UoC crest

Publications 2016

  1. Structural and configurational properties of nanoconfined monolayer ice from first principles. F Corsetti, P Matthews and E Artacho, Scientific Reports 6 18651 (2016)
  2. Localized soft elasticity in liquid crystal elastomers. TH Ware, JS Biggins, AF Shick, M Warner and TJ White, Nature Comm. 7 10781 (2016)
  3. Elution by Le Chatelier's principle for maximum recyclability of adsorbents: applied to polyacrylamidoxime adsorbents for extraction of uranium from seawater Y Oyola, S Vukovic and S Dai, Dalton Trans. 45 8532 - 8540 (2016)
  4. Extreme Nanowires: The Smallest Crystals in the Smallest Nanotubes J Sloan et al., (2016)
  5. Real-time observation of multiexcitonic states in ultrafast singlet fission using coherent 2D electronic spectroscopy. AA Bakulin, SE Morgan, TB Kehoe, MW Wilson, AW Chin, D Zigmantas, D Egorova and A Rao, Nature Chem. 8 16 - 23 (2016)
  6. Shape-programmable MATERIALS C Modes and M Warner, Phys. Today 69 32 - 38 (2016)
  7. Transition metal coordination complexes of chrysazin PJ Beldon, S Henke, B Monserrat, S Tominaka, N Stock and AK Cheetham, Cryst. Eng. Comm. 18 5121 - 5129 (2016)
  8. Integration of graphene into nanoelectronic devices: Insights from atomistic simulations M García-Mota, DJ Oroya, E Artacho, X Cartoixà and JJ Palacios, Advanced Materials - TechConnect Briefs 2016 1 53 - 56 (2016)
  9. Deep sequencing as a probe of normal stem cell fate and preneoplasia in human epidermis. BD Simons, P. Natl. Acad. Sci. USA 113 128 - 133 (2016)
  10. Uncovering the Number and Clonal Dynamics of Mesp1 Progenitors during Heart Morphogenesis. S Chabab, F Lescroart, S Rulands, N Mathiah, BD Simons and C Blanpain, Cell Rep. 14 1 - 10 (2016)
  11. Structural and configurational properties of nanoconfined monolayer ice from first principles F Corsetti, P Matthews and E Artacho, Scientific Reports 6 18651 (2016)
  12. Vibrational averages along thermal lines B Monserrat, Phys. Rev. B 014302 (2016)
  13. Vibrational averages along thermal lines B Monserrat, Phys. Rev. B 93 014302 (2016)
  14. Dissociation products and structures of solid H2 S at strong compression Y Li et al., Phys. Rev. B 93 020103 (2016)
  15. Emergence of an Apical Epithelial Cell Surface In Vivo. J Sedzinski, E Hannezo, F Tu, M Biro and JB Wallingford, Dev. Cell 36 24 - 35 (2016)
  16. Driven impurity in an ultracold one-dimensional Bose gas with intermediate interaction strength C Castelnovo, JS Caux and SH Simon, Phys. Rev. A 93 013613 (2016)
  17. Synthetic Spin-Orbit Coupling in an Optical Lattice Clock. ML Wall, AP Koller, S Li, X Zhang, NR Cooper, J Ye and AM Rey, Phys. Rev. Lett. 116 035301 (2016)
  18. Human keratinocytes have two interconvertible modes of proliferation. A Roshan, K Murai, J Fowler, BD Simons, V Nikolaidou-Neokosmidou and PH Jones, Nat. Cell Biol. 18 145 - 156 (2016)
  19. Phase-dependent exciton transport and energy harvesting from thermal environments S Oviedo-Casado, J Prior, AW Chin, R Rosenbach, SF Huelga and MB Plenio, Phys. Rev. A 93 020102 (2016)
  20. Simulating open quantum dynamics with time-dependent variational matrix product states: Towards microscopic correlation of environment dynamics and reduced system evolution FAYN Schroeder and AW Chin, Phys. Rev. B 93 075105 (2016)
