Lukas Grajciar
Univerzita Karlova
H-index: 22
Europe-Czech Republic
Top articles of Lukas Grajciar
Title | Journal | Author(s) | Publication Date |
|---|---|---|---|
Migration of zeolite-encapsulated subnanometre platinum clusters via reactive neural network potentials | Nanoscale | Christopher J Heard Lukáš Grajciar Andreas Erlebach | 2024 |
The need for operando modelling of 27 Al NMR in zeolites: the effect of temperature, topology and water | Chemical Science | Chen Lei Andreas Erlebach Federico Brivio Lukáš Grajciar Zdeněk Tošner | 2023 |
A reactive neural network framework for water-loaded acidic zeolites | arXiv preprint arXiv:2307.00911 | Andreas Erlebach Martin Šípka Indranil Saha Petr Nachtigall Christopher J Heard | 2023/7/3 |
A themed collection in memory of Petr Nachtigall | RSC advances | Lukáš Grajciar Christopher J Heard Russel E Morris Joachim Sauer Jiří Čejka | 2023 |
The need for operando modelling of 27Al NMR in zeolites | Chen Lei Andreas Erlebach Federico Brivio Lukas Grajciar Zdeněk Tošner | 2023/3/9 | |
Towards reliable simulations of nanoporous materials under operando conditions. | Lukáš Grajciar | 2023/11/9 | |
Constructing Collective Variables Using Invariant Learned Representations | Journal of Chemical Theory and Computation | Martin Šípka Andreas Erlebach Lukáš Grajciar | 2023/1/25 |
Optimizing probability of barrier crossing with differentiable simulators | Martin Sipka Johannes CB Dietschreit Michal Pavelka Lukáš Grajciar Rafael Gomez-Bombarelli | 2023/9/17 | |
Differentiable Simulations for Enhanced Sampling of Rare Events | Martin Sipka Johannes CB Dietschreit Lukáš Grajciar Rafael Gómez-Bombarelli | 2023/7/3 | |
Dynamical Equilibrium between Brønsted and Lewis Sites in Zeolites: Framework‐Associated Octahedral Aluminum | Angewandte Chemie | Mengting Jin Manoj Ravi Chen Lei Christopher J Heard Federico Brivio | 2023/8/1 |
Correction: The need for operando modelling of 27 Al NMR in zeolites: the effect of temperature, topology and water | Chemical Science | Chen Lei Andreas Erlebach Federico Brivio Lukáš Grajciar Zdeněk Tošner | 2023 |
Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU using reactive neural network potential. | Indranil Saha Andreas Erlebach Petr Nachtigall Christopher J Heard Lukáš Grajciar | 2023/7/12 | |
Accurate large-scale simulations of siliceous zeolites by neural network potentials | npj Computational Materials | Andreas Erlebach Petr Nachtigall Lukáš Grajciar | 2022/8/19 |
Reactive Neural Network Potential for Aluminosilicate Zeolites and Water: Quantifying the effect of Si/Al ratio on proton solvation and water diffusion in H-FAU | Indranil Saha Andreas Erlebach Petr Nachtigall Christopher J Heard Lukáš Grajciar | 2022/6/29 | |
Understanding chemical reactions via variational autoencoder and atomic representations | arXiv preprint arXiv:2203.08097 | Martin Šípka Andreas Erlebach Lukáš Grajciar | 2022/3/15 |
Mechanism of Zeolite Hydrolysis under Basic Conditions | Chemistry of Materials | Mengting Jin Mingxiu Liu Petr Nachtigall Lukáš Grajciar Christopher James Heard | 2021/12/1 |
The Role of Water Loading and Germanium Content in Germanosilicate Hydrolysis | The Journal of Physical Chemistry C | Mengting Jin Ondřej Veselý Christopher James Heard Martin Kubů Petr Nachtigall | 2021/10/25 |
Intrinsic valley polarization in 2D magnetic MXenes: surface engineering induced spin-valley coupling | Journal of Materials Chemistry C | Shuo Li Junjie He Lukáš Grajciar Petr Nachtigall | 2021 |
Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS 4) nanowires with carriers induces half-metallicity | Journal of Materials Chemistry C | Shuo Li Junjie He Petr Nachtigall Lukáš Grajciar Federico Brivio | 2021 |
Origin of the unusual stability of zeolite-encapsulated sub-nanometer platinum | ACS Catalysis | Dianwei Hou Lukas Grajciar Petr Nachtigall Christopher J Heard | 2020/8/21 |
Co-Authors
