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DFT
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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 large-scale simulations of siliceous zeolites by neural network potentials
2022 |
Faculty of Science
publication
Doping isolated one-dimensional antiferromagnetic semiconductor vanadium tetrasulfide (VS4) nanowires with carriers induces half-metallicity
2021 |
Faculty of Science
publication
Identification of the most active sites for tetrahydropyranylation in zeolites: MFI as a test case
2020 |
Faculty of Science
publication
Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization
2019 |
Faculty of Science, Central Library of Charles University
publication
The effect of water on the validity of Lowenstein's rule
2019 |
Faculty of Science
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 CO2 in FAU zeolites: Effect of zeolite composition
2014 |
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
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