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378 (0,083s) •

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

Study of the dynamics of active sites of crystalline nanoporous alumosilicates employing molecular modeling (GA203/09/1627)

Goal of the project is to develop using molecular modeling supported by FTIR experiments credible descriptions of cationic centers in the nanoporous aluminosilicate catalysts and use the acquired knowledge hotspots in studies of catalytic reactions o...

CF - Fyzikální chemie a teoretická chemie

  • 2009 - 2011
    • •
  • 5 738 tis. Kč
    • •
  • 5 738 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, a novel...

CF - Fyzikální chemie a teoretická chemie

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

Bridging the gap between experimental and theoretical characterization of metal-ion exchanged zeolites (GA203/06/0324)

accompanied by the state-of-art modeling of the same systems. A combined QM/MM and periodic DFT models will be usedin order to respect the framework topology and......

CF - Fyzikální chemie a teoretická chemie

  • 2006 - 2008
    • •
  • 2 733 tis. Kč
    • •
  • 2 733 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

Active sites in zeolite catalysts. DFT and multi-spectroscopic analysis (GA15-14007S)

of the catalytically active transition metal species accommodated in the active sites. Periodic DFT...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2019
    • •
  • 6 869 tis. Kč
    • •
  • 6 869 tis. Kč
    • •
  • GA ČR
Project

International mobility MSCA-IF II IOP (EF18_070/0010126)

The project aims to support the development of international cooperation in science and research. The aim of the project is to transfer experience gained abroad to the FZU through the involvement of high-quality foreign researchers to research teams....

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

  • 2018 - 2021
    • •
  • 3 442 tis. Kč
    • •
  • 3 442 tis. Kč
    • •
  • MŠMT
Project

Electron density distribution in polycyclic aromatic compounds through experiments; liquid state vs. solid state (GA15-12719S)

of DFT calculations. Furthermore, suitable single crystals will be selected compared to DFT results. Final analysis of the liquid state (NMR) and vacuum (DFT) data......

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2019
    • •
  • 8 697 tis. Kč
    • •
  • 8 697 tis. Kč
    • •
  • GA ČR
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, etc.) s...

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
  • 1 - 10 out of 378