Lukáš Grajciar

15PUBLICATIONS
32CO-AUTHORS
Functional materialsFormal methods for softwareTransport properties and non-equilibrium processesModels and simulations of designContext learning
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Publications (15)

|Aug 05, 2026
Hydrophobic MFI-Type Zeolites via Alkali-Cation-Induced Defect Healing: Implications for Adsorbent and Catalyst Design.

|Jun 10, 2026
Current Understandings and Future Opportunities Related to the Structure Direction in Zeolite Synthesis.

|May 07, 2026
CRISP: Enhancing ASE Workflows With Advanced Molecular Simulation Post-Processing.

|Apr 25, 2026
Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine-Learned Potentials.

|Jan 14, 2026
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites.

Henning Windeck, Daniel Willimetz, Andreas Erlebach

|Oct 16, 2025
A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning.

Daniel Willimetz, Lukáš Grajciar

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Frequent Collaborators

9 joint publications

Christopher James Heard

5 joint publications

Petr Nachtigall

2 joint publications

Federico Brivio

2 joint publications

Manuel Moliner