  21. Pseudopotentials for an ultracold dipolar gas TM Whitehead and GJ Conduit, Phys. Rev. A 93 022706 (2016)
  22. A one-dimensional statistical mechanics model for nucleosome positioning on genomic DNA S Tesoro, I Ali, AN Morozov, N Sulaiman and D Marenduzzo, Phys. Biol. 13 (2016)
  23. Persistence, period and precision of autonomous cellular oscillators from the zebrafish segmentation clock AB Webb, IM Lengyel, DJ Joerg, G Valentin, F Jülicher, LG Morelli and AC Oates, Elife 5 e08438 (2016)
  24. Scattering of universal fermionic clusters in the resonating group method P Naidon, S Endo and AM Garcia-Garcia, J. Phys. B - At. Mol. Opt. Phys. 49 034002 (2016)
  25. Tracking Sodium-Antimonide Phase Transformations in Sodium-Ion Anodes: Insights from Operando Pair Distribution Function Analysis and Solid-State NMR Spectroscopy. PK Allan, JM Griffin, A Darwiche, OJ Borkiewicz, KM Wiaderek, KW Chapman, AJ Morris, PJ Chupas, L Monconduit and CP Grey, J. Am. Chem. Soc. 138 2352 - 2365 (2016)
  26. Enhanced Configurational Entropy in High-Density Nanoconfined Bilayer Ice. F Corsetti, J Zubeltzu and E Artacho, Phys. Rev. Lett. 116 085901 (2016)
  27. Genetic Correlations Greatly Increase Mutational Robustness and Can Both Reduce and Enhance Evolvability. SF Greenbury, S Schaper, SE Ahnert and AA Louis, PLOS Comp. Bio. 12 e1004773 (2016)
  28. Reply to Martincorena et al.: Evidence for constrained positive selection of cancer mutations in normal skin is lacking. BD Simons, P. Natl. Acad. Sci. USA 113 E1130 - E1131 (2016)
  29. Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines B Monserrat, Phys. Rev. B 100301(R) (2016)
  30. Correlation effects on electron-phonon coupling in semiconductors: Many-body theory along thermal lines B Monserrat, Phys. Rev. B 93 100301 (2016)
  31. Marginal and irrelevant disorder in Einstein-Maxwell backgrounds AM Garcia-Garcia and B Loureiro, Phys. Rev. D 93 065025 (2016)
  32. Ab initio calculation of the shock Hugoniot of bulk silicon O Strickson and E Artacho, Phys. Rev. B 93 094107 (2016)
  33. Large and exact quantum degeneracy in a skyrmion magnet B Douçot, DL Kovrizhin and R Moessner, Phys. Rev. B 93 094426 (2016)
  34. High-Pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides Y Fu, X Du, L Zhang, F Peng, M Zhang, CJ Pickard, RJ Needs, DJ Singh, W Zheng and Y Ma, Chem. Mater. 28 1746 - 1755 (2016)
  35. Drude weight and Mazur-Suzuki bounds in holography AM Garcia-Garcia and A Romero-Bermudez, Phys. Rev. D 93 066015 (2016)
  36. The ciliary marginal zone of the zebrafish retina: clonal and time-lapse analysis of a continuously growing tissue. Y Wan, AD Almeida, S Rulands, N Chalour, L Muresan, Y Wu, BD Simons, J He and WA Harris, Development 143 1099 - 1107 (2016)
  37. Pseudopotential for the two-dimensional contact interaction TM Whitehead, LM Schonenberg, N Kongsuwan, RJ Needs and GJ Conduit, Phys. Rev. A 93 042702 (2016)
  38. Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system I Errea, M Calandra, CJP Ickard, JR Nelson, RJ Needs, Y Li, H Liu, Y Zhang, Y Ma and F Mauri, Nature 532 81 - + (2016)
