publications

More information on the publications available at Google Scholar. * indicates equal contribution

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)
  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)
  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)
  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)
  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)

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)
  2. Differentiable sampling of molecular geometries with uncertainty-based adversarial attacks
    Daniel Schwalbe-Koda*, Aik Rui Tan*, and Rafael Gómez-Bombarelli
    Nature Communications (2021)
  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)
  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)
  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)
  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)
  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)

2020

  1. Generative models for automatic chemical design
    Daniel Schwalbe-Koda, and Rafael Gómez-Bombarelli
    In: Machine Learning Meets Quantum Physics (2020)
  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)

2019

  1. Graph similarity drives zeolite diffusionless transformations and intergrowth
    Daniel Schwalbe-Koda, Zach Jensen, Elsa Olivetti, and Rafael Gómez-Bombarelli
    Nature Materials (2019)
  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)

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)
  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)

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)
  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)
  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)

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)

patents

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)