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13 536 (0,169s) •

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

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

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 multire...

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)

of hydrogen-bonded solutions on time and length scales not available to ab initio methodsAb initio molecular dynamics using state-of-the-art electronic structure methods, potentially combined wit...

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

Time evolution of conjugated systems in excited states by surface hopping nonadiabatic molecular dynamics (GA19-06860S)

methods with the same spectra calculated by ab initio methods and/or experimental data initio methods. These results help to understand the electronic structure with emphasis on the choice of cor...

Physical chemistry

  • 2019 - 2023
    • •
  • 5 786 tis. Kč
    • •
  • 5 310 tis. Kč
    • •
  • GA ČR
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

Unified Ab-Initio Pseudopotential-FLAPW Method for Calculating Electronic States and Hellman-Feynman Forces (GA202/93/1164)

BM - Fyzika pevných látek a magnetismus

  • 1993 - 1995
    • •
  • 169 tis. Kč
    • •
  • 338 tis. Kč
    • •
  • GA ČR
Project

High Stength - High Temperature Alloys (MEB061104)

on the density functional theory (ab initio) and on the experiments performed by using of the present best methods of the study of crystal structure and phase equilibria.......

BJ - Termodynamika

  • 2011 - 2012
    • •
  • 100 tis. Kč
    • •
  • 100 tis. Kč
    • •
  • MŠMT
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

Structure and thermodynamics of molecular clusters - structural changes in water clusters. (IAA401870702)

employing both empirical and accurate ab initio interaction potentials. Canonical and microcanonical version of Monte Carlo (MC) method will be used to study temperature dependent phase changes in the clusters, quantum eff...

CF - Fyzikální chemie a teoretická chemie

  • 2007 - 2011
    • •
  • 3 547 tis. Kč
    • •
  • 2 747 tis. Kč
    • •
  • AV ČR
  • 1 - 10 out of 13 536