Research Highlights

CASTEP is used in a large number of publications each year (over 1000 in 2019 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 a 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.
  • Yu Wang, Feng Li, Yafei Li & Zhongfang Chen,
    Semi-metallic Be5C2 monolayer global minimum with quasi-planar pentacoordinate carbons and negative Poisson's ratio,
    Nature Communications 7 (2016) 11488
  • Jason Potticary et al.
    An unforeseen polymorph of coronene by the application of magnetic fields during crystal growth,
    Nature Communications 7 (2016) 11555
  • Wei-Jin Li et al.
    Integration of metal-organic frameworks into an electrochemical dielectric thin film for electronic applications,
    Nature Communications 7 (2016) 11830
  • Janne Kalikka et al.
    Strain-engineered diffusive atomic switching in two-dimensional crystals,
    Nature Communications 7 (2016) 11983
  • Yonggang Wang et al.
    Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets,
    Nature Communications 7 (2016) 12214
  • Viktor V. Struzhkin et al.
    Synthesis of sodium polyhydrides at high pressures,
    Nature Communications 7 (2016) 12267
  • Laura Ascherl et al.
    Molecular docking sites designed for the generation of highly crystalline covalent organic frameworks
    Nature Chemistry 8 (2016) 310-316.
  • Agnes Dewaele et al.
    Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure,
    Nature Chemistry 8 (2016) 784-790
  • 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.
  • Samantha K. Callear, Ian P. Silverwood, Arunabhiram Chutia, C. Richard A. Catlow, Stewart F. Parker,
    The reaction of formic acid with Raney(TM) copper,
    Proceedings of the Royal Society A 472 (2016) 2016.026
  • Sujoy Karan et al.
    Spin Manipulation by Creation of Single-Molecule Radical Cations
    Physical Review Letters 116 (2016) 027201
  • Reinhard J. Maurer et al.,
    Thermal and Electronic Fluctuations of Flexible Adsorbed Molecules: Azobenzene on Ag(111),
    Physical Review Letters 116 (2016) 146101
  • Simon P. Rittmeyer et al.,
    Energy Dissipation during Diffusion at Metal Surfaces: Disentangling the Role of Phonons versus Electron-Hole Pairs,
    Physical Review Letters 117 (2016) 196001
  • 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.
  • Xiaobin Fan et al.
    Controlled Exfoliation of MoS2 Crystals into Trilayer Nanosheets,
    J. Am. Chem. Soc. 138 (2016) 5143-5149
  • Maxence Valla et al.
    Role of Tricoordinate Al Sites in CH3ReO3/Al2O3 Olefin Metathesis Catalysts,
    J. Am. Chem. Soc. 138 (2016) 6774-6785
  • Guangmao Li, Kui Wu, Qiong Liu, Zhihua Yang, and Shilie Pan,
    Na2ZnGe2S6: A New Infrared Nonlinear Optical Material with Good Balance between Large Second-Harmonic Generation Response and High Laser Damage Threshold,
    J. Am. Chem. Soc. 138 (2016) 7422-7428
  • Lin Li et al.
    A New Deep-Ultraviolet Transparent Orthophosphate LiCs2PO4 with Large Second Harmonic Generation Response,
    J. Am. Chem. Soc. 138 (2016) 9101-9104
  • Mathew Savage et al.,
    Observation of Binding and Rotation of Methane and Hydrogen within a Functional Metal-Organic Framework,
    J. Am. Chem. Soc. 138 (2016) 9119-9127
  • Virginia Diez-Gomez, Kamel Arbi, and Jesus Sanz,
    Modeling Ti/Ge Distribution in LiTi2-xGex(PO4)3 NASICON Series by 31P MAS NMR and First-Principles DFT Calculations,
    J. Am. Chem. Soc. 138 (2016) 9479-9486
  • Shintaro Fujii, Maxim Ziatdinov, Shuhei Higashibayashi, Hidehiro Sakurai, and Manabu Kiguchi,
    Bowl Inversion and Electronic Switching of Buckybowls on Gold,
    J. Am. Chem. Soc. 138 (2016) 12142-12149
  • Akifumi Takanabe et al.
    Optical Activity and Optical Anisotropy in Photomechanical Crystals of Chiral Salicylidenephenylethylamines,
    J. Am. Chem. Soc. 138 (2016) 15066-15077

older research highlights