UKCP
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.
2022
- Zan Li et al.,
A nanodispersion-in-nanograins strategy for ultra-strong, ductile and stable metal nanocomposites
Nature Communications 13 (2022) 5581 - David Billington et al.,
Radio-Frequency Manipulation of State Populations in an Entangled Fluorine-Muon-Fluorine System
Physical Review Letters 129 (2022) 077201 - Joseph G. O'Connell et al.,
Selective separation of light rare-earth elements by supramolecular encapsulation and precipitation
Nature Communications 13 (2022) 4497 - Umbertoluca Ranieri et al.,
Formation and Stability of Dense Methane-Hydrogen Compounds
Physical Review Letters 128 (2022) 215702 - Durga Prasad Karothu et al.,
Exceptionally high work density of a ferroelectric dynamic organic crystal around room temperature
Nature Communications 13 (2022) 2823 - Feilong Xing et al.,
Ternary platinum-cobalt-indium nanoalloy on ceria as a highly efficient catalyst for the oxidative dehydrogenation of propane using CO2
Nature Catalysis 5 (2022) 55-65 - Shangheng Liu et al.,
A top-down strategy for amorphization of hydroxyl compounds for electrocatalytic oxygen evolution
Nature Communications 13 (2022) 1187 - Gao-Feng Han et al.,
Abrading bulk metal into single atoms
Nature Nanotechnology 17 (2022) 403-407
2021
- Khac Thuan Nguyen et al.,
Unusual hydrogen implanted gold with lattice contraction at increased hydrogen content
Nature Communications 12 (2021) 1560 - Mingzi Sun et al.,
Understanding contact electrification at liquid-solid interfaces from surface electronic structure
Nature Communications 12 (2021) 1752 - Changhong Zhan et al.,
Subnanometer high-entropy alloy nanowires enable remarkable hydrogen oxidation catalysis
Nature Communications 12 (2021) 6261 - Muhammad A. Shehzad et al.,
Shielded goethite catalyst that enables fast water dissociation in bipolar membranes
Nature Communications 12 (2021) 9 - Zhenhua Li et al.,
Photoelectrocatalytic C-H halogenation over an oxygen vacancy-rich TiO2 photoanode
Nature Communications 12 (2021) 6698 - Longfei Lin et al.,
Control of zeolite microenvironment for propene synthesis from methanol
Nature Communications 12 (2021) 822 - Kohsuke Mori et al.,
Hydrogen spillover-driven synthesis of high-entropy alloy nanoparticles as a robust catalyst for CO2 hydrogenation
Nature Communications 12 (2021) 3884 - Luke M. M. Kinsman et al.,
Tuneable separation of gold by selective precipitation using a simple and recyclable diamide
Nature Communications 12 (2021) 6258 - Anton Tamtögl et al.,
Motion of water monomers reveals a kinetic barrier to ice nucleation on graphene
Nature Communications 12 (2021) 3120 - Hongxiang Zong et al.,
Free electron to electride transition in dense liquid potassium
Nature Physics 17 (2021) 955-960
2020
- Jin Shen et al.,
Simultaneous interlayer and intralayer space control in two-dimensional metal-organic frameworks for acetylene/ethylene separation
Nature Communications 11 (2020) 6259 - Yunxu Chen et al.,
Universal growth of ultra-thin III-V semiconductor single crystals
Nature Communications 11 (2020) 3979 - Hongxiang Zong et al.,
Understanding high pressure molecular hydrogen with a hierarchical machine-learned potential
Nature Communications 11 (2020) 5014 - Yanzhou Li et al.,
Coordination assembly of 2D ordered organic metal chalcogenides with widely tunable electronic band gaps
Nature Communications 11 (2020) 261 - Xingxing Jiang et al.,
Anomalous mechanical materials squeezing three-dimensional volume compressibility into one dimension
Nature Communications 11 (2020) 5593 - Shuxing Bai et al.,
High-efficiency direct methane conversion to oxygenates on a cerium dioxide nanowires supported rhodium single-atom catalyst
Nature Communications 11 (2020) 954 - Hongdong Li et a;.,
Fast site-to-site electron transfer of high-entropy alloy nanocatalyst driving redox electrocatalysis
Nature Communications 11 (2020) 5437 - Yuhai Dou et al.,
Approaching the activity limit of CoSe2 for oxygen evolution via Fe doping and Co vacancy
Nature Communications 11 (2020) 1664 - Anton Tamtögl et al.,
Nanoscopic diffusion of water on a topological insulator
Nature Communications 11 (2020) 278 - Yuki Nakaya et al.,
