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gradient approximation
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Improved generalized gradient approximation for positron states in solids
2014 |
Faculty of Mathematics and Physics
publication
Proposed Parameter-Free Model for Interpreting the Measured Positron Annihilation Spectra of Materials Using a Generalized Gradient Approximation
2015 |
Faculty of Mathematics and Physics
publication
Real-space imaging of anisotropic charge of sigma-hole by means of Kelvin probe force microscopy
2021 |
Faculty of Mathematics and Physics
publication
Assessment of Newest Meta-GGA Hybrids for Late Transition Metal Reactivity: Fractional Charge and Fractional Spin Perspective
2019 |
Faculty of Mathematics and Physics
publication
Antiferromagnetism and phase transitions in noncentrosymmetric UIrSi3
2018 |
Faculty of Mathematics and Physics
publication
Electronic structure of the solvated benzene radical anion
2022 |
Faculty of Mathematics and Physics
publication
Reducing the Cost of Neural Network Potential Generation for Reactive Molecular Systems
2023 |
Faculty of Mathematics and Physics
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
Properties of the divalent-Yb compound YbAu2Si2 under extreme conditions
2017 |
Faculty of Mathematics and Physics
publication
Resolution of Organic Polymorphic Crystals by Raman Spectroscopy
2013 |
Central Library of Charles University
publication
Committee neural network potentials control generalization errors and enable active learning
2020 |
Faculty of Mathematics and Physics
publication
Photoelectron Spectroscopy of Benzene in the Liquid Phase and Dissolved in Liquid Ammonia
2022 |
Faculty of Mathematics and Physics
publication
Monoaurated vs. diaurated intermediates: causality or independence?
2020 |
Faculty of Science, Central Library of Charles University
publication
Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations
2023 |
Faculty of Mathematics and Physics
publication
Computer simulations of 3C-SiC under hydrostatic and non-hydrostatic stresses
2016 |
Faculty of Science
publication
Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal
2020 |
Faculty of Mathematics and Physics
publication
Two-Color Infrared Predissociation Spectroscopy of C6H62+ Isomers Using Helium Tagging
2015 |
Faculty of Science
publication
Investigation of Geminally Diaurated Arene Complexes in the Gas Phase
2015 |
Faculty of Science
publication
Interaction of the Gold(I) Cation Au(PMe3)(+) with Unsaturated Hydrocarbons
2012 |
Faculty of Science
publication
Electronic Circular Dichroism of the Chiral Rigid Tricyclic Dilactam with Nonplanar Tertiary Amide Groups
2014 |
Faculty of Mathematics and Physics
publication
Role of Gold(I) alpha-Oxo Carbenes in the Oxidation Reactions of Alkynes Catalyzed by Gold(I) Complexes
2014 |
Faculty of Science
publication
The growth of zinc phthalocyanine thin films by pulsed laser deposition
2016 |
Faculty of Science
publication
Interaction of Gold Acetylides with Gold(I) or Silver(I) Cations
2013 |
Faculty of Science
publication
Gradient correction scheme for bulk and defect positron states in materials: New developments
2014 |
Faculty of Mathematics and Physics
publication
Experimental and first-principle study of LuPd2Si2 superconductor
2018 |
Faculty of Mathematics and Physics
publication
Angle-Resolved Spectroscopy of Positronium Emission from a Cu(110) Surface
2016 |
Faculty of Mathematics and Physics
publication
Spectral permittivity tensor and density functional theory calculations on the Hensler compound Co2FeAl0.5Si0.5
2021 |
Faculty of Mathematics and Physics
publication
A first principles study of Palladium-based full Heusler ferromagnetic Pd2MnSb compound
2024 |
First Faculty of Medicine, Faculty of Medicine in Pilsen
publication
The Quest for Accurate Liquid Water Properties from First Principles
2018 |
Faculty of Mathematics and Physics
publication
Effect of electron localization in theoretical design of Ni-Mn-Ga based magnetic shape memory alloys
2021 |
Faculty of Mathematics and Physics