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