et al. X-ray-diffraction study of solid hydrogen sulfide under high pressure. , 1994, Physical review. B, Condensed matter.
[101] Steve Plimpton,et al. Fast parallel algorithms for short-range molecular dynamics , 1993 .
[102] R. Smalley,et al. Fullerenes with metals inside , 1991 .
[103] Hiroyasu Shimizu,et al. Pressure‐induced phase transition in solid hydrogen sulfide at 11 GPa , 1991 .
[104] M. J. Collins,et al. Deuteron and sulfur-33 NMR line-shape studies of the molecular motion in the liquid and solid phases of hydrogen sulfide and the solid II phase of hydrogen selenide , 1989 .
[105] S. C. O'brien,et al. C60: Buckminsterfullerene , 1985, Nature.
[106] E. Anders,et al. Trapping of xenon in ice - Implications for the origin of the earth's noble gases , 1984 .
[107] Scott Kirkpatrick,et al. Optimization by simulated annealing: Quantitative studies , 1984 .
[108] P. Steinhardt,et al. Bond-orientational order in liquids and glasses , 1983 .
[109] J. L. Dye,et al. Synthesis of cesium 18-crown-6: the first single-crystal electride? , 1982 .
[110] T. Owen,et al. Mars and Earth: Origin and Abundance of Volatiles , 1977, Science.
[111] F. Giustino. Materials modelling using density functional theory :properties and predictions , 2014 .
[112] L. Vočadlo. New Views of the Earth’s Inner Core from Computational Mineral Physics , 2009 .
[113] J. Gale,et al. The prediction of inorganic crystal structures using a genetic algorithm and energy minimisation , 1999 .
[114] Marco Dorigo,et al. Swarm intelligence: from natural to artificial systems , 1999 .
[115] Julian D. Gale,et al. GULP: A computer program for the symmetry-adapted simulation of solids , 1997 .
[116] R. Pepin. Origin of Noble Gases in the Terrestrial Planets , 1992 .
[117] James E. Butler,et al. Diamond Chemical Vapor Deposition , 1991 .
[118] A. Fitch,et al. The solid phases of deuterium sulphide by powder neutron diffraction , 1990 .
[119] J. Matsuda,et al. Noble gases in silica and their implication for the terrestrial “missing” Xe , 1989 .
[120] G. Sill,et al. Ice clathrate as a possible source of the atmospheres of the terrestrial planets , 1978 .
[121] Universities of Leeds, Sheffield and York , 2022 .