Single-atom Pt in intermetallics as an ultrastable and selective catalyst for propane dehydrogenation
Nature Communications 11 (2020) 2838 - Shujing Jia et al.,
Ultrahigh drive current and large selectivity in GeS selector
Nature Communications 11 (2020) 4636 - Wang Gao et al.,
Determining the adsorption energies of small molecules with the intrinsic properties of adsorbates and substrates
Nature Communications 11 (2020) 4636 - Giuliana Di Martino et al.,
Real-time in situ optical tracking of oxygen vacancy migration in memristors
Nature Electronics 3 (2020) 687-693 - Gao-Feng Chen et al.,
Electrochemical reduction of nitrate to ammonia via direct eight-electron transfer using a copper-molecular solid catalyst
Nature Energy 5 (2020) 605-613 - Li Ding et al.,
Effective ion sieving with Ti3C2Tx MXene membranes for production of drinking water from seawater
Nature Sustainability 3 (2020) 296-302 - Jia Li et al.,
General synthesis of two-dimensional van der Waals heterostructure arrays,
Nature 579 (2020) 368–374 - Yimu Chen et al.,
Strain engineering and epitaxial stabilization of halide perovskites,
Nature 577 (2020) 209-215 - Long Kuai et al.,
Titania supported synergistic palladium single atoms and nanoparticles for room temperature ketone and aldehydes hydrogenation,
Nature Communications 11 (2020) 48 - Mingyu Hu et al.,
Sub-1.4eV bandgap inorganic perovskite solar cells with long-term stability,
Nature Communications 11 (2020) 151 - Yoshinobu Kamakura et al.,
Semiconductive Nature of Lead-Based Metal–Organic Frameworks with Three-Dimensionally Extended Sulfur Secondary Building Units,
Journal of the American Chemical Society 142 (2020) 27-32
2019
- Edward J. Higgins, Phil J. Hasnip and Matt I.J. Probert,
Simultaneous Prediction of the Magnetic and Crystal Structure of Materials Using a Genetic Algorithm,
Crystals. 439 (2019) - Nick Woods, Mike Payne and Philip Hasnip,
Computing the Self-Consistent Field in Kohn-Sham Density Functional Theory,
J. Phys: Cond. Matter 31, 453001 (2019) - D. F. Bowman et al.,
Role of defects in determining the magnetic ground state of ytterbium titanate,
Nature Communications 10 (2019) 637 - Yihua Chen et al.,
Impacts of alkaline on the defects property and crystallization kinetics in perovskite solar cells,
Nature Communications 10 (2019) 1112 - Yipeng Zang et al.,
Tuning orbital orientation endows molybdenum disulfide with exceptional alkaline hydrogen evolution capability,
Nature Communications 10 (2019) 1217 - Xue Zhou et al.,
Observation of an oxonium ion intermediate in ethanol dehydration to ethene on zeolite,
Nature Communications 10 (2019) 1961 - Liming Sun et al.,
Double-shelled hollow rods assembled from nitrogen/sulfur-codoped carbon coated indium oxide nanoparticles as excellent photocatalysts,
Nature Communications 10 (2019) 2270 - Dui Ma et al.,
Highly active nanostructured CoS2/CoS heterojunction electrocatalysts for aqueous polysulfide/iodide redox flow batteries,
Nature Communications 10 (2019) 3367 - Xinchen Kang et al.,
Integration of mesopores and crystal defects in metal-organic frameworks via templated electrosynthesis,
Nature Communications 10 (2019) 4466 - Dominique Laniel et al.,
Synthesis of magnesium-nitrogen salts of polynitrogen anions,
Nature Communications 10 (2019) 4515 - Bin-Bin Cui et al.,
Locally collective hydrogen bonding isolates lead octahedra for white emission improvement,
Nature Communications 10 (2019) 5190 - Juan Wang et al.,
Amorphization activated ruthenium-tellurium nanorods for efficient water splitting,
Nature Communications 10 (2019) 5692 - Cong Liu et al.,
Multiple superionic states in helium-water compounds,
Nature Physics 15 (2019) 1065-1070 - Qian Wang et al.,
Oxysulfide photocatalyst for visible-light-driven overall water splitting,
Nature Materials 18 (2019) 827-832 - Ligang Wang et al.,
A Eu3+-Eu2+ ion redox shuttle imparts operational durability to Pb-I perovskite solar cells,
Science 363 (2019) 265-270
2018
- Elise Pachoud, James Cumby, Calum T. Lithgow, and J. Paul Attfield,
Charge Order and Negative Thermal Expansion in V2OPO4,
Journal of the American Chemical Society 140 (2018) 636-641 - Yunxia Song, Min Luo, Fei Liang, Ning Ye and Zheshuai Lin,
