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1 524 (0,089s) •

Project

Ab inito study of electrical and mechanical properties of nanosystems. (1K05020)

The goal of the project is a development of theoretical model based on a combination of ab initio electronic sturture calculation based on Density Functional Theory (DFT) and Green's function method allowing realistic description of...

BM - Fyzika pevných látek a magnetismus

  • 2005 - 2007
    • •
  • 1 562 tis. Kč
    • •
  • 928 tis. Kč
    • •
  • MŠMT
Project

Theoretical Study of Photosyntetic Processes in Photosystem II (GA15-12816S)

the photosynthetic reaction will be subsequently calculated by a multiscale method that combines results from MD simulations and ab initio calculations. The method will be verified that involve cytochrome b559 will also be...

BO - Biofyzika

  • 2015 - 2019
    • •
  • 2 007 tis. Kč
    • •
  • 2 007 tis. Kč
    • •
  • GA ČR
Project

Theoretical Description of the Excited states of Covalently and Non-covalently Functionalized Graphenes (GA16-16959S)

calculations will be performed. Models considered for such studies will include largely...

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2019
    • •
  • 3 466 tis. Kč
    • •
  • 2 782 tis. Kč
    • •
  • GA ČR
Project

Redox properties and reactivities of nonheme iron active sites (GJ15-10279Y)

Iron as the most abundant redox-active metal in biology catalyzes many vital processes by performing difficult chemical reactions such as functionalization of aliphatic C-H bonds. In this proposal, we will focus on mononuclear nonheme iron (NHFe) enz...

CF - Fyzikální chemie a teoretická chemie

  • 2015 - 2017
    • •
  • 3 592 tis. Kč
    • •
  • 3 592 tis. Kč
    • •
  • GA ČR
Project

Dynamics of non-radiative inter-atomic decay processes in clusters (GA202/09/0786)

. Attention will be paid also to the improvement of existing ab inito methods for calculation of the inter-atomic decay rates. The developed methods will be applied......

BE - Teoretická fyzika

  • 2009 - 2011
    • •
  • 1 413 tis. Kč
    • •
  • 1 413 tis. Kč
    • •
  • GA ČR
Project

Energetics of sigma-phase formation in transition metals systems (OC P3.90)

To explain energetics of sigma-phase formation in systems based on transition metals using ab initio electronic structure calculations, studies of energy of pure components in sigma-phase structure and in other relevant structures w...

BM - Fyzika pevných látek a magnetismus

  • 1999 - 2001
    • •
  • 1 461 tis. Kč
    • •
  • 675 tis. Kč
    • •
  • MŠMT
Project

Structure and dynamics of DNA (GA203/97/0029)

The aim of the project is to understand structural flexibility of the DNA molecule and its internal dynamics by combining ab initio quantum chemical calculations will be characterized by ab initio calculations. The...

CF - Fyzikální chemie a teoretická chemie

  • 1997 - 1999
    • •
  • 3 941 tis. Kč
    • •
  • 2 018 tis. Kč
    • •
  • GA ČR
Project

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

1. perform extensive ab initio calculations to deeply understand linking hybrid dynamical approaches with on-the-fly ab initio calculations tuned calculations on a selected collision systems, He+/X2 (X = N...

Physical chemistry

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

The theoretical and experimental evaluation of phase diagrams of nanomaterials (LD11024)

and composition. Modified models will be combined with the ab initio calculations of the nanoparticle size on its overall energetics. Thanks to the ab initio calculationsThe aim of the project is to create the met...

BJ - Termodynamika

  • 2011 - 2014
    • •
  • 3 945 tis. Kč
    • •
  • 1 750 tis. Kč
    • •
  • MŠMT
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
  • 1 - 10 out of 1 524