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5 415 (0,082s) •

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
Project

Use of the Lippmann-Schwinger Equation in Quantum Chemical Calculation as a Possible More Effective Alternative to MB RSPT and CC Methods (GA203/93/0043)

CF - Fyzikální chemie a teoretická chemie

  • 1993 - 1995
    • •
  • 39 tis. Kč
    • •
  • 78 tis. Kč
    • •
  • GA ČR
Project

Reliable calculations and predictions of NMR chemical shifts for the structural characterization of phosphorylated intrinsically disordered proteins (GJ19-14886Y)

computations combining molecular dynamics and quantum-chemical calculations to obtain 1H, 13C, 15N and 31P chemical shifts. In addition, we will design an efficient and implement a set of approaches for the reliab...

Physical chemistry

  • 2019 - 2022
    • •
  • 5 250 tis. Kč
    • •
  • 5 250 tis. Kč
    • •
  • GA ČR
Project

Development of new quantum chemical methods for accurate calculations of properties of small molecules (OC D3.40)

CF - Fyzikální chemie a teoretická chemie

  • 1995 - 1996
    • •
  • 0 tis. Kč
    • •
  • 455 tis. Kč
    • •
  • MŠMT
Project

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

from experiments and DFT quantum chemical calculations. Systematic studyThis project represents the combination of several research areas: advanced organometallic synthesis, spectroscopic analysis, quantum chemist...

CA - Anorganická chemie

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

Fundamental Principles of Protein Folding and Protein-Ligand Interactions Revealed by High-Level Quantum Chemical Calculations (GA20-08772S)

-scale quantum chemical calculations together with extracting and manipulating residues which may shed light on the physico-chemical principles of protein evolution......

Physical chemistry

  • 2020 - 2022
    • •
  • 8 433 tis. Kč
    • •
  • 6 555 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 ...

CF - Fyzikální chemie a teoretická chemie

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

Intermolecular interactions studied by NMR spectroscopy and advanced quantum-chemical calculations (GA18-11851S)

as the model compounds. The experimental data will be complemented with quantum-chemical calculations based on path-integral molecular dynamics simulations that involve nuclear quantum effects, such as tunnelling ...

Physical chemistry

  • 2018 - 2020
    • •
  • 5 244 tis. Kč
    • •
  • 4 707 tis. Kč
    • •
  • GA ČR
Project

Center for biomolecules and complex molecular systems (LC512)

combining quantum chemical and molecular dynamics calculations with experimental techniques, such as chemical synthesis and various spectroscopies. A novel emphasis will be placed on direct contact between cal...

CF - Fyzikální chemie a teoretická chemie

  • 2005 - 2011
    • •
  • 131 321 tis. Kč
    • •
  • 92 018 tis. Kč
    • •
  • MŠMT
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
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