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2 948 (0,086s) •

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...

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

Molecular simulations of processes at solid-liquid interfaces (LTAUSA17163)

ab initio calculations, ab initio molecular dynamics, classical molecular of several dozens of atoms (with ab initio methods) to tens of thousands of atoms......

DD - Geochemie

  • 2017 - 2021
    • •
  • 2 927 tis. Kč
    • •
  • 2 927 tis. Kč
    • •
  • MŠMT
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 sp...

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)

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

CF - Fyzikální chemie a teoretická chemie

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

Droplets, ice and aerosols in silico Combining ab initio and classical approaches (GA18-16577S)

of simulations methods. In particular, we plan to adapt the always stable predictor-corrector scheme for efficient ab initio simulations as well as for hybrid quantum chemical......

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

  • 2018 - 2022
    • •
  • 4 725 tis. Kč
    • •
  • 4 068 tis. Kč
    • •
  • GA ČR
Project

Integration of vestibular illusion simulators into ab-initio training (CK02000321)

of such simulators into ab-initio pilot training. The objectives of the project will be achievedThe primary goal of the project is to develop evidence-based methodologies and procedures that would allow the incorporation o...

Aerospace engineering

  • 2021 - 2024
    • •
  • 8 060 tis. Kč
    • •
  • 6 426 tis. Kč
    • •
  • TA ČR
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. simulations of fusion dynamics in reactors as well. Fusion po...

Nuclear physics

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

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

by magnetron sputtering. Number of state-of-the-art simulation techniques will be utilized, ranging from (i) simulations of plasma and plasma-surface interactions through (ii) ab fields) to (iv) ab-initio...

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 is simulated without prior knowledge of the potential energy surface. Different photochemical reactions will be studied using ab...

CF - Fyzikální chemie a teoretická chemie

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

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

to streamline ab initio theoretical methods based on a time dependent approach and probabilities, efficient inclusion of phase into the simulations or reducing dimensionality. We will investigate systematic error in ab...

Physical chemistry

  • 2020 - 2022
    • •
  • 6 470 tis. Kč
    • •
  • 6 212 tis. Kč
    • •
  • GA ČR
  • 1 - 10 out of 2 948