Enrico Berardo - Publications

2012-2015 Chemistry University College London, London, United Kingdom 

17 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2019 Meier CB, Clowes R, Berardo E, Jelfs KE, Zwijnenburg MA, Sprick RS, Cooper AI. Structurally Diverse Covalent Triazine-Based Framework Materials for Photocatalytic Hydrogen Evolution from Water. Chemistry of Materials : a Publication of the American Chemical Society. 31: 8830-8838. PMID 32063679 DOI: 10.1021/Acs.Chemmater.9B02825  1
2018 Berardo E, Turcani L, Miklitz M, Jelfs KE. An evolutionary algorithm for the discovery of porous organic cages. Chemical Science. 9: 8513-8527. PMID 30568775 DOI: 10.1039/C8Sc03560A  0.6
2018 Berardo E, Greenaway RL, Turcani L, Alston BM, Bennison MJ, Miklitz M, Clowes R, Briggs ME, Cooper AI, Jelfs KE. Computationally-inspired discovery of an unsymmetrical porous organic cage. Nanoscale. PMID 30474677 DOI: 10.1039/C8Nr06868B  0.6
2018 Turcani L, Berardo E, Jelfs KE. stk: A python toolkit for supramolecular assembly. Journal of Computational Chemistry. 39: 1931-1942. PMID 30247770 DOI: 10.1002/Jcc.25377  0.6
2018 Wilbraham L, Berardo E, Turcani L, Jelfs KE, Zwijnenburg MA. A high-throughput screening approach for the optoelectronic properties of conjugated polymers. Journal of Chemical Information and Modeling. PMID 29940733 DOI: 10.1021/Acs.Jcim.8B00256  1
2017 Berardo E, Kaplan F, Bhaskaran-Nair K, Shelton WA, van Setten MJ, Kowalski K, Zwijnenburg MA. Benchmarking the Fundamental Electronic Properties of small TiO2 Nanoclusters by GW and Coupled Cluster Theory Calculations. Journal of Chemical Theory and Computation. PMID 28628314 DOI: 10.1021/Acs.Jctc.7B00538  1
2017 Muuronen M, Parker SM, Berardo E, Le A, Zwijnenburg MA, Furche F. Mechanism of photocatalytic water oxidation on small TiO2 nanoparticles. Chemical Science. 8: 2179-2183. PMID 28507672 DOI: 10.1039/C6Sc04378J  1
2017 Santolini V, Miklitz M, Berardo E, Jelfs KE. Topological landscapes of porous organic cages. Nanoscale. PMID 28397915 DOI: 10.1039/C7Nr00703E  0.6
2016 Zwijnenburg MA, Berardo E, Peveler WJ, Jelfs KE. Amine Molecular Cages as Supramolecular Fluorescent Explosive Sensors; a Computational Perspective. The Journal of Physical Chemistry. B. PMID 27149567 DOI: 10.1021/Acs.Jpcb.6B03059  1
2016 Guiglion P, Berardo E, Butchosa C, Wobbe MC, Zwijnenburg MA. Modelling materials for solar fuel synthesis by artificial photosynthesis; predicting the optical, electronic and redox properties of photocatalysts. Journal of Physics. Condensed Matter : An Institute of Physics Journal. 28: 074001. PMID 26808228 DOI: 10.1088/0953-8984/28/7/074001  1
2015 Berardo E, Zwijnenburg MA. Modeling the water splitting activity of a TiO2 rutile nanoparticle Journal of Physical Chemistry C. 119: 13384-13393. DOI: 10.1021/Acs.Jpcc.5B01512  1
2014 Berardo E, Hu HS, van Dam HJ, Shevlin SA, Woodley SM, Kowalski K, Zwijnenburg MA. Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT. Journal of Chemical Theory and Computation. 10: 5538-48. PMID 26583237 DOI: 10.1021/Ct500787X  1
2014 Berardo E, Hu HS, Shevlin SA, Woodley SM, Kowalski K, Zwijnenburg MA. Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description. Journal of Chemical Theory and Computation. 10: 1189-1199. PMID 24795544 DOI: 10.1021/Ct4010273  1
2014 Berardo E, Corno M, Cormack AN, Ugliengo P, Tilocca A. Probing the fate of interstitial water in bulk bioactive glass by ab initio simulations Rsc Advances. 4: 36425-36436. DOI: 10.1039/C4Ra05810K  1
2014 Berardo E, Hu HS, Van Dam HJJ, Shevlin SA, Woodley SM, Kowalski K, Zwijnenburg MA. Describing excited state relaxation and localization in TiO2 nanoparticles using TD-DFT Journal of Chemical Theory and Computation. 10: 5538-5548. DOI: 10.1021/ct500787x  1
2013 Berardo E, Hu HS, Kowalski K, Zwijnenburg MA. Coupled cluster calculations on TiO2 nanoclusters. The Journal of Chemical Physics. 139: 064313. PMID 23947861 DOI: 10.1063/1.4817536  1
2013 Berardo E, Pedone A, Ugliengo P, Corno M. DFT modeling of 45s5 and 77s soda-lime phospho-silicate glass surfaces: Clues on different bioactivity mechanism Langmuir. 29: 5749-5759. PMID 23594027 DOI: 10.1021/La304795W  1
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