  39. Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system. I Errea, M Calandra, CJ Pickard, JR Nelson, RJ Needs, Y Li, H Liu, Y Zhang, Y Ma and F Mauri, Nature 532 81 - 84 (2016)
  40. 2D and 3D Stem Cell Models of Primate Cortical Development Identify Species-Specific Differences in Progenitor Behavior Contributing to Brain Size. T Otani, MC Marchetto, FH Gage, BD Simons and FJ Livesey, Cell Stem Cell 18 467 - 480 (2016)
  41. Solvent Effects on Electronic Excitations of an Organic Chromophore. TJ Zuehlsdorff, PD Haynes, F Hanke, MC Payne and ND Hine, J. Chem. Theory Comput. 12 1853 - 1861 (2016)
  42. Ab Initio Study of Phosphorus Anodes for Lithium- and Sodium-Ion Batteries M Mayo, KJ Griffith, CJ Pickard and AJ Morris, Chem. Mater. 28 2011 - 2021 (2016)
  43. Programming Light-Harvesting Efficiency Using DNA Origami. EA Hemmig, C Creatore, B Wünsch, L Hecker, P Mair, MA Parker, S Emmott, P Tinnefeld, UF Keyser and AW Chin, Nano Lett. 16 2369 - 2374 (2016)
  44. Multipurpose Black-Phosphorus/hBN Heterostructures. GC Constantinescu and NDM Hine, Nano Lett. 16 2586 - 2594 (2016)
  45. Nondeterministic self-assembly of two tile types on a lattice S Tesoro and SE Ahnert, Phys. Rev. E 93 042412 (2016)
  46. A Peptoid-Based Combinatorial and Computational Approach to Developing Ligands for Uranyl Sequestration from Seawater BF Parker, AS Knight, S Vukovic, J Arnold and MB Francis, Ind. Eng. Chem. Res. 55 4187 - 4194 (2016)
  47. Encoding Gaussian curvature in glassy and elastomeric liquid crystal solids C Mostajeran, M Warner, TH Ware and TJ White, Proc. Royal Soc. A - Math. Phy. 472 20160112 (2016)
  48. Perspective: Role of structure prediction in materials discovery and design RJ Needs and CJ Pickard, APL Materials 4 053210 (2016)
  49. Biomolecular Force Field Parameterization via Atoms-in-Molecule Electron Density Partitioning. DJ Cole, JZ Vilseck, J Tirado-Rives, MC Payne and WL Jorgensen, J. Chem. Theory Comput. 12 2312 - 2323 (2016)
  50. Determining pressure-temperature phase diagrams of materials RJN Baldock, LB Pártay, AP Bartók, MC Payne and G Csányi, Phys. Rev. B 93 174108 (2016)
  51. Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory. EW Tait, LE Ratcliff, MC Payne, PD Haynes and NDM Hine, J. Phys. - Condens. Mat. 28 195202 (2016)
  52. Universal clusters as building blocks of stable quantum matter S Endo, AM García-García and P Naidon, Phys. Rev. A 93 053611 (2016)
  53. Continuous melting through a hexatic phase in confined bilayer water J Zubeltzu, F Corsetti, MV Fernandez-Serra and E Artacho, Phys. Rev. E 93 062137 (2016)
  54. Majorana spectroscopy of 3D Kitaev spin-liquids A Smith, J Knolle, DL Kovrizhin, JT Chalker and R Moessner, Phys. Rev. B 93 235146 (2016)
  55. Quasiparticle and excitonic gaps of one-dimensional carbon chains. E Mostaani, B Monserrat, ND Drummond and CJ Lambert, Phys. Chem. Chem. Phys. 18 14810 - 14821 (2016)
  56. Quantitative lineage tracing strategies to resolve multipotency in tissue-specific stem cells. A Wuidart, M Ousset, S Rulands, BD Simons, A Van Keymeulen and C Blanpain, Genes Dev. 30 1261 - 1277 (2016)
  57. Modeling the angle-dependent magnetoresistance oscillations of Fermi surfaces with hexagonal symmetry JCA Prentice and AI Coldea, Phys. Rev. B 93 245105 (2016)
