publications
More information on the publications available at Google Scholar.
* indicates equal contribution
2023
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Approaching enzymatic catalysis with zeolites or how to select one reaction mechanism competing with othersNature Communications (2023)
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Mechanistic Insights on Permeation of Water over Iron Cations in Nanoporous Silicon Oxide Films for Selective H2 and O2 EvolutionACS Applied Materials & Interfaces (2023)
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Generating, Managing, and Mining Big Data in Zeolite SimulationsIn: AI‐Guided Design and Property Prediction for Zeolites and Nanoporous Materials (2023)
2022
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Human- and Machine-Centred Designs of Molecules and Materials for Sustainability and DecarbonizationNature Reviews Materials (2022)
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Repurposing Templates for Zeolite Synthesis from Simulations and Data MiningChemistry of Materials (2022)
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Tunable CHA/AEI Zeolite Intergrowths with A Priori Biselective Organic Structure-Directing Agents: Controlling Enrichment and Implications for Selective Catalytic Reduction of NOxAngewandte Chemie International Edition (2022)
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Learning Matter: Materials Design with Machine Learning and Atomistic SimulationsAccounts of Materials Research (2022)
2021
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A priori control of zeolite phase competition and intergrowth with high-throughput simulationsScience (2021)
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Differentiable sampling of molecular geometries with uncertainty-based adversarial attacksNature Communications (2021)
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Data-Driven Design of Biselective Templates for Intergrowth ZeolitesThe Journal of Physical Chemistry Letters (2021)
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Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network AlgorithmsThe Journal of Physical Chemistry C (2021)
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Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolitesThe Journal of Chemical Physics (2021)
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Discovering relationships between OSDAs and zeolites through data mining and generative neural networksACS Central Science (2021)
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Active learning accelerates ab initio molecular dynamics on reactive energy surfacesChem (2021)
2020
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Generative models for automatic chemical designIn: Machine Learning Meets Quantum Physics (2020)
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Temperature-transferable coarse-graining of ionic liquids with dual graph convolutional neural networksThe Journal of Chemical Physics (2020)
2019
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Graph similarity drives zeolite diffusionless transformations and intergrowthNature Materials (2019)
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2018
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Approximate quasiparticle correction for calculations of the energy gap in two-dimensional materialsPhysical Review B (2018)
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Trends on band alignments: Validity of Anderson’s rule in SnS2- and SnSe2-based van der Waals heterostructuresPhysical Review B (2018)
2017
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Tuning Electronic Properties and Band Alignments of Phosphorene Combined With MoSe2 and WSe2The Journal of Physical Chemistry C (2017)
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Deposition of topological silicene, germanene and stanene on graphene-covered SiC substratesScientific Reports (2017)
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Coincidence Lattices and Interlayer Twist in van der Waals Heterostructures: Application of the Coincidence Lattice Method on hBN/MoSe2 Heterobilayer SystemsJournal of Electronic Materials (2017)
2016
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Coincidence lattices of 2D crystals: Heterostructure predictions and applicationsThe Journal of Physical Chemistry C (2016)
patents
2021
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Synthesis of the CHA/AEI intergrowth, synthesis procedure and its use in catalytic applicationsPatent ES2829385 B2 (2021)