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Person
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Person
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doc. RNDr. Lukáš Grajciar Ph.D.
Academic staff at Faculty of Science
2 classes
34 publications
Classes
class
Quantum chemistry applications - materials properties and materials design
MC260P130 |
Faculty of Science
class
Quantum Chemistry
MC260P59 |
Faculty of Science
Publications
publication
Accurate Ab Initio Description of Adsorption on Coordinatively Unsaturated Cu2+ and Fe3+ Sites in MOFs
2015 |
Faculty of Science, Central Library of Charles University
publication
Adsorption of Propane and Propylene on CuBTC Metal-Organic Framework: Combined Theoretical and Experimental Investigation
2013 |
Faculty of Science, Central Library of Charles University
publication
Accurate Description of Argon and Water Adsorption on Surfaces of Graphene-Based Carbon Allotropes
2011 |
Faculty of Science, Central Library of Charles University
publication
Understanding CO(2) Adsorption in CuBTC MOF: Comparing Combined DFT-ab Initio Calculations with Microcalorimetry Experiments
2011 |
Faculty of Science
publication
Water Adsorption on Coordinatively Unsaturated Sites in CuBTC MOF
2010 |
Faculty of Science, Central Library of Charles University
publication
Constructing Collective Variables Using Invariant Learned Representations
2023 |
Faculty of Science, Faculty of Mathematics and Physics
publication
A themed collection in memory of Petr Nachtigall
2023 |
Faculty of Science, Central Library of Charles University
publication
Differentiable Simulations for Enhanced Sampling of Rare Events
2023 |
Faculty of Science, Faculty of Mathematics and Physics
publication
The need for operando modelling of 27Al NMR in zeolites: The effect of temperature, topology and water
2023 |
Faculty of Science
publication
Dynamical Equilibrium between Bronsted and Lewis Sites in Zeolites: Framework-Associated Octahedral Aluminum
2023 |
Faculty of Science
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