  58. Erratum: "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, 204107 (2015)]. TJ Zuehlsdorff, ND Hine, MC Payne and PD Haynes, J. Chem. Phys. 144 219902 (2016)
  59. Faster embryonic segmentation through elevated Delta-Notch signalling. B-K Liao, DJ Jörg and AC Oates, Nature Comm. 7 11861 (2016)
  60. Allosteric modulation of AURKA kinase activity by a small-molecule inhibitor of its protein-protein interaction with TPX2. M Janeček et al., Scientific Reports 6 28528 (2016)
  61. Electronic and magnetic properties of superconducting LnO1-x F x BiS2 (Ln  =  La, Ce, Pr, and Nd) from first principles. C Morice, E Artacho, SE Dutton, HJ Kim and SS Saxena, J. Phys. - Condens. Mat. 28 345504 (2016)
  62. Proximate Kitaev quantum spin liquid behaviour in a honeycomb magnet. A Banerjee et al., Nat. Mater. 15 733 - 740 (2016)
  63. Form and function in gene regulatory networks: the structure of network motifs determines fundamental properties of their dynamical state space. SE Ahnert and TMA Fink, J. Roy. Soc. Interface 13 (2016)
  64. Dynamic heterogeneity as a strategy of stem cell self-renewal. P Greulich and BD Simons, P. Natl. Acad. Sci. USA 113 7509 - 7514 (2016)
  65. Rationalization of the Color Properties of Fluorescein in the Solid State: A Combined Computational and Experimental Study. M Arhangelskis, MD Eddleston, DG Reid, GM Day, DK Bučar, AJ Morris and W Jones, Chem. - Eur. J. 22 10065 - 10073 (2016)
  66. Inhibition of β-catenin signalling in dermal fibroblasts enhances hair follicle regeneration during wound healing. E Rognoni, C Gomez, AO Pisco, EL Rawlins, BD Simons, FM Watt and RR Driskell, Development 143 2522 - 2535 (2016)
  67. Trion formation in a two-dimensional hole-doped electron gas GG Spink, P López Ríos, ND Drummond and RJ Needs, Phys. Rev. B 94 041410 (2016)
  68. Synthesis of sodium polyhydrides at high pressures. VV Struzhkin, DY Kim, E Stavrou, T Muramatsu, H-K Mao, CJ Pickard, RJ Needs, VB Prakapenka and AF Goncharov, Nature Comm. 7 12267 (2016)
  69. Jastrow correlation factor for periodic systems TM Whitehead, MH Michael and GJ Conduit, Phys. Rev. B 94 (2016)
  70. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice. EA Engel, B Monserrat and RJ Needs, J. Chem. Phys. 145 044703 (2016)
  71. Finite-wavelength surface-tension-driven instabilities in soft solids, including instability in a cylindrical channel through an elastic solid. C Xuan and J Biggins, Phys. Rev. E 94 023107 (2016)
  72. Synthesis and stability of xenon oxides Xe2O5 and Xe3O2 under pressure. A Dewaele, N Worth, CJ Pickard, RJ Needs, S Pascarelli, O Mathon, M Mezouar and T Irifune, Nature Chem. 8 784 - 790 (2016)
  73. Floquet approach to bichromatically driven cavity-optomechanical systems D Malz and A Nunnenkamp, Phys. Rev. A 94 023803 (2016)
  74. Report on the sixth blind test of organic crystal structure prediction methods. AM Reilly et al., Acta Crystallogr. B 72 439 - 459 (2016)
  75. Theory of Raman response in three-dimensional Kitaev spin liquids: Application to beta- and gamma-Li2IrO3 compounds (vol 92, 094439, 2015) B Perreault, J Knolle, NB Perkins and FJ Burnell, Phys. Rev. B 94 059901 (2016)
  76. Nondeterministic self-assembly with asymmetric interactions S Tesoro, K Göpfrich, T Kartanas, UF Keyser and SE Ahnert, Phys. Rev. E 94 022404 (2016)
