Chris J. Pickard

Research interests

Publications

• Structure prediction drives materials discovery

  Nature Reviews Materials · 2019 · 10.1038/s41578-019-0101-8

• Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity

  Physical Review Letters · 2017 · https://doi.org/10.1103/physrevlett.119.107001

• Single-Layered Hittorf’s Phosphorus: A Wide-Bandgap High Mobility 2D Material

  Nano Letters · 2016 · 10.1021/acs.nanolett.5b05068

• Reproducibility in density functional theory calculations of solids

  Science · 2016 · https://doi.org/10.1126/science.aad3000

• Report on the sixth blind test of organic crystal structure prediction methods

  Acta Crystallographica Section B Structural Science Crystal Engineering and Materials · 2016 · 10.1107/s2052520616007447

• Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system

  Nature · 2016 · 10.1038/nature17175

• High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor

  Physical Review Letters · 2015 · 10.1103/physrevlett.114.157004

• Density functional theory in the solid state

  Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · 2014 · 10.1098/rsta.2013.0270

• Reactions of xenon with iron and nickel are predicted in the Earth's inner core

  Nature Chemistry · 2014 · 10.1038/nchem.1925

• First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

  Chemical Reviews · 2012 · 10.1021/cr300108a

• Ab initio random structure searching

  Journal of Physics Condensed Matter · 2011 · 10.1088/0953-8984/23/5/053201

• Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

  Acta Crystallographica Section B Structural Science · 2011 · 10.1107/s0108768111042868

• Electron and vibrational spectroscopies using DFT, plane waves and pseudopotentials: CASTEP implementation

  Journal of Molecular Structure THEOCHEM · 2010 · 10.1016/j.theochem.2009.12.040

• Structure of phase III of solid hydrogen

  Nature Physics · 2007 · 10.1038/nphys625

• Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials

  Physical Review B · 2007 · https://doi.org/10.1103/physrevb.76.024401

• High-Pressure Phases of Silane

  Physical Review Letters · 2006 · 10.1103/physrevlett.97.045504

• The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds

  Nature Physics · 2005 · 10.1038/nphys119

• First principles methods using CASTEP

  Zeitschrift für Kristallographie - Crystalline Materials · 2005 · https://doi.org/10.1524/zkri.220.5.567.65075

• Accurate First Principles Prediction of 17O NMR Parameters in SiO2: Assignment of the Zeolite Ferrierite Spectrum

  Journal of the American Chemical Society · 2002 · 10.1021/ja027124r

• First-principles simulation: ideas, illustrations and the CASTEP code

  Journal of Physics Condensed Matter · 2002 · https://doi.org/10.1088/0953-8984/14/11/301

• All-electron magnetic response with pseudopotentials: NMR chemical shifts

  Physical review. B, Condensed matter · 2001 · https://doi.org/10.1103/physrevb.63.245101

• Theoretical Strength and Cleavage of Diamond

  Physical Review Letters · 2000 · 10.1103/physrevlett.84.5160

• Electronic structure, properties, and phase stability of inorganic crystals: A pseudopotential plane-wave study

  International Journal of Quantum Chemistry · 2000 · https://doi.org/10.1002/(sici)1097-461x(2000)77:5<895::aid-qua10>3.0.co;2-c

• Mechanism for linear and nonlinear optical effects in β − BaB 2 O 4 crystals

  Physical review. B, Condensed matter · 1999 · 10.1103/physrevb.60.13380

• Population analysis of plane-wave electronic structure calculations of bulk materials

  Physical review. B, Condensed matter · 1996 · 10.1103/physrevb.54.16317

Current projects

No projects listed.