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1 922 (0,087s) •

Project

Quantum chemistry on quantum computers (GA203/08/0626)

The aim of this project is to develop methods for theoretical chemistry calculations on quantum computers. The exact solution of Schroedinger equation for a molecule within a finite basis set, i.e. full CI, has on a classical comput...

CF - Fyzikální chemie a teoretická chemie

  • 2008 - 2012
    • •
  • 1 896 tis. Kč
    • •
  • 1 896 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)

mechanisms. Methods of quantum chemistry, quantum dynamics and statistical mechanics combination of quantum chemistry and molecular dynamics. The nuclear quantum dynamics and application of the a...

CF - Fyzikální chemie a teoretická chemie

  • 2007 - 2009
    • •
  • 675 tis. Kč
    • •
  • 675 tis. Kč
    • •
  • GA ČR
Project

Multiscale chemical simulations on noisy quantum computers (GA25-18486S)

Quantum computers represent one of the biggest technological promises-lying) electronic states of molecules, which is the fundamental task of quantum chemistry, is one such problem. In spite of the fact that present-day and...

Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)

  • 2025 - 2027
    • •
  • 6 840 tis. Kč
    • •
  • 6 840 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 apply the accurate methods of quantum chemistry to study a very important enzymatic of the project will be another maj...

CE - Biochemie

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

International Academy of Quantum Molecular Science (IAQMS) (LA10009)

Agenda of the International Academy of Quantum Molecular Science (IAQMS) on its regular annual meetings in Menton, France or at the site of the International Congress of Quantum Chemistry which is held every three years. De...

CF - Fyzikální chemie a teoretická chemie

  • 2010 - 2012
    • •
  • 90 tis. Kč
    • •
  • 90 tis. Kč
    • •
  • MŠMT
Project

Massively parallel tensor network methods for strongly correlated quantum chemistry (GJ18-18940Y)

for computations of challenging problems in quantum chemistry where strong electron correlationIn this project we would like to develop a massively parallel implementation of the quantum chemical density matrix renormaliza...

Physical chemistry

  • 2018 - 2022
    • •
  • 6 638 tis. Kč
    • •
  • 5 830 tis. Kč
    • •
  • GA 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 c...

Physical chemistry

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

Theoretical and experimental research of lementar process dynamics (ME 561)

quantum chemistry; energetical data...

CF - Fyzikální chemie a teoretická chemie

  • 2002 - 2004
    • •
  • 1 436 tis. Kč
    • •
  • 417 tis. Kč
    • •
  • MŠMT
Project

Multi-scale modeling of structure, dynamics and folding of DNA. (GA16-13721S)

approaches, including quantum chemistry, hybrid quantum-classical methods, classical of methods and hardware. The project emphasizes synergy between quantum chemical conformational variability, and development of ...

CF - Fyzikální chemie a teoretická chemie

  • 2016 - 2018
    • •
  • 4 284 tis. Kč
    • •
  • 3 921 tis. Kč
    • •
  • GA ČR
Project

Quantum chemical interpretation and prediction of spectral characteristics of heavy transition metal complexes (LD11086)

The main aim of this project is a development of reliable computational methodology for calculation of UV-vis, IR absorption, emission a EPR spectroscopy and interpretation of experimental characteristics obtained for heavy transition metal complexes...

CF - Fyzikální chemie a teoretická chemie

  • 2011 - 2014
    • •
  • 1 750 tis. Kč
    • •
  • 1 750 tis. Kč
    • •
  • MŠMT
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