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Search for publications relevant for "total-energy calculation"
total-energy calculation
Publication
Class
Person
Publication
Programmes
publication
Structural stability of LaCu2 and YCu2 studied by high-pressure x-ray diffraction and ab initio total energy calculations
2000 |
Faculty of Mathematics and Physics
publication
Self-ordering of chemisorbed PTCDA molecules on Ge(001) driven by repulsive forces
2019 |
Faculty of Mathematics and Physics
publication
Exotic magnetic and electronic properties of layered CrI3 single crystals under high pressure
2022 |
Faculty of Mathematics and Physics
publication
Tuning Magnetic Anisotropy in Two-Dimensional Metal-Semiconductor Janus van der Waals Heterostructures
2021 |
Faculty of Science
publication
Theoretical investigation of layered zeolites with MWW topology: MCM-22P vs. MCM-56
2014 |
Faculty of Science, Central Library of Charles University
publication
Stability of Partially Fluorinated Phthalocyanine Monolayers: Influence of Hydrogen Bonding Revisited
2020 |
Faculty of Mathematics and Physics
publication
Local electronic structure of doping defects on Tl/Si(111)1x1
2019 |
Faculty of Mathematics and Physics
publication
Anion-mediated electronic effects in reducible oxides: Tuning the valence band of ceria via fluorine doping
2019 |
Faculty of Mathematics and Physics
publication
EuNi5InH1.5-x (x=0-1.5): hydrogen induced structural and magnetic transitions
2017 |
Faculty of Mathematics and Physics
publication
Electronic structure of La2/3Sr1/3MnO3: Interplay of oxygen octahedra rotations and epitaxial strain
2019 |
Faculty of Mathematics and Physics
publication
The effect of water on the validity of Lowenstein's rule
2019 |
Faculty of Science
publication
Multiscale Investigation of Oxygen Vacancies in TiO2 Anatase and Their Role in Memristor's Behavior
2016 |
Faculty of Mathematics and Physics
publication
Surfaces and morphologies of covellite (CuS) nanoparticles by means of ab initio atomistic thermodynamics
2017 |
Faculty of Science
publication
Accurate large-scale simulations of siliceous zeolites by neural network potentials
2022 |
Faculty of Science
publication
Control of Hot Carrier Cooling in Lead Halide Perovskites by Point Defects
2022 |
Faculty of Science
publication
NMR Crystallography of Monovalent Cations in Inorganic Matrices: Na+ Siting and the Local Structure of Na+ Sites in Ferrierites
2022 |
Faculty of Mathematics and Physics
publication
Reactivity of atomically dispersed Pt2+ species towards H-2: model Pt-CeO2 fuel cell catalyst
2016 |
Faculty of Mathematics and Physics
publication
Fast room temperature lability of aluminosilicate zeolites
2019 |
Faculty of Science
publication
Magnetic structure of the mixed antiferromagnet NdMn0.8Fe0.2O3
2017 |
Faculty of Mathematics and Physics
publication
Tuning the electronic properties of monolayer and bilayer transition metal dichalcogenide compounds under direct out-of-plane compression
2017 |
Faculty of Science, Central Library of Charles University
publication
Unexpected Photoreactivity in a NO2-Functionalized Aluminum-MOF
2015 |
Faculty of Science
publication
Transformation Paths from Cubic to Low-Symmetry Structures in Heusler Ni2MnGa Compound
2018 |
Faculty of Mathematics and Physics
publication
Magnetocaloric Behavior in Ternary Europium Indides EuT5In: Probing the Design Capability of First-Principles-Based Methods on the Multifaceted Magnetic Materials
2017 |
Faculty of Mathematics and Physics
publication
Redox-mediated conversion of atomically dispersed platinum to sub-nanometer particles
2017 |
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
Understanding the Structure of Cationic Sites in Alkali Metal-Grafted USY Zeolites
2016 |
Faculty of Science
publication
The surface stability and equilibrium crystal morphology of Ni2P nanoparticles and nanowires from an ab initio atomistic thermodynamic approach
2016 |
Faculty of Science
publication
Defects and magnetic structure of CuMnSb
2017 |
Faculty of Mathematics and Physics
publication
First-principles study of the structural properties and magnetism of NpNiSn
2011 |
Faculty of Mathematics and Physics
publication
Tetragonal CuMnAs alloy: Role of defects
2019 |
Faculty of Mathematics and Physics