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September 1988 |
Generalized Gradient Approximation Made Simple
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October 1996 |
Minima hopping: An efficient search method for the global minimum of the potential energy surface of complex molecular systems
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June 2004 |
CALYPSO: A method for crystal structure prediction
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October 2012 |
Crystal structure prediction from first principles
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December 2008 |
RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups
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April 2017 |
Perspective: Role of structure prediction in materials discovery and design
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May 2016 |
Ramp compression of diamond to five terapascals
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July 2014 |
Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition
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March 2011 |
The Principles Determining the Structure of Complex Ionic Crystals
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April 1929 |
New developments in evolutionary structure prediction algorithm USPEX
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April 2013 |
Particle-swarm structure prediction on clusters
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August 2012 |
Ab initio random structure searching
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January 2011 |
The Compositional Diversity of Extrasolar Terrestrial Planets. i. in situ Simulations
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May 2010 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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January 1999 |
Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure
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May 2016 |
Crystal structure prediction via particle-swarm optimization
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September 2010 |
Emergent reduction of electronic state dimensionality in dense ordered Li-Be alloys
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January 2008 |
A POSSIBLE CARBON-RICH INTERIOR IN SUPER-EARTH 55 Cancri e
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October 2012 |
Structural Evolution of Carbon Dioxide under High Pressure
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September 2013 |
Symmetrisation schemes for global optimisation of atomic clusters
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January 2013 |
Symmetry, near-symmetry and energetics
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March 1998 |
Report on the sixth blind test of organic crystal structure prediction methods
- Reilly, Anthony M.; Cooper, Richard I.; Adjiman, Claire S.
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Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 4
https://doi.org/10.1107/S2052520616007447
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August 2016 |
XtalOpt: An open-source evolutionary algorithm for crystal structure prediction
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February 2011 |
High-pressure phases of CaCO3: Crystal structure prediction and experiment
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January 2006 |
Synthesis of sodium polyhydrides at high pressures
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July 2016 |
Interior Phase Transformations and Mass-Radius Relationships of Silicon-Carbon Planets
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September 2014 |
New High-Pressure Phase of Ice
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April 1996 |
New High-Pressure Structural Transition of Oxygen at 96 GPa Associated with Metallization in a Molecular Solid
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June 1995 |
Transparent dense sodium
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March 2009 |
Supercell design for first-principles simulations of solids and application to diamond, silica, and superionic water
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December 2016 |
A hybrid computational–experimental approach for automated crystal structure solution
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November 2012 |
Pressure, stress, and strain distribution in the double-stage diamond anvil cell
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July 2015 |
Structure of the metallic -phase of oxygen and isosymmetric nature of the phase transition: Ab initio simulations
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August 2007 |
The preparation and structure of salty ice VII under pressure
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April 2009 |
Amorphous silica-like carbon dioxide
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June 2006 |
Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures
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January 2012 |
SASS: A symmetry adapted stochastic search algorithm exploiting site symmetry
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March 2007 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
First principles phonon calculations in materials science
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November 2015 |
Ab initio simulations of liquid carbon monoxide at high pressure
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March 2017 |
Structural and optical properties of liquid CO 2 for pressures up to 1 TPa
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February 2011 |
High-pressure transition of CaCO3
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July 2007 |
Predicted Novel High-Pressure Phases of Lithium
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January 2011 |
Carbon nitride frameworks and dense crystalline polymorphs
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September 2016 |
New Phases of Water Ice Predicted at Megabar Pressures
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November 2010 |
New High-Pressure Phase of O: Ice X
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April 1984 |
Decomposition and Terapascal Phases of Water Ice
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June 2013 |
Disproportionation of (Mg,Fe)SiO3 perovskite in Earth's deep lower mantle
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May 2014 |
High-Pressure Phases of Silane
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July 2006 |
Hexagonal structure of phase III of solid hydrogen
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October 2016 |
Escaping free-energy minima
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September 2002 |
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications
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June 2006 |
Pressure‐Induced Phase Transformation in NaCl
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January 1968 |