  77. Interactions between unidirectional quantized vortex rings T Zhu, ML Evans, RA Brown, PM Walmsley and AI Golov, Physical Review Fluids 1 044502 (2016)
  78. Genuine Quantum Signatures in Synchronization of Anharmonic Self-Oscillators. N Lörch, E Amitai, A Nunnenkamp and C Bruder, Phys. Rev. Lett. 117 073601 (2016)
  79. Raman scattering in correlated thin films as a probe of chargeless surface states B Perreault, J Knolle, NB Perkins and FJ Burnell, Phys. Rev. B 94 060408 (2016)
  80. Defining the clonal dynamics leading to mouse skin tumour initiation. A Sánchez-Danés, E Hannezo, J-C Larsimont, M Liagre, KK Youssef, BD Simons and C Blanpain, Nature 536 298 - 303 (2016)
  81. Synthetic dimensions in the strong-coupling limit: Supersolids and pair superfluids T Bilitewski and NR Cooper, Phys. Rev. A 94 023630 (2016)
  82. Resonant Raman scattering theory for Kitaev models and their Majorana fermion boundary modes B Perreault, J Knolle, NB Perkins and FJ Burnell, Phys. Rev. B 94 104427 (2016)
  83. The Flavour Network: An Introduction to Computational Gastronomy SE Ahnert, Chem. Senses 41 E4 (2016)
  84. Free coherent spinons in quantum square ice S Kourtis and C Castelnovo, Phys. Rev. B 94 104401 (2016)
  85. Exploring the role of water in molecular recognition: predicting protein ligandability using a combinatorial search of surface hydration sites. S Vukovic, PE Brennan and DJ Huggins, J. Phys. - Condens. Mat. 28 344007 (2016)
  86. A single dividing cell population with imbalanced fate drives oesophageal tumour growth. J Frede, P Greulich, T Nagy, BD Simons and PH Jones, Nat. Cell Biol. 18 967 - 978 (2016)
  87. Carbon nitride frameworks and dense crystalline polymorphs CJ Pickard, A Salamat, MJ Bojdys, RJ Needs and PF McMillan, Phys. Rev. B 94 094104 (2016)
  88. Residue Geometry Networks: A Rigidity-Based Approach to the Amino Acid Network and Evolutionary Rate Analysis. AS Fokas, DJ Cole, SE Ahnert and AW Chin, Scientific Reports 6 33213 (2016)
  89. Out-of-equilibrium dynamics and extended textures of topological defects in spin ice M Udagawa, LDC Jaubert, C Castelnovo and R Moessner, Phys. Rev. B 94 104416 (2016)
  90. Triple-Resonant Brillouin Light Scattering in Magneto-Optical Cavities. JA Haigh, A Nunnenkamp, AJ Ramsay and AJ Ferguson, Phys. Rev. Lett. 117 133602 (2016)
  91. Coherent control of trapped-charge induced resonances in a field-effect transistor JO Tenorio-Pearl, ED Herbschleb, C Creatore, A Chin and S Oda, 2016 IEEE Silicon Nanoelectronics Workshop, SNW 2016 28 - 29 (2016)
  92. Fermionic response from fractionalization in an insulating two-dimensional magnet J Nasu, J Knolle, DL Kovrizhin, Y Motome and R Moessner, Nat. Phys. 12 912 - 915 (2016)
  93. Hexagonal structure of phase III of solid hydrogen B Monserrat, RJ Needs, E Gregoryanz and CJ Pickard, Phys. Rev. B 94 134101 (2016)
  94. Anomalous Thouless energy and critical statistics on the metallic side of the many-body localization transition CL Bertrand and AM Garcia-Garcia, Phys. Rev. B 94 144201 (2016)
  95. Hall response and edge current dynamics in Chern insulators out of equilibrium MD Caio, NR Cooper and MJ Bhaseen, Phys. Rev. B 94 155104 (2016)
