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346 (0,087s) •

Project

Photochemical reactions in complex environments Theoretical study (ME08086)

Development of methods of ab initio quntum molecular dynamics and application on biologically or chemically relevant systems....

CF - Fyzikální chemie a teoretická chemie

  • 2008 - 2012
    • •
  • 1 091 tis. Kč
    • •
  • 1 091 tis. Kč
    • •
  • MŠMT
Project

Making ab initio modelling possible for disordered molecular semi-conductive materials (GM23-05476M)

This proposal aims at development of novel ab initio simulation tools for treatment of amorphous and crystalline organic semiconductors. My research background of structural properties and phase transitions. Exploitation of fragment...

Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

  • 2023 - 2027
    • •
  • 24 996 tis. Kč
    • •
  • 24 996 tis. Kč
    • •
  • GA ČR
Project

Application and developments of ab-initio methods for bulk and surface problems (ME 122)

On the base of first principal methods of quantum physics the techniques for microscopic analysis of bulk and surface properties of solids, particularly for analysis of scanning tunelling microscopy images are developed and applied.......

BM - Fyzika pevných látek a magnetismus

  • 1997 - 1999
    • •
  • 125 tis. Kč
    • •
  • 108 tis. Kč
    • •
  • MŠMT
Project

Accurate molecular dynamics of liquids and solvation through machine learning of ab initio interactions (GA21-27987S)

Ab initio molecular dynamics using state-of-the-art electronic structure methods, potentially combined with path integrals to treat nuclear quantum effects techniques. Here we go beyond these limits of purely ab initio<...

Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

  • 2021 - 2024
    • •
  • 6 586 tis. Kč
    • •
  • 6 586 tis. Kč
    • •
  • GA ČR
Project

Efficient methods for ab-initio non-adiabatic molecular dynamics (IAA400400810)

The aim of this project is to develop, assess, and apply efficient methods for ab-initio non-adiabatic molecular dynamics. In particular, we intend to circumvent the explicit calculation of the non-adiabatic couplings, which typical...

CF - Fyzikální chemie a teoretická chemie

  • 2008 - 2011
    • •
  • 3 067 tis. Kč
    • •
  • 3 067 tis. Kč
    • •
  • AV ČR
Project

Ab initio study of spin injection accross ferromagnetic/nonmagnetic interfaces (OC P5.30)

Study of tunelling of spin-polarized electrons in systems with interfaces between magnetic metals and a non-magnetic barrier based on the ab initio theory aimed at explanation of effects of disorder on properties of these structures...

BM - Fyzika pevných látek a magnetismus

  • 2001 - 2002
    • •
  • 2 496 tis. Kč
    • •
  • 620 tis. Kč
    • •
  • MŠMT
Project

Ab Initio calculations of nuclear processes for Big Bang Nucleosynthesis and fusion power (GN25-15746O)

. The primary objective of this project is to provide an accurate ab initio description interaction and design a novel ab initio reaction code.......

Nuclear physics

  • 2025 - 2028
    • •
  • 4 486 tis. Kč
    • •
  • 4 486 tis. Kč
    • •
  • GA ČR
Project

Structure and dynamics of DNA (GA203/97/0029)

The aim of the project is to understand structural flexibility of the DNA molecule and its internal dynamics by combining ab initio quantum chemical calculations will be characterized by ab initio calculations. The...

CF - Fyzikální chemie a teoretická chemie

  • 1997 - 1999
    • •
  • 3 941 tis. Kč
    • •
  • 2 018 tis. Kč
    • •
  • GA ČR
Project

Ab-initio study of surface segregation in random metal alloys (IAA110437)

BM - Fyzika pevných látek a magnetismus

  • 1994 - 1996
    • •
  • 398 tis. Kč
    • •
  • 613 tis. Kč
    • •
  • AV ČR
Project

Interactions of metal cations with nucleic acids and their constituents. Ab initio quantum-chemical study (IAA4040903)

The present project will characterize the interactions of metal cations with nucleic acids using high-level ab initio technique. The energetics of interactions technique and are not available from any currently used experimental tec...

CF - Fyzikální chemie a teoretická chemie

  • 1999 - 2002
    • •
  • 2 282 tis. Kč
    • •
  • 714 tis. Kč
    • •
  • AV ČR
  • 1 - 10 out of 346