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7 569 (0,085s) •

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

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 d...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2017
    • •
  • 10 826 tis. Kč
    • •
  • 10 826 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 coupli...

CF - Fyzikální chemie a teoretická chemie

  • 2008 - 2011
    • •
  • 3 067 tis. Kč
    • •
  • 3 067 tis. Kč
    • •
  • AV 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 (classical <...

DD - Geochemie

  • 2017 - 2021
    • •
  • 2 927 tis. Kč
    • •
  • 2 927 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 techniques. Here we go beyond these limits of purely ab initio interactions by creating of hydrogen-bonded solutions on tim...

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

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 combinat...

CF - Fyzikální chemie a teoretická chemie

  • 2007 - 2009
    • •
  • 675 tis. Kč
    • •
  • 675 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 with emphasis on the choice of correct active spaces for ab initio and semiempirical methods be coupled with many ab ...

Physical chemistry

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

Theoretical study of potential and free energy surfaces of DNA base pairs in vacuum and in water phase by means of molecular dynamics simulations (GA203/99/P049)

of the ab initio potential energy surfaces to make the force fields used in molecular at the ab initio level. This knowledge represents a very useful information, which creates a basis of our understandin...

CF - Fyzikální chemie a teoretická chemie

  • 1999 - 2001
    • •
  • 710 tis. Kč
    • •
  • 643 tis. Kč
    • •
  • GA ČR
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 approach thus represents an ind...

CF - Fyzikální chemie a teoretická chemie

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

Theoretical and spectroscopic studies of nucleic acid self-assemblies (GAP208/10/0559)

) will be used. The measurements will be supported by molecular dynamics simulations combined with ab initio computations of nucleic acid properties. Standard coupled oscillator theory will be extended and combined...

CF - Fyzikální chemie a teoretická chemie

  • 2010 - 2012
    • •
  • 2 437 tis. Kč
    • •
  • 2 437 tis. Kč
    • •
  • GA ČR
  • 1 - 10 out of 7 569