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10 929 (0,166s) •

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-adi...

CF - Fyzikální chemie a teoretická chemie

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

Excited state molecular dynamics with non-adiabatic and spin-orbit effects assisted by machine learning (GA23-06364S)

Molecular dynamics in excited states including the non-adiabatic and spin-orbit to speed up the molecular dynamics in the ground state, and some progress was done also on the ML of excited states ...

Physical chemistry

  • 2023 - 2025
    • •
  • 7 373 tis. Kč
    • •
  • 7 373 tis. Kč
    • •
  • GA ČR
Project

Ab initio molecular dynamics with non-adiabatic and spin-orbit effects applied to time-dependent fluorescence (GAP208/12/0559)

The aim of this project is to develop, assess, and apply molecular dynamics (MD spectra. For this purpose we plan to approximately include non-adiabatic and spin studied non-adiabatic effects in a...

CF - Fyzikální chemie a teoretická chemie

  • 2012 - 2017
    • •
  • 8 872 tis. Kč
    • •
  • 8 872 tis. Kč
    • •
  • GA ČR
Project

Formation of covalent molecular complexes on surfaces driven by light induced chemical reactions (GA18-09914S)

density functional theory calculations, AFM/STM simulations and non-adiabatic molecular dynamics. This combination will allow us the detailed understandingThe aim of this project is to explore novel possibilities ...

Physical chemistry

  • 2018 - 2020
    • •
  • 11 952 tis. Kč
    • •
  • 11 316 tis. Kč
    • •
  • GA ČR
Project

Density and Statistical Properties of Molecular Levels (IAA400550511)

of the adiabatic separation techniques amended by approximate accounting for the non-adiabaticThe objective is a physically correct description of the statistical properties of the bound ro-vibrational molecular s...

CF - Fyzikální chemie a teoretická chemie

  • 2005 - 2009
    • •
  • 1 133 tis. Kč
    • •
  • 1 133 tis. Kč
    • •
  • AV ČR
Project

Theory of electron transport in complex nanosystems (GA202/09/0545)

dependent Kohn-Sham) and nuclei (quantum molecular dynamics) evolve in time during theoretical techniques to challenge the complex problem of non-adiabatic electron transfer-activated molecules, switching of photo...

BM - Fyzika pevných látek a magnetismus

  • 2009 - 2011
    • •
  • 1 388 tis. Kč
    • •
  • 1 388 tis. Kč
    • •
  • GA ČR
Project

Vibrational non-harmonicity and quantum effects in molecular dynamics. Constructing pair-potentials using the homotopic shape deformation (morphing). (GAP208/11/0436)

The objective is a physically correct quantum mechanical description of the non-harmonic vibrational dynamics of a complex molecular system and exploration of its role in large molecular (conformational) reorganisa...

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2014
    • •
  • 1 160 tis. Kč
    • •
  • 1 160 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. calculations, and molecular dynamics simulations using both classical and path-integralThe project focuses on molecular...

CF - Fyzikální chemie a teoretická chemie

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

Modeling of interactions of cold rare-gas plasmas with ambient air (8J18FR031)

and transitions between them 2. create a suite of codes for non-adiabatic dynamics simulations linking hybrid dynamical approaches with on-the-fly ab initio calculations tuned within goal (1) 3. using the codes cr...

Physical chemistry

  • 2018 - 2019
    • •
  • 108 tis. Kč
    • •
  • 108 tis. Kč
    • •
  • MŠMT
Project

Formation of droplets in rapid expansions Between unary, binary, and heterogeneous paths. (GA22-28869S)

systems will be simulated by molecular dynamics both with traditional pairwiseRapid adiabatic expansion accompanied by formation of mist occurs in various areas of technology, such as steam turbines or compressed gas syste...

Thermodynamics

  • 2022 - 2024
    • •
  • 8 375 tis. Kč
    • •
  • 8 135 tis. Kč
    • •
  • GA ČR
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