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7 652 (0,097s) •

Projekt

Study of isotopic exchange of hydrogen in the position 5 of pyrimidine derivatives and synthesis of pyrimidines with biological activity labeled with tritium. (KJB400550903)

comparison of these pH dependencies and ab initio calculations. will be also prepared and pH dependencies of chemical shifts of H, N and C atoms......

CC - Organická chemie

  • 2009 - 2011
    • •
  • 910 tis. Kč
    • •
  • 910 tis. Kč
    • •
  • AV ČR
Projekt

Solvent effects in non-aqueous biocatalysis (GJ17-01982Y)

on elucidating the dependence of enantioselectivity on the composition of a mixed solvent for transesterification catalyzed by Candida antarctica lipase B which will be investigated by ab initio calculations

CF - Fyzikální chemie a teoretická chemie

  • 2017 - 2021
    • •
  • 4 111 tis. Kč
    • •
  • 4 111 tis. Kč
    • •
  • GA ČR
Projekt

Ab-initio pseudopotentials of interacting atoms (IAA1010608)

The idea of ab-initio chemical-bond-based pseudopotentials developed recently, without the intermediate step of constructing l-dependent semilocal agreement with all-electron calculations will be achieved....

BM - Fyzika pevných látek a magnetismus

  • 1996 - 1998
    • •
  • 1 248 tis. Kč
    • •
  • 413 tis. Kč
    • •
  • AV ČR
Projekt

Development of methods for configuration determination at chiral sulfur, nitrogen or phosphorus atom using NMR spectroscopy and ab initio calculations (GA203/09/1919)

).The combination of NMR experiments in solution and in solid state with quantum chemical calculations (geometry optimization, calculation of NMR chemical shifts and spin-spin anisotropy of S-O, N-O and P=...

CC - Organická chemie

  • 2009 - 2011
    • •
  • 1 717 tis. Kč
    • •
  • 1 717 tis. Kč
    • •
  • GA ČR
Projekt

Influence of the Enviroment on the Stability and Geometry of DNA Building Blocks (KJB400550518)

by classical molecular dynamics, mechanics and the highest quality quantum chemical at classical level, the most stable and the most populated structures will be studied at ab initio level. Geometries and exact values of i...

CF - Fyzikální chemie a teoretická chemie

  • 2005 - 2007
    • •
  • 785 tis. Kč
    • •
  • 785 tis. Kč
    • •
  • AV ČR
Projekt

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
Projekt

Efficient methods for ab-initio non-adiabatic molecular dynamics (IAA400400810)

for ab-initio non-adiabatic molecular dynamics. In particular, we intend to circumvent the explicit calculation of the non-adiabatic couplings, which typically within semiempirical MD) to ab-initio MD bas...

CF - Fyzikální chemie a teoretická chemie

  • 2008 - 2011
    • •
  • 3 067 tis. Kč
    • •
  • 3 067 tis. Kč
    • •
  • AV ČR
Projekt

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
Projekt

Correlation between structural properties and characteristics of core electronic states of atoms realted to tehir local chemical environment (IAA1010317)

By means of ab-initio methods we will apply new techniques, based on the all-electron pseudopotential method, to calculate core-state properties of atoms of a particular element in non-equivalent position and in different c...

BM - Fyzika pevných látek a magnetismus

  • 2003 - 2005
    • •
  • 2 985 tis. Kč
    • •
  • 1 545 tis. Kč
    • •
  • AV ČR
Projekt

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...

CF - Fyzikální chemie a teoretická chemie

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