Leveraging large language models for predictive chemistry KM Jablonka, P Schwaller, A Ortega-Guerrero, B Smit
Nature Machine Intelligence 6 (2), 161-169, 2024
185 2024 Pyrene-based metal organic frameworks: from synthesis to applications FP Kinik, A Ortega-Guerrero, D Ongari, CP Ireland, B Smit
Chemical Society Reviews 50 (5), 3143-3177, 2021
180 2021 A data-science approach to predict the heat capacity of nanoporous materials SM Moosavi, BÁ Novotny, D Ongari, E Moubarak, M Asgari, Ö Kadioglu, ...
Nature materials 21 (12), 1419-1425, 2022
85 2022 Charge separation and charge carrier mobility in photocatalytic metal‐organic frameworks M Fumanal, A Ortega‐Guerrero, KM Jablonka, B Smit, I Tavernelli
Advanced Functional Materials 30 (49), 2003792, 2020
74 2020 On-water surface synthesis of charged two-dimensional polymer single crystals via the irreversible Katritzky reaction Z Wang, Z Zhang, H Qi, A Ortega-Guerrero, L Wang, K Xu, M Wang, ...
Nature Synthesis 1 (1), 69-76, 2022
69 2022 Is GPT all you need for low-data discovery in chemistry? KM Jablonka, P Schwaller, A Ortega-Guerrero, B Smit
51 2023 Insights into the electronic properties and charge transfer mechanism of a porphyrin ruthenium-based metal–organic framework A Ortega-Guerrero, M Fumanal, G Capano, I Tavernelli, B Smit
Chemistry of Materials 32 (10), 4194-4204, 2020
42 2020 Toward optimal photocatalytic hydrogen generation from water using pyrene-based metal–organic frameworks FP Kinik, A Ortega-Guerrero, FM Ebrahim, CP Ireland, O Kadioglu, ...
ACS applied materials & interfaces 13 (48), 57118-57131, 2021
27 2021 Post‐Synthetic Covalent Grafting of Amines to NH2 ‐MOF for Post‐Combustion Carbon Capture A Justin, J Espín, MJ Pougin, D Stoian, T Schertenleib, M Mensi, ...
Advanced Functional Materials 34 (7), 2307430, 2024
25 2024 TRPV1 channel as a target for cancer therapy using CNT-based drug delivery systems A Ortega-Guerrero, JM Espinosa-Duran, J Velasco-Medina
European Biophysics Journal 45, 423-433, 2016
24 2016 In Search of Covalent Organic Framework Photocatalysts: A DFT‐Based Screening Approach B Mourino, KM Jablonka, A Ortega‐Guerrero, B Smit
Advanced Functional Materials 33 (32), 2301594, 2023
20 2023 From isolated porphyrin ligands to periodic Al-PMOF: A comparative study of the optical properties using DFT/TDDFT A Ortega-Guerrero, M Fumanal, G Capano, B Smit
The Journal of Physical Chemistry C 124 (39), 21751-21760, 2020
20 2020 Multiscale modeling strategy of 2d covalent organic frameworks confined at an air–water interface A Ortega-Guerrero, H Sahabudeen, A Croy, A Dianat, R Dong, X Feng, ...
ACS Applied Materials & Interfaces 13 (22), 26411-26420, 2021
10 2021 Conformational tuning of magnetic interactions in coupled nanographenes G Catarina, E Turco, N Krane, M Bommert, A Ortega-Guerrero, ...
Nano Letters 24 (40), 12536-12544, 2024
5 2024 Layer-Dependent Charge-State Lifetime of Single Se Vacancies in L Bobzien, J Allerbeck, N Krane, A Ortega-Guerrero, Z Wang, ...
Physical Review Letters 134 (7), 076201, 2025
1 2025 Stability assessment in aqueous and organic solvents of metal–organic framework PCN 333 nanoparticles through a combination of physicochemical characterization and … X Liu, A Ortega-Guerrero, N P. Domingues, MJ Pougin, B Smit, ...
Langmuir 40 (42), 21976-21984, 2024
1 2024 Zigzag Graphene Nanoribbons with Periodic Porphyrin Edge Extensions F Xiang, Y Gu, A Kinikar, N Bassi, A Ortega-Guerrero, Z Qiu, O Gröning, ...
1 2024 Adsorption in Pyrene-Based Metal–Organic Frameworks: The Role of Pore Structure and Topology MJ Pougin, NP Domingues, FP Uran, A Ortega-Guerrero, CP Ireland, ...
ACS applied materials & interfaces 16 (28), 36586-36598, 2024
1 2024 Electronic decoupling and hole-doping of graphene nanoribbons on metal substrates by chloride intercalation A Kinikar, TG Englmann, M Di Giovannantonio, N Bassi, F Xiang, S Stolz, ...
ACS nano 18 (26), 16622-16631, 2024
1 2024 Unraveling Metal Effects on CO2 Uptake in Pyrene-based Metal-Organic Frameworks through Integrated Lab and Computer Experiments NP Domingues, MJ Pougin, FP Uran, A Ortega-Guerrero, CP Ireland, ...
1 2024 
Berend SmitEcole Polytechnique Fédérale de Lausanne (EPFL)Overená e-mailová adresa na: epfl.ch