CASTEP
Research Highlights
CASTEP is used in a large number of publications each year (over 600 in 2011 alone). A few recent papers are highlighted below. A full list of all papers published using CASTEP is maintained by Accelrys. There is separate list for publications using NMR CASTEP
2012
- Michael R C Hunt and Stewart J Clark
Extraordinarily Long-Ranged Structural Relaxation in Defective Achiral Carbon Nanotubes
Phys. Rev. Lett 109, 265502 (2012) - Jiang Wei, Heng Ji, Wenhua Guo, Andriy H. Nevidomskyy and Douglas Natelson
Hydrogen stabilization of metallic vanadium dioxide in single-crystal nanobeams
Nature Nanotechnology 7 (2012) 357–362 - Miguel Martinez-Canales, Chris J. Pickard, Richard J. Needs
Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures
Physical Review Letters 108 (2012) 045704 - Rachel Nathaniel Kerber et al
Nature and Structure of Aluminum Surface Sites Grafted on Silica from a Combination of High-Field Aluminum-27 Solid-State NMR Spectroscopy and First-Principles Calculations
J. Am. Chem. Soc. 134 (2012) 6767–6775 - Jung-Il Hong et al.,
Magnetism in Dopant-Free ZnO Nanoplates
Nano Letters 12 (2012) 576–581 - Erika Davies, Melinda J. Duer, Sharon E. Ashbrook, and John M. Griffin
Applications of NMR Crystallography to Problems in Biomineralization: Refinement of the Crystal Structure and 31P Solid-State NMR Spectral Assignment of Octacalcium Phosphate
J. Am. Chem. Soc., 2012, 134 (30), pp 12508–12515
2011
- Xin-Zheng Li, Brent Walker, and Angelos Michaelides
Quantum nature of the hydrogen bond
PNAS 108 (2011) 6369–6373 - H. Hedgeland et al.
Weak Intermolecular Interactions in an Ionically Bound Molecular Adsorbate: Cyclopentadienyl/Cu(111)
Physical Review Letters 106 (2011) 186101 - Sylvian Cadars et al.,
Identification and Quantification of Defects in the Cation Ordering in Mg/Al Layered Double Hydroxides,
Chemistry of Materials 23 (2011) 2821–2831 - Frederic Blanc, Derek S. Middlemiss, Zhehong Gan, and Clare P. Grey,
Defects in Doped LaGaO3 Anionic Conductors: Linking NMR Spectral Features, Local Environments, and Defect Thermodynamics,
Journal of the American Chemical Society 133 (2011) 17662–17672 - Vlado K. Lazarov et al.,
Dynamically Stabilized Growth of Polar Oxides: The Case of MgO(111),
Physical Review Letters 107 (2011) 056101 - Chris J. Pickard and R. J. Needs,
Predicted Pressure-Induced s-Band Ferromagnetism in Alkali Metals,
Physical Review Letters 107 (2011) 087201 - Pooja M. Panchmatia et al.,
Oxygen Defects and Novel Transport Mechanisms in Apatite Ionic Conductors: Combined 17O NMR and Modeling Studies,
Angewandte Chemie International Edition 50 (2011) 9328–9333
2010
- Alvin L.-S. Chua, Nicole A. Benedek, Lin Chen, Mike W. Finnis and Adrian P. Sutton
A genetic algorithm for predicting the structures of interfaces in multicomponent systems
Nature Materials 9 (2010) 418–422 - Chris J. Pickard and R. J. Needs
Aluminium at terapascal pressures
Nature Materials 9 (2010) 624–627 - Florian von Wrochem et al.,
Efficient electronic coupling and improved stability with dithiocarbamate-based molecular junctions
Nature Nanotechnology 5 (2010) 618–624 - Xin-Zheng Li, Matthew I. J. Probert, Ali Alavi, and Angelos Michaelides
Quantum Nature of the Proton in Water-Hydroxyl Overlayers on Metal Surfaces
Physical Review Letters 104 (2010) 066102 - Alexandra Friedrich et al.,
Novel Rhenium Nitrides
Physical Review Letters 105 (2010) 085504 - D. Liu, S. Clark, and J. Robertson
Oxygen vacancy levels and electron transport in Al2O3
Applied Physics Letters 96 (2010) 032905 - John M. Griffin, Jonathan R. Yates, Andrew J. Berry, Stephen Wimperis, and Sharon E. Ashbrook
High-Resolution 19F MAS NMR Spectroscopy: Structural Disorder and Unusual J Couplings in a Fluorinated Hydroxy-Silicate
J. Am. Chem. Soc. 132 (2010) 15651–15660 - Karen E. Johnston et al.,
The Polar Phase of NaNbO3: A Combined Study by Powder Diffraction, Solid-State NMR, and First-Principles Calculations
J. Am. Chem. Soc. 132 (2010) 8732–8746
2009
- 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
2008
- 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
2007
- J. O. Sofo , A. S. Chaudhari, and G. D. Barber,
Graphane: A two-dimensional hydrocarbon
Phys. Rev. B 75, 153401 (2007)