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
106 * 2020 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
95 2022 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
94 2016 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
85 2021 Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks D Schwalbe-Koda, AR Tan, R Gómez-Bombarelli
Nature Communications 12, 5104, 2021
79 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
77 2022 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
76 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 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 DS Koda, F Bechstedt, M Marques, LK Teles
Physical Review B 97 (16), 165402, 2018
69 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 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
45 2021 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 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
25 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
24 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
16 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
15 2021