Lukáš Grajciar

Centre National de la Recherche Scientifique — France

Chemistry · Physical Sciences

26h-index2.6kcitations83works3.72yr avg
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Research Topics

Zeolite Catalysis and Synthesis(43), Machine Learning in Materials Science(23), Metal-Organic Frameworks: Synthesis and Applications(14), Advanced NMR Techniques and Applications(14), Catalytic Processes in Materials Science(9)

Publications83 total

Prediction of aluminium distributions in zeolites using basin-hopping and machine learning potentials
2026Open Access
Prediction of aluminium distributions in zeolites using basin-hopping and machine learning potentials
2026Open Access
Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites
The Journal of Physical Chemistry Letters·2026Open Access
Aluminium siting in zeolite RTH from a combined machine learning – NMR approach
Journal of Materials Chemistry A·2026Open Access
Structural changes of iron active sites in zeolite FER during CO2 and CH4 conversion to oxygenates
Applied Catalysis B: Environmental·2025Open Access
Diffusion of Carbamazepine in Hydrophobic Zeolites: A Comparative Study Using Classical and Machine-Learned Potentials
2025Open Access
A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
The Journal of Physical Chemistry Letters·2025· 1 citedOpen Access
CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing
2025Open Access
CRISP: Enhancing ASE Workflows with Advanced Molecular Simulation Post-Processing
2025Open Access
A Simple and Scalable Kernel Density Approach for Reliable Uncertainty Quantification in Atomistic Machine Learning
arXiv (Cornell University)·2025Open Access
Aluminum Siting in Zeolite RTH From a Combined Machine Learning - NMR Approach
2025· 1 citedOpen Access
<sup>27</sup> Al NMR chemical shifts in zeolite MFI <i>via</i> machine learning acceleration of structure sampling and shift prediction
Digital Discovery·2024· 7 citedOpen Access
Author response for "&lt;sup&gt;27&lt;/sup&gt;Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction"
2024
27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction
2024· 1 citedOpen Access
Germanium Distributions in Zeolites Derived from Neural Network Potentials.
2024· 1 citedOpen Access
The role of defects in high-silica zeolite hydrolysis and framework healing
Microporous and Mesoporous Materials·2024· 6 cited
A machine learning approach for dynamical modelling of Al distributions in zeolites <i>via</i><sup>23</sup>Na/<sup>27</sup>Al solid-state NMR
Faraday Discussions·2024· 4 citedOpen Access
A reactive neural network framework for water-loaded acidic zeolites
Nature Communications·2024· 35 citedOpen Access
Migration of zeolite-encapsulated subnanometre platinum clusters <i>via</i> reactive neural network potentials
Nanoscale·2024· 13 citedOpen Access
Germanium distributions in zeolites derived from neural network potentials
Catalysis Science & Technology·2024· 5 citedOpen Access
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Frequent Co-authors

Petr Nachtigall(40), Christopher J. Heard(22), Andreas Erlebach(14), Ota Bludský(9), Indranil Saha(7), Jiřı́ Čejka(6), Federico Brivio(6), Miroslav Rubeš(5), C. Otero Areán(4), Shuo Li(4), Junjie He(4), Mengting Jin(4), Lei Chen(4), Martin Šípka(4), Arnošt Zukal(3), Andrew D. Wiersum(3), Philip L. Llewellyn(3), Zdeněk Tošner(3), Mingxiu Liu(3), Wiesław J. Roth(2)