| The ONETEP linear-scaling density functional theory program JCA Prentice, J Aarons, JC Womack, AEA Allen, L Andrinopoulos, ... The Journal of chemical physics 152 (17), 2020 | 149 | 2020 |
| Role of spin in the calculation of Hubbard and Hund's parameters from first principles EB Linscott, DJ Cole, MC Payne, DD O'Regan Physical Review B 98, 235157, 2018 | 58 | 2018 |
| High-throughput determination of Hubbard U and Hund J values for transition metal oxides via linear response formalism GC Moore, MK Horton, E Linscott, AM Ganose, M Siron, DD O'Regan, ... Physical Review Materials 8, 014409, 2024 | 32 | 2024 |
| Virtual computational chemistry teaching laboratories—hands-on at a distance R Kobayashi, TPM Goumans, NO Carstensen, TM Soini, N Marzari, ... Journal of Chemical Education 98 (10), 3163-3171, 2021 | 25 | 2021 |
| Analysis of a capped carbon nanotube by linear-scaling density-functional theory CJ Edgcombe, SM Masur, EB Linscott, JAJ Whaley-Baldwin, CHW Barnes Ultramicroscopy 198, 26-32, 2019 | 18 | 2019 |
| Koopmans spectral functionals in periodic boundary conditions N Colonna, R De Gennaro, E Linscott, N Marzari Journal of Chemical Theory and Computation 18 (9), 5435-5448, 2022 | 16 | 2022 |
| Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals R De Gennaro, N Colonna, E Linscott, N Marzari Physical Review B 106 (3), 035106, 2022 | 14 | 2022 |
| DFT+U-type functional derived to explicitly address the flat plane condition AC Burgess, E Linscott, DD O'Regan Physical Review B 107 (12), L121115, 2023 | 13 | 2023 |
| koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals EB Linscott, N Colonna, R De Gennaro, NL Nguyen, G Borghi, A Ferretti, ... Journal of Chemical Theory and Computation 19 (20), 7097-7111, 2023 | 12 | 2023 |
| Superexchange mechanism and quantum many body excitations in the archetypal di-Cu oxo-bridge MA al-Badri, E Linscott, A Georges, DJ Cole, C Weber Communications Physics 3 (1), 4, 2020 | 11 | 2020 |
| Thermally activated local collapse of a flattened dipolar condensate EB Linscott, PB Blakie Physical Review A 90 (5), 053605, 2014 | 11 | 2014 |
| ONETEP + TOSCAM: Uniting dynamical mean field theory and linear-scaling density functional theory EB Linscott, DJ Cole, NDM Hine, MC Payne, C Weber Journal of Chemical Theory and Computation, 2020 | 7 | 2020 |
| Modelling a capped carbon nanotube by linear-scaling density-functional theory SM Masur, EB Linscott, CJ Edgcombe Journal of Electron Spectroscopy and Related Phenomena 241, 146896, 2020 | 5 | 2020 |
| The convexity condition of density-functional theory AC Burgess, E Linscott, DD O’Regan The Journal of Chemical Physics 159 (21), 2023 | 4 | 2023 |
| Many-Body Study of Iron (III)-Bound Human Serum Transferrin H Lee, C Weber, EB Linscott The Journal of Physical Chemistry Letters 13 (20), 4419-4425, 2022 | 3 | 2022 |
| On-site and intersite Hubbard corrections in magnetic monolayers: The case of and F Haddadi, E Linscott, I Timrov, N Marzari, M Gibertini Physical Review Materials 8 (1), 014007, 2024 | 2 | 2024 |
| Accounting for Strong Electronic Correlation in Metalloproteins E Linscott | 2 | 2019 |
| Accurate and Efficient Computation of the Fundamental Bandgap of the Vacancy-Ordered Double Perovskite Cs2TiBr6 JE Ingall, E Linscott, N Colonna, AJ Page, VJ Keast The Journal of Physical Chemistry C, 2024 | 1 | 2024 |
| The tilted-plane structure of the energy of open quantum systems AC Burgess, E Linscott, DD O'Regan arXiv preprint arXiv:2307.16003, 2023 | 1 | 2023 |
| Testing Koopmans spectral functionals on the analytically solvable Hooke’s atom Y Schubert, N Marzari, E Linscott The Journal of Chemical Physics 158 (14), 2023 | 1 | 2023 |
David D. O'ReganTrinity College Dublin School of Physics, SFI AMBER Centre, and CRANN在 tcd.ie 的电子邮件经过验证
