Enrico Berardo
Enrico Berardo
Ab Initio Software
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Topological landscapes of porous organic cages
V Santolini, M Miklitz, E Berardo, KE Jelfs
Nanoscale 9 (16), 5280-5298, 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
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
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
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
stk: A python toolkit for supramolecular assembly
L Turcani, E Berardo, KE Jelfs
Journal of computational chemistry 39 (23), 1931-1942, 2018
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
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
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
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
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
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
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
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
Coupled cluster calculations on TiO2 nanoclusters
E Berardo, HS Hu, K Kowalski, MA Zwijnenburg
The Journal of Chemical Physics 139 (6), 064313, 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
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
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
Modelling the Excited State Properties of TiO2 Nanoparticles
E Berardo
UCL (University College London), 2015
The definitive version is available at: La versione definitiva Ŕ disponibile alla URL: http://pubs. acs. org/doi/abs/10.1021/la304795w
E Berardo, A Pedone, P Ugliengo, M Corno
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