Modular Software for Generating and Modelling Diverse Polymer Databases

Autor: Alejandro Santana-Bonilla, Raquel Lopez-Rios De Castro, Peike Sun, Robert Ziolek, Christian Lorenz

Machine learning methods offer the opportunity to design new functional materials on an unprecedented scale however building the large, diverse databases of molecules on which to train such methods remains a daunting task. Automated computational che

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::ba33822611bb11080c2156b17e01c03f
https://doi.org/10.26434/chemrxiv-2023-j01nk

Conformational Heterogeneity and Interchain Percolation Revealed in an Amorphous Conjugated Polymer

Autor: Robert M. Ziolek, Alejandro Santana-Bonilla, Raquel López-Ríos de Castro, Reimer Kühn, Mark Green, Christian D. Lorenz

Publikováno v: Ziolek, R M, Santana-bonilla, A, López-ríos De Castro, R, Kühn, R, Green, M & Lorenz, C D 2022, ' Conformational Heterogeneity and Interchain Percolation Revealed in an Amorphous Conjugated Polymer ', ACS Nano, vol. 16, no. 9, pp. 14432-14442 . https://doi.org/10.1021/acsnano.2c04794

Conjugated polymers are employed in a variety of application areas due to their bright fluorescence and strong biocompatibility. However, understanding the structure of amorphous conjugated polymers on the nanoscale is extremely challenging compared

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d2e8ac9a6343bef346d59648316f7b5b
https://pubmed.ncbi.nlm.nih.gov/36103148

Scalable and predictive spectra of correlated molecules with moment truncated iterated perturbation theory

Autor: Alejandro Santana-Bonilla, George H. Booth, Oliver J. Backhouse

A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard density functional theory approaches often giving an inadequate descripti

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65f17c54fbd528cdf38a5439c503ef80
http://arxiv.org/abs/2106.03508

Fullerene Dissymmetrization as a Means to Achieve Single Enantiomer Electron Acceptors with Maximized Chiroptical Responsiveness

Autor: Francesco Salerno, Alasdair J. Campbell, Wenda Shi, Matthew J. Fuchter, Matthew D. Ward, Xueyan Hou, John Dennis, Alejandro Santana-Bonilla, Kim E. Jelfs

Solubilized fullerene derivatives have revolutionised the development of organic photovoltaic devices, acting as excellent electron acceptors. The addition of solubilizing addends to the fullerene cage results in a large number of isomers, which are

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::b863cc1a8b509f244687f1701d8f7c8d
https://doi.org/10.26434/chemrxiv.12496040.v1

Switching between local and global aromaticity in a conjugated macrocycle enables high‐performance organic sodium‐ion battery anodes

Autor: Simon Eder, Florian Glöcklhofer, Dong-Joo Yoo, Wojciech Nogala, Matthias Pletzer, Alejandro Santana Bonilla, Andrew J.P. White, Kim E. Jelfs, Martin Heeney, Jang Wook Choi

Publikováno v: Spiral-Imperial College Digital Repository

Aromatic organic compounds can be used as electrode materials in rechargeable batteries and are expected to advance the development of both anode and cathode materials for sodium-ion batteries (SIBs). However, most aromatic organic compounds assessed

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=dedup_wf_001::763a54f85d4665d2babe6f0e6e035c3f
https://api.wiley.com/onlinelibrary/tdm/v1/articles/10.1002/anie.202003386