| The potential of imogolite nanotubes as (co-) photocatalysts: a linear-scaling density functional theory study E Poli, JD Elliott, LE Ratcliff, L Andrinopoulos, J Dziedzic, NDM Hine, ... Journal of Physics: Condensed Matter 28 (7), 074003, 2016 | 38 | 2016 |
| Semantic interoperability and characterization of data provenance in computational molecular engineering MT Horsch, C Niethammer, G Boccardo, P Carbone, S Chiacchiera, ... Journal of Chemical & Engineering Data 65 (3), 1313-1329, 2019 | 34 | 2019 |
| Surface susceptibility and conductivity of and monolayers: A first-principles and ellipsometry characterization JD Elliott, Z Xu, P Umari, G Jayaswal, M Chen, X Zhang, A Martucci, ... Physical Review B 101 (4), 045414, 2020 | 29 | 2020 |
| Robust vanadium pentoxide electrodes for sodium and calcium ion batteries: thermodynamic and diffusion mechanical insights D Wang, H Liu, JD Elliott, LM Liu, WM Lau Journal of Materials Chemistry A 4 (32), 12516-12525, 2016 | 28 | 2016 |
| Structural resolution of inorganic nanotubes with complex stoichiometry G Monet, MS Amara, S Rouzière, E Paineau, Z Chai, JD Elliott, E Poli, ... Nature communications 9 (1), 2033, 2018 | 26 | 2018 |
| Chemically Selective Alternatives to Photoferroelectrics for Polarization‐Enhanced Photocatalysis: The Untapped Potential of Hybrid Inorganic Nanotubes JD Elliott, E Poli, I Scivetti, LE Ratcliff, L Andrinopoulos, J Dziedzic, ... Advanced Science 4 (2), 1600153, 2017 | 25 | 2017 |
| Large-scale density functional theory simulation of inorganic nanotubes: a case study on Imogolite nanotubes E Poli, JD Elliott, NDM Hine, AA Mostofi, G Teobaldi Materials Research Innovations 19 (sup4), S272-S282, 2015 | 22 | 2015 |
| Optical detection of the susceptibility tensor in two-dimensional crystals Z Xu, D Ferraro, A Zaltron, N Galvanetto, A Martucci, L Sun, P Yang, ... Communications Physics 4 (1), 215, 2021 | 21 | 2021 |
| Koopmans Meets Bethe–Salpeter: Excitonic Optical Spectra without GW JD Elliott, N Colonna, M Marsili, N Marzari, P Umari Journal of Chemical Theory and Computation 15 (6), 3710-3720, 2019 | 16 | 2019 |
| CuFeO2–Water Interface under Illumination: Structural, Electronic, and Catalytic Implications for the Hydrogen Evolution Reaction M Ferri, JD Elliott, MF Camellone, S Fabris, S Piccinin ACS Catalysis 11 (4), 1897-1910, 2021 | 15 | 2021 |
| A qm/md coupling method to model the ion-induced polarization of graphene JD Elliott, A Troisi, P Carbone Journal of Chemical Theory and Computation 16 (8), 5253-5263, 2020 | 15 | 2020 |
| Thermodynamic Stability and Native Point Defects of CuFeO2 Photocathodes in Dry and Electrochemical Environments M Ferri, J Elliott, M Farnesi Camellone, S Fabris, S Piccinin The Journal of Physical Chemistry C 123 (49), 29589-29598, 2019 | 15 | 2019 |
| The role of cation-vacancies for the electronic and optical properties of aluminosilicate imogolite nanotubes: A non-local, linear-response TDDFT study E Poli, JD Elliott, SK Chulkov, MB Watkins, G Teobaldi Frontiers in Chemistry 7, 210, 2019 | 15 | 2019 |
| Establishing best practices to model the electronic structure of from first principles M Ferri, J Elliott, S Fabris, S Piccinin Physical Review B 101 (15), 155201, 2020 | 7 | 2020 |
| Dynamically polarisable force-fields for surface simulations via multi-output classification Neural Networks N Di Pasquale, JD Elliott, P Hadjidoukas, P Carbone Journal of Chemical Theory and Computation 17 (7), 4477-4485, 2021 | 6 | 2021 |
| Termination Effects in Aluminosilicate and Aluminogermanate Imogolite Nanotubes: A Density Functional Theory Study E Poli, JD Elliott, Z Chai, G Teobaldi Crystals 10 (11), 1051, 2020 | 6 | 2020 |
| Wettability of graphite under 2D confinement Z Wei, M Chiricotto, JD Elliott, F Martelli, P Carbone Carbon 198, 132-141, 2022 | 3 | 2022 |
| Optical van-der-Waals forces in molecules: from electronic Bethe-Salpeter calculations to the many-body dispersion model A Ambrosetti, P Umari, PL Silvestrelli, J Elliott, A Tkatchenko Nature Communications 13 (1), 813, 2022 | 3 | 2022 |
| Real Space–Real Time Evolution of Excitonic States Based on the Bethe-Salpeter Equation Method JD Elliott, E Mosconi, F De Angelis, A Ambrosetti, P Umari The Journal of Physical Chemistry Letters 12 (30), 7261-7269, 2021 | 2 | 2021 |
| Ontology-based semantic interoperability on the virtual materials marketplace MT Horsch, S Chiacchiera, MA Seaton, IT Todorov, R Kunze, G Summer, ... CEUR WORKSHOP PROCEEDINGS 2721, 134-138, 2020 | 2 | 2020 |
Gilberto TeobaldiSTFC Fellow and Group Leader, Scientific Computing Department, STFC-UKRIVerified email at stfc.ac.uk
