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2 748 (0,083s) •

Project

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

the molecular DFT simulations are involved in modeling of chemical and physical processesThe project aims to explore a possible application of molecular DFT (density functional theory) simulations in study of sili...

JH - Keramika, žáruvzdorné materiály a skla

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

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

Diffusion control reducing friction of nanocomposite materials (GF19-29679L)

at the surface and their tribological properties will be simulated by a combination of DFT to reduce friction coefficient. We propose here atomistic simulation-based design sputtering and the simulation will be ve...

Materials engineering

  • 2019 - 2021
    • •
  • 8 368 tis. Kč
    • •
  • 6 977 tis. Kč
    • •
  • GA 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
Project

Radiation damage tolerant nanomaterials design of interfaces with self-healing properties (GA17-17921S)

We propose simulation-based design of radiation resistant self-healing materials. Incoherent interfaces will be fully explored to design and produce nanoscale theory (DFT) to characterise the interface structure at the electronic le...

JJ - Ostatní materiály

  • 2017 - 2019
    • •
  • 9 343 tis. Kč
    • •
  • 8 736 tis. Kč
    • •
  • GA ČR
Project

Hierarchical approach to the study of solid-fluid equilibria in complex system theory, simulation and experiment (GA16-12291S)

using rigorous detailed simulation methods by experts in density functional theory (DFT). The obtained pieces of information will be exploited in coarse-grained simulations (e.g., by dissipative particle dynamics, DPD) of ...

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2018
    • •
  • 7 239 tis. Kč
    • •
  • 6 347 tis. Kč
    • •
  • GA ČR
Project

Mobility CTU MSCA-IF-IV-v-79 (EF20_079/0017983)

The main objective of the project is to support the professional growth of researchers, the quality of research, education for practice and the development of communication and cooperation. The project enables international mobility for researchers w...

Materials engineering

  • 2020 - 2023
    • •
  • 16 193 tis. Kč
    • •
  • 3 093 tis. Kč
    • •
  • MŠMT
Project

Development of a program environment for mathematic simulations and predictions in catalysis and electrocatalysis (1ET400400413)

Procedures for mathematic simulation and prediction of reactivity of nano-structures of metals and oxides in solid matrices for (electro)catalytic processes will be developed. The base for the design and evaluation of the models will compris...

JC - Počítačový hardware a software

  • 2004 - 2008
    • •
  • 26 987 tis. Kč
    • •
  • 26 987 tis. Kč
    • •
  • AV 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, a novel...

CF - Fyzikální chemie a teoretická chemie

  • 2010 - 2013
    • •
  • 2 678 tis. Kč
    • •
  • 2 678 tis. Kč
    • •
  • GA ČR
  • 1 - 10 out of 2 748