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8 615 (0,168s) •

Project

Application of algebraic methods in quantum mechanical calculations of atomic spectra (GP202/05/P075)

In the suggested project the algebraic methods into the quantum mechanical calculations of the atomic spectra will be introduced and further applied. Recently, the scientific group on KCHFO MFF UK developed an algebraic met...

BE - Teoretická fyzika

  • 2005 - 2007
    • •
  • 831 tis. Kč
    • •
  • 831 tis. Kč
    • •
  • GA ČR
Project

Application of Quantum Information in Cryptology - Quantum Theory of Information (SU19982003011)

Quantum computing is based on the physical quantum-mechanical principle of superposition and coherence which enable the great amount of parallel calculations to be made simultaneously. Quantum physics enab...

BD - Teorie informace

  • 1998 - 2003
    • •
  • 1 290 tis. Kč
    • •
  • 1 030 tis. Kč
    • •
  • MŠMT
Project

New perspectives in magnetic fabric interpretation through 3D microstructural analysis, numerical modelling and quantum mechanical description (GA22-12828S)

of theoretical quantum-mechanical calculations enables to explore the dependence of magneto properties using recent progress in microstructure 3D imaging and quantum-mechanical calculations of ph...

Geology

  • 2022 - 2024
    • •
  • 5 553 tis. Kč
    • •
  • 5 553 tis. Kč
    • •
  • GA ČR
Project

Theoretical Study of the Structure and Reaction Mechanism of Alcohol Dehydrogenase (IAA4055103)

the areas of biochemistry, vioinorganic chemistry, and quantum chemistry. The general calculations and experiments (ab initio calculations, X-ray absorption spectroscopy apply the accurate methods of quantum chemi...

CE - Biochemie

  • 2001 - 2003
    • •
  • 1 665 tis. Kč
    • •
  • 786 tis. Kč
    • •
  • AV ČR
Project

Machine-learning enhanced quantum chemistry for biomolecules in solution (GA25-16109S)

The description of biomolecules using computational chemistry methods also requires the modeling of their native aqueous environment. We have already demonstrated the advantages of using semiempirical quantum-mechanical methods to <...

Physical chemistry

  • 2025 - 2027
    • •
  • 6 549 tis. Kč
    • •
  • 6 126 tis. Kč
    • •
  • GA ČR
Project

Electronic structure and atomic configuration of extended defects in metallic materials (OC P3.10)

Study of the influence of extended defects (e.g. grain boundaries) on mechanical properties of metallic materials. Atomic configurations of defected regions will be simulated using quantum-mechanical calculations o...

BM - Fyzika pevných látek a magnetismus

  • 1998 - 2001
    • •
  • 3 821 tis. Kč
    • •
  • 1 305 tis. Kč
    • •
  • MŠMT
Project

Building a database of benchmark data for parametrization of next-generation semiempirical quantum-mechanical methods (GA19-13905S)

Computational chemistry is used to study increasingly large and complex systems. The need for methods that combine a realistic (it is quantum-mechanical) description in semiempirical quantum-mechanical methods, and...

Physical chemistry

  • 2019 - 2022
    • •
  • 3 615 tis. Kč
    • •
  • 3 198 tis. Kč
    • •
  • GA ČR
Project

Experimental and theoretical study metallocene complexes with biological activity (GA203/09/0460)

from experiments and DFT quantum chemical calculations. Systematic study of these complexes will contribute to the understanding of the mechanism of biologic activityThis project represents the combination of several resea...

CA - Anorganická chemie

  • 2009 - 2009
    • •
  • 790 tis. Kč
    • •
  • 790 tis. Kč
    • •
  • GA ČR
Project

Mechanisms and dynamics of charge transport in biomolecular junctions (GA25-16698S)

fundamental questions related to charge transfer mechanisms in such components tunneling mechanism, which is in drastic contrast to conventional electron hopping controversial, challenging our knowledge and understanding of qua...

Biophysics

  • 2025 - 2027
    • •
  • 5 344 tis. Kč
    • •
  • 5 344 tis. Kč
    • •
  • GA ČR
Project

A European Laboratory for Multireference Quantum Chemical Methods (OC D23.001)

Development of multireference quantum chemical methods for accurate calculations of polyatomic molecules, their spectroscopic properties and chemical reactivity......

CF - Fyzikální chemie a teoretická chemie

  • 2001 - 2005
    • •
  • 2 155 tis. Kč
    • •
  • 2 155 tis. Kč
    • •
  • MŠMT
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