Research Highlights

The CASTEP, ONETEP and CONQUEST software packages developed by UKCP members are used in a large number of publications each year (over 2000 in 2021 alone). A few recent papers are highlighted below. BIOVIA maintain a full list of all papers published using CASTEP and ONETEP. There is separate list for publications using NMR CASTEP.

A selection of research highlights, including UKCP-funded student internship projects, can also be found here.








  • 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
  • Steven Lukman et al.
    Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering,
    Nature Communications 7 (2016) 13622
  • 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
  • David H. P. Turban, Gilberto Teobaldi, David D. O'Regan, and Nicholas D. M. Hine
    Supercell convergence of charge-transfer energies in pentacene molecular crystals from constrained DFT
    Physical Review B 93 (2016) 165102.
  • E Poli et al.
    The potential of imogolite nanotubes as (co-)photocatalysts: a linear-scaling density functional theory study
    Journal of Physics: Condensed Matter 28 (2016) 074003
  • 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
  • Gabriel C. Constantinescu and Nicholas D. M. Hine,
    Multipurpose Black-Phosphorus/hBN Heterostructures,
    Nano Letters 16 (2016) 2586-2594
  • Jolyon Aarons, Misbah Sarwar, David Thompsett, and Chris-Kriton Skylaris,
    Perspective: Methods for large-scale density functional calculations on metallic systems,
    The Journal of Chemical Physics 145 (2016) 220901








  • 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
  • T. Miyazaki, D. R. Bowler, M. J. Gillan and T. Ohno,
    The energetics of hut-cluster self-assembly in Ge/Si(001) from linear-scaling DFT calculations
    J. Phys. Soc. Jpn. 77, 123706 (2008)