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Chemistry

D-Index
101
Citations
67478
World Ranking
1196
National Ranking
62

Overview

Chris J. Pickard is affiliated with the University of Cambridge in the United Kingdom and has an extensive publication record in materials science and physics. Their research spans a variety of topics with a strong focus on crystallography, geophysics, and materials chemistry.

Their recent notable papers include:

  • The first-principles phase diagram of monolayer nanoconfined water (2022, Nature)
  • Revisiting metal fluorides as lithium-ion battery cathodes (2021, Nature Materials)
  • Evidence for supercritical behaviour of high-pressure liquid hydrogen (2020, Nature)
  • Hydrogen Pentagraphenelike Structure Stabilized by Hafnium: A High-Temperature Conventional Superconductor (2020, Physical Review Letters)
  • Perspectives for next generation lithium-ion battery cathode materials (2021, APL Materials)

Frequent co-authors in their work include:

  • R. J. Needs
  • Yanming Ma
  • Feng Peng
  • Lewis J. Conway
  • Ying Sun

Chris J. Pickard's publications appear most often in these venues:

  • The Cambridge Structural Database
  • arXiv (Cornell University)
  • Physical Review B
  • Nature Communications
  • The Journal of Physical Chemistry Letters

The scientist primarily operates in the fields of Materials Science and Physics and Astronomy. Their subfields of study include Materials Chemistry, Geophysics, Atomic and Molecular Physics and Optics, Condensed Matter Physics, and Biomedical Engineering.

The topics they frequently address are:

  • X-ray Diffraction in Crystallography
  • High-pressure geophysics and materials
  • Crystallization and Solubility Studies
  • Advanced Chemical Physics Studies
  • Machine Learning in Materials Science
  • Hydrogen Storage and Materials
  • Rare-earth and actinide compounds

Best Publications

  • First principles methods using CASTEP

    Stewart J. Clark;Matthew D. Segall;Chris J. Pickard;Phil J. Hasnip

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

    M D Segall;Philip J D Lindan;M J Probert;C J Pickard

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

    V. Milman;B. Winkler;J. A. White;C. J. Pickard

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

    Chris J. Pickard;Francesco Mauri

  • Reproducibility in density functional theory calculations of solids

    Kurt Lejaeghere;Gustav Bihlmayer;Torbjörn Björkman;Torbjörn Björkman;Peter Blaha

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

    M. D. Segall;R. Shah;C. J. Pickard;M. C. Payne

  • Ab initio random structure searching

    Chris J Pickard;R J Needs

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

    Jonathan R. Yates;Chris J. Pickard;Francesco Mauri

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

    Feng Peng;Ying Sun;Chris J. Pickard;Richard J. Needs

  • Structure of phase III of solid hydrogen

    Chris J. Pickard;Richard J. Needs

  • High-pressure phases of silane.

    Chris J. Pickard;R. J. Needs

  • Structure prediction drives materials discovery

    Artem R. Oganov;Artem R. Oganov;Artem R. Oganov;Chris J. Pickard;Chris J. Pickard;Qiang Zhu;Richard J. Needs

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

    Anthony M. Reilly;Richard I. Cooper;Claire S. Adjiman;Saswata Bhattacharya

  • First-principles calculation of NMR parameters using the gauge including projector augmented wave method:a chemist's point of view

    Christian Bonhomme;Christel Gervais;Florence Babonneau;Cristina Coelho

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

    Jiao Lin;Ming-Hsien Lee;Zhi-Ping Liu;Chuangtian Chen

  • High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor.

    Ion Errea;Ion Errea;Matteo Calandra;Christopher Pickard;Joseph Nelson

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

    Mickael Profeta;Francesco Mauri;Chris J. Pickard

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

    David A. Bardwell;Claire S. Adjiman;Yelena A. Arnautova;Ekaterina Bartashevich

  • Density functional theory in the solid state

    Philip J. Hasnip;Keith Refson;Matt I. J. Probert;Jonathan R. Yates

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

    Li Zhu;Hanyu Liu;Chris J. Pickard;Guangtian Zou

  • Population analysis in plane wave electronic structure calculations

    M. D. Segall;C. J. Pickard;R. Shah;M. C. Payne

Frequent Co-Authors

Richard J. Needs
Richard J. Needs University of Cambridge
Francesco Mauri
Francesco Mauri Sapienza University of Rome
Mike C. Payne
Mike C. Payne University of Cambridge
Sharon E. Ashbrook
Sharon E. Ashbrook University of St Andrews
Yanming Ma
Yanming Ma Jilin University
Alexander F. Goncharov
Alexander F. Goncharov Carnegie Institution for Science
Clare P. Grey
Clare P. Grey University of Cambridge
Angelos Michaelides
Angelos Michaelides University of Cambridge
Steven P. Brown
Steven P. Brown University of Warwick
Robin K. Harris
Robin K. Harris Durham University

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