| A priori control of zeolite phase competition and intergrowth with high-throughput simulations D Schwalbe-Koda, S Kwon, C Paris, E Bello-Jurado, Z Jensen, E Olivetti, ... Science 374 (6565), 308-315, 2021 | 133 | 2021 |
| Generative models for automatic chemical design D Schwalbe-Koda, R Gómez-Bombarelli Machine Learning Meets Quantum Physics, 445-467, 2020 | 107* | 2020 |
| Coincidence lattices of 2D crystals: Heterostructure predictions and applications DS Koda, F Bechstedt, M Marques, LK Teles The Journal of Physical Chemistry C 120 (20), 10895-10908, 2016 | 95 | 2016 |
| Human-and machine-centred designs of molecules and materials for sustainability and decarbonization J Peng, D Schwalbe-Koda, K Akkiraju, T Xie, L Giordano, Y Yu, CJ Eom, ... Nature Reviews Materials 7, 991–1009, 2022 | 86 | 2022 |
| Discovering relationships between osdas and zeolites through data mining and generative neural networks Z Jensen, S Kwon, D Schwalbe-Koda, C Paris, R Gómez-Bombarelli, ... ACS Central Science 7 (5), 858-867, 2021 | 82 | 2021 |
| Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks D Schwalbe-Koda, AR Tan, R Gómez-Bombarelli Nature Communications 12, 5104, 2021 | 78 | 2021 |
| Graph similarity drives zeolite diffusionless transformations and intergrowth D Schwalbe-Koda, Z Jensen, E Olivetti, R Gómez-Bombarelli Nature Materials 18, 1177-1181, 2019 | 76 | 2019 |
| Active learning accelerates ab initio molecular dynamics on reactive energy surfaces SJ Ang, W Wang, D Schwalbe-Koda, S Axelrod, R Gómez-Bombarelli Chem 7 (3), 738-751, 2021 | 75 | 2021 |
| Learning matter: Materials design with machine learning and atomistic simulations S Axelrod, D Schwalbe-Koda, S Mohapatra, J Damewood, KP Greenman, ... Accounts of Materials Research 3 (3), 343-357, 2022 | 73 | 2022 |
| Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe2 and WSe2 DS Koda, F Bechstedt, M Marques, L Kühl Teles The Journal of Physical Chemistry C 121 (7), 3862-3869, 2017 | 70 | 2017 |
| Trends on band alignments: Validity of Anderson's rule in SnS - and SnSe -based van der Waals heterostructures DS Koda, F Bechstedt, M Marques, LK Teles Physical Review B 97 (16), 165402, 2018 | 68 | 2018 |
| Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks J Ruza, W Wang, D Schwalbe-Koda, S Axelrod, WH Harris, ... The Journal of Chemical Physics 153, 164501, 2020 | 56 | 2020 |
| Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates F Matusalem, DS Koda, F Bechstedt, M Marques, LK Teles Scientific Reports 7, 15700, 2017 | 44 | 2017 |
| Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites D Schwalbe-Koda, R Gomez-Bombarelli The Journal of Chemical Physics 154, 174109, 2021 | 43 | 2021 |
| Tunable CHA/AEI zeolite intergrowths with A priori biselective organic structure‐directing agents: controlling enrichment and implications for selective catalytic reduction of NOx E Bello‐Jurado, D Schwalbe‐Koda, M Nero, C Paris, T Uusimäki, ... Angewandte Chemie International Edition 61 (28), e202201837, 2022 | 29 | 2022 |
| Approximate quasiparticle correction for calculations of the energy gap in two-dimensional materials I Guilhon, DS Koda, LG Ferreira, M Marques, LK Teles Physical Review B 97 (4), 045426, 2018 | 26 | 2018 |
| Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms D Schwalbe-Koda, R Gomez-Bombarelli The Journal of Physical Chemistry C 125 (5), 3009–3017, 2021 | 23 | 2021 |
| Charge qubit in van der Waals heterostructures B Lucatto, DS Koda, F Bechstedt, M Marques, LK Teles Physical Review B 100, 121406(R), 2019 | 20 | 2019 |
| Data efficiency and extrapolation trends in neural network interatomic potentials JA Vita, D Schwalbe-Koda Machine Learning: Science and Technology 4 (3), 035031, 2023 | 17 | 2023 |
| Data-driven design of biselective templates for intergrowth zeolites D Schwalbe-Koda, A Corma, Y Román-Leshkov, M Moliner, ... The Journal of Physical Chemistry Letters 12 (43), 10689-10694, 2021 | 14 | 2021 |