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Modern Methods of Crystal Structure Prediction

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Front Cover
Artem R. Oganov
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John Wiley & Sons, Aug 4, 2011 - Science - 274 pages
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.
  

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Selected pages

Contents

References
Energy Landscapes and Structure
Random Search Methods
References
Simulation of Structural Phase Transitions
Acknowledgments
Crystal Structure Prediction Using
References
First Blind Test of Inorganic Crystal
Color Plates
Copyright

Common terms and phrases

Acta Cryst applications approach barrier basin-hopping Blatov calculations carbon catchment basin Chem chemical chemistry clusters complex compounds computed configuration space coordination figure corresponding crystal structure prediction crystalline database dimensionality disconnectivity graph domains electronic empirical potential energy landscape enthalpy evolutionary algorithms experimental free energy funnel genetic algorithm geometrical global minimum global optimization global search Goedecker high-pressure initial interface intermediate ions Jansen kinetic large number lattice layers Lennard–Jones Lett locally ergodic regions Martoák materials MD trajectory mechanism metadynamics metastable method minima hopping molecular dynamics molecules Monte Carlo moveclass NaCl nets nodes nucleation number of atoms O’Keeffe Oganov Parrinello performed phase transitions Phys polymorph potential energy surface pressure problem Proserpio protein random search Schön silicon simulated annealing solid solution space group stable structural motifs structure candidates structure type supercell superhard symmetry techniques temperature thermodynamic topology transformation unit cell USPEX vectors Wales

About the author (2011)

Artem R. Oganov is a Full Professor at the Department of Geosciences and Physics and Astronomy of State University of New York at Stony Brook, USA. Professor Oganov has authored over 80 scientific publications. He holds several awards, including the University Latsis Prize, and awards from the European High-Pressure Research Group, the European Union of Geosciences, and the Geological Society of London, and invited professorships in Italy, France, Hong Kong, China and Russia.

Bibliographic information

QR code for Modern Methods of Crystal Structure Prediction
TitleModern Methods of Crystal Structure Prediction
EditorArtem R. Oganov
PublisherJohn Wiley & Sons, 2011
ISBN352764377X, 9783527643776
Length274 pages
Subjects ›  › 

Science / Physics / Condensed Matter
  
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