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2 513 (0,199s) •

Project

Scanning Tunneling Microscopy and Synchrotron Light Induced Photoelectron Spectroscopy of Oxide-Metal Interfaces (MEB040921)

The nanostructurs formed on single crystal surfaces of matel oxides with deposition of reactive metal will be analysed with STM and SRPES. The most interesting results will be studied and interpreted with quantum mechanical DFT calculations....

BM - Fyzika pevných látek a magnetismus

  • 2009 - 2010
    • •
  • 256 tis. Kč
    • •
  • 256 tis. Kč
    • •
  • MŠMT
Project

Evolution of single molecule conductance from first principles (GA19-23702S)

This project will study, through the combination of theory and experiment, the fundamental relationship between structural and mechanical processes and conductance in molecular nanojunctions. First principles theoretical methods based on

Condensed matter physics (including formerly solid state physics, supercond.)

  • 2019 - 2022
    • •
  • 5 347 tis. Kč
    • •
  • 4 723 tis. Kč
    • •
  • GA ČR
Project

Intermolecular Interactions in Molecular Solids and Proteins (GAP208/10/0725)

favorable for the widely used density functional theory (DFT) approaches employing the local densityfunctionals (LDA, GGA). DFT calculations typically fail to describe relevant molecules (e.g. DNA, RNA, proteins). Recently...

CF - Fyzikální chemie a teoretická chemie

  • 2010 - 2013
    • •
  • 2 678 tis. Kč
    • •
  • 2 678 tis. Kč
    • •
  • GA ČR
Project

Force and Conductance in Molecular Junctions (GA15-19672S)

This project will study, through the combination of theory and experiment, the fundamental relationship between structural and mechanical processes and conductance in single molecule junctions. First principles theoretical methods based on <...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2017
    • •
  • 6 069 tis. Kč
    • •
  • 6 069 tis. Kč
    • •
  • GA ČR
Project

Geometrically and Chemically Modified Surfaces From Statics to Dynamics (GA17-25100S)

geometry using molecular-based density functional theory (DFT). We also wish to use dynamical DFT to study non-equilibrium aspects of interfacial phase transitions the microscopic theory of wetting is well unders...

CF - Fyzikální chemie a teoretická chemie

  • 2017 - 2019
    • •
  • 2 034 tis. Kč
    • •
  • 1 740 tis. Kč
    • •
  • GA ČR
Project

First principles investigation on structural, electronic and optical properties of quasibinary oxides (7AMB15AT017)

The goal of this project is to employ quantum mechanical DFT calculations to investigate compositional trends in quasi-binary oxide solid solutions. The specific objectives are: To estimate the accuracy of various approaches (standard GGA-

BM - Fyzika pevných látek a magnetismus

  • 2015 - 2016
    • •
  • 80 tis. Kč
    • •
  • 80 tis. Kč
    • •
  • MŠMT
Project

Molecular simulations of silicate melts doped with nitrogen and sulphur (GP104/07/P420)

The project aims to explore a possible application of molecular DFT (density functional theory) simulations in study of silicate melts doped with sulphur and nitrogen atoms. Small concentrations of admixtures (e.g. sulphur, nitrogen...

JH - Keramika, žáruvzdorné materiály a skla

  • 2007 - 2009
    • •
  • 540 tis. Kč
    • •
  • 540 tis. Kč
    • •
  • GA ČR
Project

Molecular spintronics control of spin-orbit fields (GA22-22419S)

resort to first-principles calculations based on density-functional theory (DFT dichalcogenides by DFT. We will research these promising materials in collaboration......

Nano-materials (production and properties)

  • 2022 - 2024
    • •
  • 6 722 tis. Kč
    • •
  • 6 722 tis. Kč
    • •
  • GA ČR
Project

DFT and DFT/MM study of the structure and properties of zeolites. (IAA400400908)

will employ the MP2 method and especially various DFT functionals and further we will study the effects of different DFT functionals (especially the differences between the embedding schemes and periodic DFT several cataly...

CF - Fyzikální chemie a teoretická chemie

  • 2009 - 2011
    • •
  • 4 197 tis. Kč
    • •
  • 4 197 tis. Kč
    • •
  • AV ČR
Project

Manipulating properties of transition metal oxides interfaces (GA18-24268S)

and density of defect states will be built based on density functional theory (DFT...

Condensed matter physics (including formerly solid state physics, supercond.)

  • 2018 - 2020
    • •
  • 3 698 tis. Kč
    • •
  • 3 698 tis. Kč
    • •
  • GA ČR
  • 1 - 10 out of 2 513