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4 131 (0,138s) •

Project

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

with nucleic acids using high-level ab initio technique. The energetics of interactions technique and are not available from any currently used experimental technique. The ab initio appr...

CF - Fyzikální chemie a teoretická chemie

  • 1999 - 2002
    • •
  • 2 282 tis. Kč
    • •
  • 714 tis. Kč
    • •
  • AV 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

Towards Accurate Computational Spectroscopy Merging Quantum Mechanics with Statistical Techniques (GA20-15825S)

and quantum dynamics with statistical and information techniques. We will explore how to streamline ab initio theoretical methods based on a time dependent approach. We will investigate systematic error in ab

Physical chemistry

  • 2020 - 2022
    • •
  • 6 470 tis. Kč
    • •
  • 6 212 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 within semiempirical MD) to ab-initio MD based on multireference C...

CF - Fyzikální chemie a teoretická chemie

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

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

techniques. Here we go beyond these limits of purely ab initio interactions by creatingAb initio molecular dynamics using state-of-the-art electronic structure methods, potentially combined with path inte...

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

Ab Initio Simulations of X-ray Initiated Photodynamics and Spectroscopy in Water Solutions (GA13-34168S)

Inspired by a rapid development of X-ray solution spectroscopy and emergence of hitherto unobserved phenomena such as Intermolecular Coulomb Decay (ICD), the project focuses on large-scale ab initio simulations of X-ray spectroscop...

CF - Fyzikální chemie a teoretická chemie

  • 2013 - 2017
    • •
  • 7 846 tis. Kč
    • •
  • 7 846 tis. Kč
    • •
  • GA ČR
Project

Dynamics and (Photo)Chemistry of Pollutants at the Ice/Air and Water/Air Interfaces by Experiment and Theory (GA15-12386S)

will be combined, such as various spectroscopy techniques, ab initio quantum-chemical-of-the-art non-adiabatic ab initio molecular dynamics simulations.......

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2017
    • •
  • 10 826 tis. Kč
    • •
  • 10 826 tis. Kč
    • •
  • GA ČR
Project

Modeling of charge transfer with advanced computational methods From biological systems to material science (LH15081)

The proposed project aims to develop ab initio techniques for charge-transfer processes. Our approach will combine efficient ab initio methods, molecular dynamics simulations covering quantum nature of nuc...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2017
    • •
  • 1 219 tis. Kč
    • •
  • 1 219 tis. Kč
    • •
  • MŠMT
Project

Design of novel functional materials, and pathways for their reactive magnetron sputtering, using advanced computer simulations (GA19-14011S)

fields) to (iv) ab-initio calculations of structures and properties of crystallineThe project subject is using advanced simulation techniques to design (i) novel by magnetron sputtering. Number of state-of-the-art simulati...

Coating and films

  • 2019 - 2021
    • •
  • 5 092 tis. Kč
    • •
  • 4 762 tis. Kč
    • •
  • GA ČR
Project

Photochemical mechanisms studied by means of quantum chemistry, quantum dynamics and molecular simulations Method developement and applications (GP203/07/P449)

and application of the ab initio quantum molecular dynamics method. In this approach photochemical reactions will be studied using ab initio quantum dynamics, e.g. light induced theoretical techniques for...

CF - Fyzikální chemie a teoretická chemie

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