| Structurally diverse covalent triazine-based framework materials for photocatalytic hydrogen evolution from water CB Meier, R Clowes, E Berardo, KE Jelfs, MA Zwijnenburg, RS Sprick, ... Chemistry of Materials 31 (21), 8830-8838, 2019 | 112 | 2019 |
| Topological landscapes of porous organic cages V Santolini, M Miklitz, E Berardo, KE Jelfs Nanoscale 9 (16), 5280-5298, 2017 | 111 | 2017 |
| Maximising the hydrogen evolution activity in organic photocatalysts by co-polymerisation RS Sprick, CM Aitchison, E Berardo, L Turcani, L Wilbraham, BM Alston, ... Journal of Materials Chemistry A 6 (25), 11994-12003, 2018 | 99 | 2018 |
| Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description E Berardo, HS Hu, SA Shevlin, SM Woodley, K Kowalski, MA Zwijnenburg Journal of Chemical Theory and Computation 10 (3), 1189-1199, 2014 | 77 | 2014 |
| Mechanism of photocatalytic water oxidation on small TiO 2 nanoparticles M Muuronen, SM Parker, E Berardo, A Le, MA Zwijnenburg, F Furche Chemical science 8 (3), 2179-2183, 2017 | 68 | 2017 |
| High-throughput screening approach for the optoelectronic properties of conjugated polymers L Wilbraham, E Berardo, L Turcani, KE Jelfs, MA Zwijnenburg Journal of chemical information and modeling 58 (12), 2450-2459, 2018 | 67 | 2018 |
| stk: A python toolkit for supramolecular assembly L Turcani, E Berardo, KE Jelfs Journal of computational chemistry 39 (23), 1931-1942, 2018 | 61 | 2018 |
| An evolutionary algorithm for the discovery of porous organic cages E Berardo, L Turcani, M Miklitz, KE Jelfs Chemical Science 9 (45), 8513-8527, 2018 | 48 | 2018 |
| Modeling the Water Splitting Activity of a TiO2 Rutile Nanoparticle E Berardo, MA Zwijnenburg The Journal of Physical Chemistry C 119 (24), 13384-13393, 2015 | 48 | 2015 |
| Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT E Berardo, HS Hu, HJJ Van Dam, SA Shevlin, SM Woodley, K Kowalski, ... Journal of Chemical Theory and Computation 10 (12), 5538-5548, 2014 | 42 | 2014 |
| Computationally-inspired discovery of an unsymmetrical porous organic cage E Berardo, RL Greenaway, L Turcani, BM Alston, MJ Bennison, M Miklitz, ... Nanoscale 10 (47), 22381-22388, 2018 | 35 | 2018 |
| Amine molecular cages as supramolecular fluorescent explosive sensors: a computational perspective MA Zwijnenburg, E Berardo, WJ Peveler, KE Jelfs The Journal of Physical Chemistry B 120 (22), 5063-5072, 2016 | 32 | 2016 |
| Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations E Berardo, F Kaplan, K Bhaskaran-Nair, WA Shelton, MJ van Setten, ... Journal of Chemical Theory and Computation 13 (8), 3814-3828, 2017 | 27 | 2017 |
| DFT modeling of 45S5 and 77S soda-lime phospho-silicate glass surfaces: clues on different bioactivity mechanism E Berardo, A Pedone, P Ugliengo, M Corno Langmuir 29 (19), 5749-5759, 2013 | 23 | 2013 |
| Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts P Guiglion, E Berardo, C Butchosa, MCC Wobbe, MA Zwijnenburg Journal of Physics: Condensed Matter 28 (7), 074001, 2016 | 20 | 2016 |
| Coupled cluster calculations on TiO2 nanoclusters E Berardo, HS Hu, K Kowalski, MA Zwijnenburg The Journal of Chemical Physics 139 (6), 2013 | 20 | 2013 |
| Probing the fate of interstitial water in bulk bioactive glass by ab initio simulations E Berardo, M Corno, AN Cormack, P Ugliengo, A Tilocca RSC advances 4 (69), 36425-36436, 2014 | 19 | 2014 |
| Computational screening for nested organic cage complexes E Berardo, RL Greenaway, M Miklitz, AI Cooper, KE Jelfs Molecular Systems Design & Engineering 5 (1), 186-196, 2020 | 15 | 2020 |
| Modelling the Excited State Properties of TiO2 Nanoparticles E Berardo UCL (University College London), 2015 | 4 | 2015 |
| The definitive version is available at E Berardo, M Corno, AN Cormack, P Ugliengo, A Tilocca | | 2023 |
Martijn ZwijnenburgProfessor of Computational Materials Chemistry, University College LondonVerified email at ucl.ac.uk
