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Daniel Schwalbe-Koda
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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
622016
Generative models for automatic chemical design
D Schwalbe-Koda, R Gómez-Bombarelli
Machine Learning Meets Quantum Physics, 445-467, 2020
51*2020
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
512017
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
422018
Graph similarity drives zeolite diffusionless transformations and intergrowth
D Schwalbe-Koda, Z Jensen, E Olivetti, R Gómez-Bombarelli
Nature Materials 18, 1177-1181, 2019
372019
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
312017
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
222020
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
212021
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
192021
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
182021
Charge qubit in van der Waals heterostructures
B Lucatto, DS Koda, F Bechstedt, M Marques, LK Teles
Physical Review B 100, 121406(R), 2019
142019
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
132018
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
102021
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
82021
Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
D Schwalbe-Koda, AR Tan, R Gómez-Bombarelli
Nature Communications 12, 5104, 2021
7*2021
Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on\ hbox {hBN/MoSe} _2 Heterobilayer Systems
DS Koda, F Bechstedt, M Marques, LK Teles
Journal of Electronic Materials 46 (7), 3910-3916, 2017
72017
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
32021
Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning
J Damewood, D Schwalbe-Koda, R Gómez-Bombarelli
npj Computational Materials 8 (1), 1-10, 2022
22022
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
22022
(Invited) Machine Learning Driven Discovery and Optimization of Perovskite Alkaline Electrolyte Oxygen Evolution Reaction Electrocatalysts
AA Farghaly, M Ferrandon, D Schwalbe-Koda, J Damewood, ...
241st ECS Meeting (May 29-June 2, 2022), 2022
2022
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Artiklar 1–20