publications

2023

1. 

   Data efficiency and extrapolation trends in neural network interatomic potentials

   Joshua A. Vita, and Daniel Schwalbe-Koda

   arXiv:2302.05823 (2023)

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2. 

   mkite: A distributed computing platform for high-throughput materials simulations

   Daniel Schwalbe-Koda

   arXiv:2301.08841 (2023)

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2022

1. 

   Human- and Machine-Centred Designs of Molecules and Materials for Sustainability and Decarbonization

   Jiayu Peng,  Daniel Schwalbe-Koda, Karthik Akkiraju, Tian Xie, Livia Giordano, Yang Yu, C. John Eom, Jaclyn R. Lunger, Daniel J. Zheng, Reshma R. Rao, Sokseiha Muy, Jeffrey C. Grossman, Karsten Reuter, Rafael Gómez-Bombarelli, and Yang Shao-Horn

   Nature Reviews Materials (2022)

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2. 

   Repurposing Templates for Zeolite Synthesis from Simulations and Data Mining

   Daniel Schwalbe-Koda, Omar A Santiago-Reyes, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, and Rafael Gómez-Bombarelli

   Chemistry of Materials (2022)

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3. 

   Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure-Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOx

   Estefanı́a Bello-Jurado,  Daniel Schwalbe-Koda, Mathias Nero, Cecilia Paris, Toni Uusimäki, Yuriy Román-Leshkov, Avelino Corma, Tom Willhammar, Rafael Gómez-Bombarelli, and Manuel Moliner

   Angewandte Chemie International Edition (2022)

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4. 

   Sampling Lattices in Semi-Grand Canonical Ensemble with Autoregressive Machine Learning

   James Damewood,  Daniel Schwalbe-Koda, and Rafael Gomez-Bombarelli

   npj Computational Materials (2022)

   arXiv HTML
5. 

   Learning Matter: Materials Design with Machine Learning and Atomistic Simulations

   Simon Axelrod,  Daniel Schwalbe-Koda, Somesh Mohapatra, James Damewood, Kevin P Greenman, and Rafael Gómez-Bombarelli

   Accounts of Materials Research (2022)

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2021

1. 

   A priori control of zeolite phase competition and intergrowth with high-throughput simulations

   Daniel Schwalbe-Koda, Soonhyoung Kwon, Cecilia Paris, Estefania Bello-Jurado, Zach Jensen, Elsa Olivetti, Tom Willhammar, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, and Rafael Gómez-Bombarelli

   Science (2021)

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2. 

   Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks

   Daniel Schwalbe-Koda*, Aik Rui Tan*, and Rafael Gómez-Bombarelli

   Nature Communications (2021)

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3. 

   Data-Driven Design of Biselective Templates for Intergrowth Zeolites

   Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, and Rafael Gómez-Bombarelli

   The Journal of Physical Chemistry Letters (2021)

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4. 

   Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

   Daniel Schwalbe-Koda, and Rafael Gomez-Bombarelli

   The Journal of Physical Chemistry C (2021)

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5. 

   Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

   Daniel Schwalbe-Koda, and Rafael Gomez-Bombarelli

   The Journal of Chemical Physics (2021)

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6. 

   Discovering relationships between OSDAs and zeolites through data mining and generative neural networks

   Zach Jensen, Soonhyoung Kwon,  Daniel Schwalbe-Koda, Cecilia Paris, Rafael Gómez-Bombarelli, Yuriy Román-Leshkov, Avelino Corma, Manuel Moliner, and Elsa A Olivetti

   ACS Central Science (2021)

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7. 

   Active learning accelerates ab initio molecular dynamics on reactive energy surfaces

   Shi Jun Ang, Wujie Wang,  Daniel Schwalbe-Koda, Simon Axelrod, and Rafael Gómez-Bombarelli

   Chem (2021)

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2020

1. 

   Generative models for automatic chemical design

   Daniel Schwalbe-Koda, and Rafael Gómez-Bombarelli

   In: Machine Learning Meets Quantum Physics (2020)

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2. 

   Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networks

   Jurgis Ruza, Wujie Wang,  Daniel Schwalbe-Koda, Simon Axelrod, William H Harris, and Rafael Gomez-Bombarelli

   The Journal of Chemical Physics (2020)

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2019

1. 

   Graph similarity drives zeolite diffusionless transformations and intergrowth

   Daniel Schwalbe-Koda, Zach Jensen, Elsa Olivetti, and Rafael Gómez-Bombarelli

   Nature Materials (2019)

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2. 

   Charge qubit in van der Waals heterostructures

   Bruno Lucatto,  Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles

   Physical Review B (2019)

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2018

1. 

   Approximate quasiparticle correction for calculations of the energy gap in two-dimensional materials

   Ivan Guilhon,  Daniel S. Koda, Luis G. Ferreira, Marcelo Marques, and Lara K. Teles

   Physical Review B (2018)

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2. 

   Trends on band alignments: Validity of Anderson’s rule in SnS2- and SnSe2-based van der Waals heterostructures

   Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles

   Physical Review B (2018)

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2017

1. 

   Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe2 and WSe2

   Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara Kühl Teles

   The Journal of Physical Chemistry C (2017)

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2. 

   Deposition of topological silicene, germanene and stanene on graphene-covered SiC substrates

   Filipe Matusalem,  Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles

   Scientific Reports (2017)

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3. 

   Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on hBN/MoSe2 Heterobilayer Systems

   Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles

   Journal of Electronic Materials (2017)

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2016

1. 

   Coincidence lattices of 2D crystals: Heterostructure predictions and applications

   Daniel S. Koda, Friedhelm Bechstedt, Marcelo Marques, and Lara K. Teles

   The Journal of Physical Chemistry C (2016)

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2021

1. 

   Synthesis of the CHA/AEI intergrowth, synthesis procedure and its use in catalytic applications

   Estefania Bello, Cecilia Paris Carrizo,  Daniel Schwalbe-Koda, Yuriy Román-Leshkov, Avelino Corma, Rafael Gomez-Bombarelli, and Manuel Moliner Marín

   Patent ES2829385 B2 (2021)

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