The second-harmonic generation intensification derived from localization conjugated π-orbitals in O22−,
Chemical Communications 54 (2018) 1445-1448 - Edgar A. Engel, Andrea Anelli, Michele Ceriotti, Chris J. Pickard & Richard J. Needs,
Mapping uncharted territory in ice from zeolite networks to ice structures,
Nature Communications 9 (2018) 2173 - Jian Jiang et al.,
Atomic-level insight into super-efficient electrocatalytic oxygen evolution on iron and vanadium co-doped nickel (oxy)hydroxide,
Nature Communications 9 (2018) 2885 - Ka. H. Hong, Angel M. Arevalo-Lopez, James Cumby, Clemens Ritter & J. Paul Attfield,
Long range electronic phase separation in CaFe3O5,
Nature Communications 9 (2018) 2975 - Volker L. Deringer, Chris J. Pickard, and Gábor Csányi
Data-Driven Learning of Total and Local Energies in Elemental Boron
Phys. Rev. Lett. 120 (2018) 156001 - Bartomeu Monserrat et al.,
Structure and Metallicity of Phase V of Hydrogen,
Physical Review Letters 120 (2018) 255701 - Bartomeu Monserrat, Miguel Martinez-Canales, Richard J. Needs, and Chris J. Pickard,
Helium-Iron Compounds at Terapascal Pressures,
Physical Review Letters 121 (2018) 015301
2017
- Florian Moreau et al.,
Unravelling exceptional acetylene and carbon dioxide adsorption within a tetra-amide functionalized metal-organic framework,
Nature Communications 8 (2017) 14085 - Xuemiao Yin et al.,
Rare earth separations by selective borate crystallization,
Nature Communications 8 (2017) 14438 - Peng-Fei Li et al.,
A semiconducting molecular ferroelectric with a bandgap much lower than that of BiFeO3,
NPG Asia Materials 9 (2017) e342 - Arsham Ghasemi et al.,
Van der Waals epitaxy between the highly lattice mismatched Cu-doped FeSe and Bi2Te3,
NPG Asia Materials 9 (2017) e402 - Giorgio Sernicola et al.,
In situ stable crack growth at the micron scale,
Nature Communications 8 (2017) 108 - Jun Chen et al.,
Tunable thermal expansion in framework materials through redox intercalation,
Nature Communications 8 (2017) 14441 - Bjorn Wehinger, Alessandro Mirone, Michael Krisch, and Alexei Bosak,
Full Elasticity Tensor from Thermal Diffuse Scattering,
Physical Review Letters 118 (2017) 035502 - Ioan B. Magdau and Graeme J. Ackland,
Infrared Peak Splitting from Phonon Localization in Solid Hydrogen,
Physical Review Letters 118 (2017) 145701 - Xigui Yang et al.,
Novel Superhard sp3 Carbon Allotrope from Cold-Compressed C70 Peapods,
Physical Review Letters 118 (2017) 245701 - Matthew J. Cliffe et al.,
Metal–Organic Nanosheets Formed via Defect-Mediated Transformation of a Hafnium Metal–Organic Framework,
Journal of the American Chemical Society 139 (2017) 5397-5404 - Joshua M. Stratford et al.,
Investigating Sodium Storage Mechanisms in Tin Anodes: A Combined Pair Distribution Function Analysis, Density Functional Theory, and Solid-State NMR Approach,
Journal of the American Chemical Society 139 (2017) 7273-7286 - Zamirbek Akimbekov et al.,
Experimental and Theoretical Evaluation of the Stability of True MOF Polymorphs Explains Their Mechanochemical Interconversions,
Journal of the American Chemical Society 139 (2017) 7952-7957 - Nicholas D M Hine,
Linear-scaling density functional theory using the projector augmented wave method,
Journal of Physics: Condensed Matter 29 (2017) 024001
2016
- 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
2015
- T. J. Zuehlsdorff, N. D. M. Hine, M. C. Payne and P. D. Haynes
Linear-scaling time-dependent density-functional theory beyond the Tamm-Dancoff approximation: Obtaining efficiency and accuracy with in situ optimised local orbitals
J. Chem. Phys. 143 (2015) 204107 - Fatma Al Ma’Mari et al.
Beating the Stoner criterion using molecular interfaces
Nature 524 (2015) 69-73 - Jinhua Hong et al.
Exploring atomic defects in molybdenum disulphide monolayers
Nature Communications 6 (2015) 6293 - Li Yuan et al.
Controlling the direction of rectification in a molecular diode
Nature Communications 6 (2015) 6324 - Sihai Yang et al.
Supramolecular binding and separation of hydrocarbons within a functionalized porous metal-organic framework
Nature Chemistry 7 (2015) 121-129 - Sangen Zhao et al.
