Research Highlights

CASTEP is used in a large number of publications each year (over 900 in 2015 alone). A few recent papers are highlighted below. A full list of all papers published using CASTEP is maintained by Dassault Systèmes BIOVIA. There is separate list for publications using NMR CASTEP.


  • Kurt Lejaeghere, Gustav Bihlmayer, Torbjörn Björkman, Peter Blaha, Stefan Blügel, Volker Blum, Damien Caliste, Ivano E. Castelli, Stewart J. Clark, Andrea Dal Corso, Stefano de Gironcoli, Thierry Deutsch, John Kay Dewhurst, Igor Di Marco, Claudia Draxl, Marcin Dułak, Olle Eriksson, José A. Flores-Livas, Kevin F. Garrity, Luigi Genovese, Paolo Giannozzi, Matteo Giantomassi, Stefan Goedecker, Xavier Gonze, Oscar Grånäs, E. K. U. Gross, Andris Gulans, François Gygi, D. R. Hamann, Phil J. Hasnip, N. A. W. Holzwarth, Diana Iuşan, Dominik B. Jochym, François Jollet, Daniel Jones, Georg Kresse, Klaus Koepernik, Emine Küçükbenli, Yaroslav O. Kvashnin, Inka L. M. Locht, Sven Lubeck, Martijn Marsman, Nicola Marzari, Ulrike Nitzsche, Lars Nordström, Taisuke Ozaki, Lorenzo Paulatto, Chris J. Pickard, Ward Poelmans, Matt I. J. Probert, Keith Refson, Manuel Richter, Gian-Marco Rignanese, Santanu Saha, Matthias Scheffler, Martin Schlipf, Karlheinz Schwarz, Sangeeta Sharma, Francesca Tavazza, Patrik Thunström, Alexandre Tkatchenko, Marc Torrent, David Vanderbilt, Michiel J. van Setten, Veronique Van Speybroeck, John M. Wills, Jonathan R. Yates, Guo-Xu Zhang, Stefaan Cottenier
    Reproducibility in density functional theory calculations of solids
    Science 351 (6280) (2016).
  • Deming Liu et al.
    Three-dimensional controlled growth of monodisperse sub-50 nm heterogeneous nanocrystals
    Nature Communications 7 (2016) 10254.
  • Laura Ascherl et al.
    Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
    Nature Chemistry 8 (2016) 310-316.
  • Martin Dracinsky, Petr Bour, and Paul Hodgkinson
    Temperature Dependence of NMR Parameters Calculated from Path Integral Molecular Dynamics Simulations
    Journal of Chemical Theory and Computation 12 (2016) 968-973.
  • Sujoy Karan et al.
    Spin Manipulation by Creation of Single-Molecule Radical Cations
    Physical Review Letters 116 (2016) 027201
  • Hironori Fujito et al.
    Layered Perovskite Oxychloride Bi4NbO8Cl: A Stable Visible Light Responsive Photocatalyst for Water Splitting
    J. Am. Chem. Soc. 138 (2016) 2082-2085.
  • Weikang Wu et al.
    Liquid-Liquid Phase Transition in Nanoconfined Silicon Carbide
    J. Am. Chem. Soc. 138 (2016) 2815-2822.
  • Sangen Zhao et al.
    Designing a Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material without a Structural Instability Problem
    J. Am. Chem. Soc. 138 (2016) 2961-2964.








  • Xinchen Wang et al.,
    A metal-free polymeric photocatalyst for hydrogen production from water under visible light,
    Nature Materials 8 (2009) 76–80
  • M. Blanco-Rey, S. J. Pratt, and S. J. Jenkins
    Surface Stress of Stepped Chiral Metal Surfaces
    Physical Review Letters 102 (2009) 026102
  • A. Dominic Fortes, Emmanuelle Suard, Marie-Hlne Leme-Cailleau, Christopher J. Pickard and Richard J. Needs
    Crystal Structure of Ammonia Monohydrate Phase II
    Journal of American Chemical Society 131 (2009) 13508–13515
  • Chris J. Pickard and R. J. Needs
    High-Pressure Phases of Nitrogen
    Physical Review Letters 102 (2009) 125702
  • Johan M. Carlsson, Felix Hanke, Suljo Linic, and Matthias Scheffler
    Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene
    Physical Review Letters 102 (2009) 166104
  • S. Cadars et al.,
    Atomic Positional Versus Electronic Order in Semiconducting ZnSe Nanoparticles
    Physical Review Letters 103 (2009) 136802 ( abstract )
  • S. J. Clark and J. Robertson
    Energy levels of oxygen vacancies in BiFeO3 by screened exchange
    Applied Physics Letters 94 (2009) 022902
  • Ivan Hung et al.,
    Probing Heteronuclear 15N-17O and 13C-17O Connectivities and Proximities by Solid-State NMR Spectroscopy
    Journal of American Chemical Society 131 (2009) 1820–1834


  • Gonzalo Otero et al.,
    Fullerenes from aromatic precursors by surface-catalysed cyclodehydrogenation
    Nature 454 (2008) 865–868
  • Chris J. Pickard and R. J. Needs
    Highly compressed ammonia forms an ionic crystal
    Nature Materials 7 (2008) 775–779
  • Andrew L. Goodwin et al.,
    Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6],
    Science 319 (2008) 794–797
  • Sian A. Joyce, Jonathan R. Yates, Chris J. Pickard, and Steven P. Brown
    Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State
    J. Am. Chem. Soc. 130 (2008) 12663–1267
  • Kideok D. Kwon, Keith Refson and Garrison Sposito
    Defect-Induced Photoconductivity in Layered Manganese Oxides: A Density Functional Theory Study
    Physical Review Letters 100 (2008) 146601
  • Bjoern Winkler et al.,
    Dispersion Relation of an OH-Stretching Vibration from Inelastic X-Ray Scattering
    Physical Review Letters 101 (2008) 065501