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5 711 (0,109s) •

Project

Study of stability of intermetallic phases based on transition metals by ab initio methods (GP106/03/P002)

based on transition metals. The total energies will be calculated for chosen the mentionedintermetallic phases are instable and in the region of its real existence using the ab initio methods. The energet...

JG - Hutnictví, kovové materiály

  • 2003 - 2005
    • •
  • 750 tis. Kč
    • •
  • 750 tis. Kč
    • •
  • GA ČR
Project

Real-space pseudopotential finite-element method for electronic structure and total energy calculations of non-periodic systems (IAA100100637)

Creating a new method for electronic structure and total-energy calculations-ab-initio features of standard pseudopotential methods. We suppose that the suggested real-space method will significantly exten...

BM - Fyzika pevných látek a magnetismus

  • 2006 - 2009
    • •
  • 3 214 tis. Kč
    • •
  • 3 214 tis. Kč
    • •
  • AV 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 rel...

BM - Fyzika pevných látek a magnetismus

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

The all-electron pseudopotentials and their non-spherical full-core applications to spectroscopy of solids (IAA1010906)

all advantages of pseudopotential approach. We apply the new technique for ab-initio calculations of polarized x-ray emission and absorption bands. at present for structure studies, calculations of phonons, forces...

BM - Fyzika pevných látek a magnetismus

  • 1999 - 2001
    • •
  • 5 701 tis. Kč
    • •
  • 1 456 tis. Kč
    • •
  • AV ČR
Project

Theoretical study of potential and free energy surfaces of DNA base pairs in vacuum and in water phase by means of molecular dynamics simulations (GA203/99/P049)

of the ab initio potential energy surfaces to make the force fields used in molecular knowledge: of the potential energy surface and vibrational dynamics of DNA base pairs at the ab initio level....

CF - Fyzikální chemie a teoretická chemie

  • 1999 - 2001
    • •
  • 710 tis. Kč
    • •
  • 643 tis. Kč
    • •
  • GA ČR
Project

Hydration and solvation of building blocks of biopolymers (IAA400550808)

will be characterized by classical molecular dynamics, mechanics and mainly by the ab initio quantum of complexes using cheaper methods, the most stable structures will be studied at ab initio of interaction e...

CF - Fyzikální chemie a teoretická chemie

  • 2008 - 2012
    • •
  • 2 022 tis. Kč
    • •
  • 2 022 tis. Kč
    • •
  • AV ČR
Project

Structure and dynamics of animo acids (GA203/98/1166)

Potential energy surface of small amino acids will be studied using ab initio quantum chemical methods covering corelation energy. Entropy and free energy will be determined using rigid rotor - harmonic os...

CF - Fyzikální chemie a teoretická chemie

  • 1998 - 2000
    • •
  • 1 880 tis. Kč
    • •
  • 1 234 tis. Kč
    • •
  • GA ČR
Project

Electronic charge densities, core levels and mechanical properties of tetrahedrally bonded materials (IAA100100514)

. will be studied using a new "ansatz" for the calculation of the core-level energies of an element in different solids. Accurate calculations of atomic quantities based on ab properties of solids inview of the fac...

BE - Teoretická fyzika

  • 2005 - 2008
    • •
  • 1 256 tis. Kč
    • •
  • 1 256 tis. Kč
    • •
  • AV ČR
Project

The theoretical and experimental study of the Al-Ge-Mg-Sn systems, application of novel 3rd generation data in CALPHAD-type thermodynamic modelling (GA22-22187S)

, combining the semiempirical CALPHAD method, ab initio calculations and Monte Carlo functions calculated by ab initio method and from phonon spectra. Two thermodynamic databases, using the CALPHA...

Physical chemistry

  • 2022 - 2024
    • •
  • 10 289 tis. Kč
    • •
  • 10 289 tis. Kč
    • •
  • GA ČR
Project

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

approaches. After detailed exploration of potential nad free energy surfaces of complexes at classical level, the most stable and the most populated structures will be studied at ab initio level. Geometries and exact value...

CF - Fyzikální chemie a teoretická chemie

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