Beryllium-Free Rb3Al3B3O10F with Reinforced Interlayer Bonding as a Deep-Ultraviolet Nonlinear Optical Crystal
J. Am. Chem. Soc. 137 (2015) 2207-2210 - Gunwoo Kim, John M. Griffin, Frederic Blanc, Sossina M. Haile and Clare P. Grey
Characterization of the Dynamics in the Protonic Conductor CsH2PO4 by 17O Solid-State NMR Spectroscopy and First-Principles Calculations: Correlating Phosphate and Protonic Motion
J. Am. Chem. Soc. 137 (2015) 3867-3876 - Yinwei Li et al.
Metallic Icosahedron Phase of Sodium at Terapascal Pressures
Physical Review Letters 114 (2015) 125501 - Ion Errea et al.
High-Pressure Hydrogen Sulfide from First Principles: A Strongly Anharmonic Phonon-Mediated Superconductor
Physical Review Letters 114 (2015) 157004
2014
- Shahrouz Amini et al.
Textured fluorapatite bonded to calcium sulphate strengthen stomatopod raptorial appendages
Nature Communications 5 (2014) 3187 - K. Ogata et al.
Revealing lithium-silicide phase transformations in nano-structured silicon-based lithium ion batteries via in situ NMR spectroscopy
Nature Communications 5 (2014) 3217 - T.C. Asmara et al.
Mechanisms of charge transfer and redistribution in LaAlO3/SrTiO3 revealed by high-energy optical conductivity
Nature Communications 5 (2014) 3663 - Jing Hui He, Wei Mao, Guo Qin Xu & Eng Soon Tok
Orbital resolution of molecules covalently attached to a clean semiconductor surface
Nature Communications 5 (2014) 3721 - Sangen Zhao et al.
Beryllium-free Li4Sr(BO3)2 for deep-ultraviolet nonlinear optical applications
Nature Communications 5 (2014) 4019 - Li Zhu, Hanyu Liu, Chris J. Pickard, Guangtian Zou and Yanming Ma
Reactions of xenon with iron and nickel are predicted in the Earth's inner core
Nature Chemistry 6 (2014) 644-648 - Cedric Weber, Daniel J. Cole, David D. O'Regan, and Mike C. Payne
Renormalization of myoglobin-ligand binding energetics by quantum many-body effects
Proc. Natl. Acad. Sci. 111 (2014) 5790-5795 - Erika Davies, Karin H. Müller, Wai Ching Wong, Chris J. Pickard, David G. Reid, Jeremy N. Skepper, and Melinda J. Duer
Citrate bridges between mineral platelets in bone
Proc. Natl. Acad. Sci. 111 (2014) E1354-E1363 - A. I. Chumakov et al.
Role of Disorder in the Thermodynamics and Atomic Dynamics of Glasses
Phys. Rev. Lett. 112 (2014) 025502 - Michiaki Arita, David R. Bowler and Tsuyoshi Miyazaki
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms
J. Chem. Theor. Comput. (2014)
2013
- U. Terranova and D. R. Bowler
Δ Self-Consistent Field Method for Natural Anthocyanidin Dyes
J. Chem. Theory Comput., 2013, 9 (7), pp 3181–3188 - M. Todorovic, D.R. Bowler, M.J. Gillan and T. Miyazaki
Density-functional theory study of gramicidin A ion channel geometry and electronic properties
J. Roy. Soc.: Interface - M. Heiss et al.
Self-assembled quantum dots in a nanowire system for quantum photonics
Nature Materials 12 (2013) 439–444 - D. J. Voneshen, K. Refson et al
Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate
Nature Materials 12 (2013) 1028–1032 - Cedric Weber et al.
Importance of Many-Body Effects in the Kernel of Hemoglobin for Ligand Binding
Phys. Rev. Lett 110 (2013) 106402 - G. Baldi et al.
Emergence of Crystal-like Atomic Dynamics in Glasses at the Nanometer Scale
Phys. Rev. Lett 110, 185503 (2013)
2012
- G. Ferlat, A.P. Seitsonen, M. Lazzeri, and F. Mauri
Hidden polymorphs drive vitrification in B2O3
Nature Materials 11, 925 (2012) - S. Yang et al.
Selectivity and direct visualization of carbon dioxide and sulfur dioxide in a decorated porous host
Nature Chemistry 4, 887 (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 - C. Weber, D. D. O'Regan, N. D. M. Hine, M. C. Payne, G. Kotliar and P. B. Littlewood
Vanadium dioxide : A Peierls-Mott insulator stable against disorder
Physical Review Letters 108 (2012) 256402 - Philippe C. Aeberhard, Stephen R. Williams, Denis J. Evans, Keith Refson and William I. F. David
Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH4
Physical Review Letters 108 (2012) 095901
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
- D. R. Bowler and T. Miyazaki
Calculations for millions of atoms with density functional theory: linear scaling shows its potential
J. Phys.: Condens. Matter 22, 074207 (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
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