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65 research outcomes, page 1 of 7
  • publication . Preprint . Article . 2020
    Open Access English
    Authors:
    Huang, K.; Rowe, P.; Chi, C.; Sreepal, V.; Bohn, T.; Zhou, K.-G.; Su, Y.; Prestat, E.; Pillai, P. Balakrishna; Cherian, C. T.; ...
    Project: RCUK | Sir Henry Royce Institute... (EP/P025021/1), RCUK | Support for the UKCP cons... (EP/P022561/1), RCUK | Sir Henry Royce Institute... (EP/P025498/1), EC | MATTERDESIGN (679689), EC | GrapheneCore2 (785219), RCUK | Sir Henry Royce Institute... (EP/R00661X/1), RCUK | Tier 2 Hub in Materials a... (EP/P020194/1), EC | HETEROICE (616121)

    Manipulation of surface energy and wetting properties of solids may impact a variety of processes, including membrane fouling. Here the authors tune properties of vermiculite laminates from superhydrophilic to hydrophobic by cation exchange, and demonstrate potential fo...

  • publication . Preprint . 2019
    Open Access English
    Authors:
    Ulybyshev, Maksim; Winterowd, Christopher; Zafeiropoulos, Savvas;
    Project: RCUK | Tier 2 Hub in Materials a... (EP/P020194/1)

    We study the sign problem in the Hubbard model on the hexagonal lattice away from half-filling using the Lefschetz thimbles method. We identify the saddle points, reduce their amount, and perform quantum Monte Carlo (QMC) simulations using the holomorphic gradient flow ...

  • publication . Article . 2019
    Open Access English
    Authors:
    Poli, Emiliano; Elliott, Joshua D.; Chulkov, Sergey K.; Watkins, Matthew B.; Teobaldi, Gilberto;
    Publisher: Frontiers Media S.A.
    Project: RCUK | Tier 2 Hub in Materials a... (EP/P020194/1), RCUK | In-silico development of ... (EP/I004483/1), RCUK | Support for the UKCP cons... (EP/P022189/1), RCUK | Surface and Interface Too... (EP/P022235/1), RCUK | Support for the UKCP cons... (EP/K013610/1)

    We report a combined non-local (PBE-TC-LRC) Density Functional Theory (DFT) and linear-response time-dependent DFT (LR-TDDFT) study of the structural, electronic, and optical properties of the cation-vacancy based defects in aluminosilicate (AlSi) imogolite nanotubes (I...

  • publication . Article . Preprint . Other literature type . 2019
    Open Access English
    Authors:
    Fitzner, Martin; Sosso, Gabriele C.; Cox, Stephen J.; Michaelides, Angelos;
    Publisher: National Academy of Sciences
    Project: RCUK | Tier 2 Hub in Materials a... (EP/P020194/1), EC | HETEROICE (616121)

    When an ice crystal is born from liquid water, two key changes occur: (i) The molecules order and (ii) the mobility of the molecules drops as they adopt their lattice positions. Most research on ice nucleation (and crystallization in general) has focused on understandin...

  • publication . Other literature type . Article . Preprint . 2020 . Embargo End Date: 17 Aug 2020
    Open Access
    Authors:
    Oluwafemi S. Ojambati; William M. Deacon; Rohit Chikkaraddy; Charlie Readman; Qianqi Lin; Zsuzsanna Koczor-Benda; Edina Rosta; Oren A. Scherman; Jeremy J. Baumberg;
    Publisher: Apollo - University of Cambridge Repository
    Project: EC | THOR (829067), RCUK | Novel Enhanced Sampling M... (EP/R013012/1), EC | BioNet (757850), RCUK | Nano-Optics to controlled... (EP/L027151/1), RCUK | Tier 2 Hub in Materials a... (EP/P020194/1)

    Controlling absorption and emission of organic molecules is crucial for efficient light-emitting diodes, organic solar cells and single-molecule spectroscopy. Here, a new molecular absorption is activated inside a gold plasmonic nanocavity, and found to break selection ...

  • publication . Article . Other literature type . 2019
    Open Access English
    Authors:
    Yukun Wang; Erin Gallagher; Christian Jorgensen; Evan P. Troendle; Dan Hu; Peter C. Searson; Martin. B. Ulmschneider;
    Publisher: Nature Publishing Group
    Project: RCUK | Tier 2 Hub in Materials a... (EP/P020194/1)

    Abstract Drug development for the treatment of central nervous system (CNS) diseases is extremely challenging, in large part due to the difficulty in crossing the blood-brain barrier (BBB). Here we develop and experimentally validate a new in silico method to predict qu...

  • publication . Article . Other literature type . 2019
    Open Access
    Authors:
    Ernest Pastor; Ji-Sang Park; Ludmilla Steier; Sunghyun Kim; Michael Grätzel; James R. Durrant; Aron Walsh; Artem A. Bakulin;
    Publisher: Springer Science and Business Media LLC
    Project: EC | CO2 Intermediates (749231), RCUK | Tier 2 Hub in Materials a... (EP/P020194/1), EC | VIBCONTROL (639750)

    The efficiency of Hematite (α-Fe2O3) photo-anodes is thought to be limited by ultrafast lattice distortions or polarons. Here, we use an optical-control method with photocurrent detection to track small polarons in real time and demonstrate that they impact photoelectro...

  • publication . Article . Other literature type . Preprint . 2020
    Open Access
    Authors:
    Roberto Trotta;
    Publisher: IOP Publishing
    Project: EC | ASTROSTAT (691164), RCUK | Tier 2 Hub in Materials a... (EP/P020194/1)

    We search for a dark matter signal in 11 years of Fermi-LAT gamma-ray data from 27 Milky Way dwarf spheroidal galaxies with spectroscopically measured $J$-factors. Our analysis includes uncertainties in $J$-factors and background normalisations and compares results from...

  • publication . Preprint . Other literature type . Article . 2019
    Open Access English
    Authors:
    Swagata Acharya; Dimitar Pashov; Cédric Weber; Hyowon Park; Lorenzo Sponza; Mark Van Schilfgaarde;
    Project: RCUK | Strong Correlation meets ... (EP/M011038/1), RCUK | Tier 2 Hub in Materials a... (EP/P020194/1), RCUK | CCP Flagship: Quasipartic... (EP/M011631/1)

    Unconventional superconductivity in Sr$_{2}$RuO$_{4}$ has been intensively studied for decades. The origin and nature of the pairing continues to be widely debated, in particular, the possibility of a triplet origin of Cooper pairs. However, complexity of Sr$_{2}$RuO$_{...

  • publication . Article . Other literature type . 2019
    Open Access English
    Authors:
    Andreas Wagner; Khoa H. Ly; Nina Heidary; István Szabó; Tamás Földes; Khaleel I. Assaf; Steven J. Barrow; Kamil Sokołowski; Mohamed Al-Hada; Nikolay Kornienko; ...
    Publisher: American Chemical Society
    Project: RCUK | Accurate free energy calc... (EP/N020669/1), EC | NANOSPHERE (658360), RCUK | Tier 2 Hub in Materials a... (EP/P020194/1), RCUK | Novel Enhanced Sampling M... (EP/R013012/1), EC | ESTIMABLeNANO (706425), EC | BioNet (757850), EC | MatEnSAP (682833), EC | VSHER (701192), RCUK | Nano-Optics to controlled... (EP/L027151/1)

    The rational control of forming and stabilizing reaction intermediates to guide specific reaction pathways remains to be a major challenge in electrocatalysis. In this work, we report a surface active-site engineering approach for modulating electrocatalytic CO2 reducti...

65 research outcomes, page 1 of 7
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