  96. Sequential pattern formation governed by signaling gradients. DJ Jörg, AC Oates and F Jülicher, Phys. Biol. 13 05LT03 (2016)
  97. Superradiance Induced Particle Flow via Dynamical Gauge Coupling. W Zheng and NR Cooper, Phys. Rev. Lett. 117 175302 (2016)
  98. Transport in a gravity dual with a varying gravitational coupling constant AM García-García, B Loureiro and A Romero-Bermúdez, Phys. Rev. D 94 086007 (2016)
  99. Acoustic terahertz graphene plasmons revealed by photocurrent nanoscopy P Alonso-González et al., Nature Nanotechnology 12 31 - 35 (2016)
  100. Structural Evolution of Electrochemically Lithiated MoS2 Nanosheets and the Role of Carbon Additive in Li-Ion Batteries. C George, AJ Morris, MH Modarres and M De Volder, Chem. Mater. 28 7304 - 7310 (2016)
  101. Trail-Needs pseudopotentials in quantum Monte Carlo calculations with plane-wave/blip basis sets ND Drummond, JR Trail and RJ Needs, Phys. Rev. B 94 165170 (2016)
  102. Optomechanical dual-beam backaction-evading measurement beyond the rotating-wave approximation D Malz and A Nunnenkamp, Phys. Rev. A 94 053820 (2016)
  103. Modeling Pair Distribution Functions of Rare-Earth Phosphate Glasses Using Principal Component Analysis. JM Cole, X Cheng and MC Payne, Inorg. Chem. 55 10870 - 10880 (2016)
  104. Nonlinear network model analysis of vibrational energy transfer and localisation in the Fenna-Matthews-Olson complex. SE Morgan, DJ Cole and AW Chin, Scientific Reports 6 36703 (2016)
  105. Lifting the Franck-Condon blockade in driven quantum dots P Haughian, S Walter, A Nunnenkamp and TL Schmidt, Phys. Rev. B 94 205412 (2016)
  106. Understanding and enhancing superconductivity in FeSe/SrTiO3 by quantum size effects B Murta and AM García-García, Phys. Rev. B 94 184508 (2016)
  107. Temperature Effects in the Band Structure of Topological Insulators. B Monserrat and D Vanderbilt, Phys. Rev. Lett. 117 226801 (2016)
  108. Tracing cellular dynamics in tissue development, maintenance and disease. S Rulands and BD Simons, Curr. Opin. Cell Biol. 43 38 - 45 (2016)
  109. Studying the role of cooperative hydration in stabilizing folded protein states. DJ Huggins, J, Struct. Biol. 196 394 - 406 (2016)
  110. Spectral and thermodynamic properties of the Sachdev-Ye-Kitaev model AM García-García and JJM Verbaarschot, Phys. Rev. D 94 126010 (2016)
  111. Tuning the role of charge-transfer states in intramolecular singlet exciton fission through side-group engineering. S Lukman, K Chen, JM Hodgkiss, DHP Turban, NDM Hine, S Dong, J Wu, NC Greenham and AJ Musser, Nature Comm. 7 13622 (2016)
  112. Extensive Proliferation of a Subset of Differentiated, yet Plastic, Medial Vascular Smooth Muscle Cells Contributes to Neointimal Formation in Mouse Injury and Atherosclerosis Models. J Chappell, JL Harman, VM Narasimhan, H Yu, K Foote, BD Simons, MR Bennett and HF Jørgensen, Circulation Res. 119 1313 - 1323 (2016)
  113. Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles. WA Saidi, S Poncé and B Monserrat, J. Phys. Chem. Lett. 7 5247 - 5252 (2016)
  114. Emergent order in the kagome Ising magnet Dy3Mg2Sb3O14. JAM Paddison, HS Ong, JO Hamp, P Mukherjee, X Bai, MG Tucker, NP Butch, C Castelnovo, M Mourigal and SE Dutton, Nature Comm. 7 13842 (2016)