Wait a second...
Nepřihlášený uživatel
You are here: VŠCHT PrahaFCHTÚACH  → Research → Theoretical chemistry
iduzel: 29056
idvazba: 36998
šablona: stranka
čas: 23.9.2017 02:21:35
verze: 3813
branch: trunk
Obnovit | RAW

Theoretical chemistry

Group profile

Computational methods of quantum mechanics and chemical thermodynamics represent powerful and widely used tools for prediction and interpretation of properties and behavior of chemical substances. The main goal of our research is the first-principle calculation of  thermodynamic properties of inorganic materials as well as their application in phase and chemical equilibria modeling and phase diagrams construction.

Research focus

  • Calculation of cohesive energies, enthalpies of formation  and defect energies within DFT approximation
  • Calculation of phonon spectra and heat capacities within harmonic  approximation combined with DFT techniques
  • Calculation of phase and chemical equilibria using total Gibbs energy minimization
  • Theoretical description of heat capacity and other material properties  of non-stoichiometric phases
ořez 215*215px  šířka 215px
Electron denstity and density of states of ThN

Studied materials

  • Transition metal oxides

  • Dilute magnetic semiconductors

  • Nuclear materials

  • Graphene and layered chalcogenides

ořez 215*215px

Phonon spectrum of MgO and BaO

šířka 215px

Phase diagram of BiSrMnO system

šířka 450px

Analysis of valence states U-5f in UO2


David Sedmidubský
PhD students:  J. Mokrý, J. Cajzl
Collaboration: J. Leitner (DME UCT), J. Macháček (Dep.of Ceramics UCT), K. Knížek (IP ASCR)
                          R.J.M. Konings, O.Beneš (JRC-EC  Karlsruhe)



computational cluster 4x Intel Core i7 / 8 Gb RAM / 500 Gb HD, openSUSE 12.2


WIEN2k – DFT program for electron structure calculation of crystalline solids using full potential LAPW / APW+lo technique

VASP - DFT program for electron structure calculation of crystalline solids using pseudopotential technique

Phonon – program for calculation of phonon spectra and related thermodynamic properties of solids
FactSage – integrated data base and Gibbs energy minimizer system for thermodynamic modeling of phase and chemical equilibria of inorganic systems

šířka 450px originál
originál originál

Selected publications

  • D.Sedmidubský, R.J.M.Konings, P.Novák, Calculation of Enthalpies of Formation of Actinide Nitrides, J. Nucl. Mater. 344 (2005) 40-44.
  • D.Sedmidubský, J.Leitner, Calculation of Thermodynamic Properties of AIII Nitrides, J.Cryst.Growth 286 [1] (2006) 66-70.
  • D. Sedmidubský, J. Leitner, O.Beneš, Phase Equilibria Modeling in Bi-Sr-Mn-O System, Calphad 30 [2] (2006) 179-184.
  • D.Sedmidubský, J.Leitner, Z.Sofer, Phase Relations in the Ga-Mn-N System, J.Alloy.Compd. 452 (2008) 105-109.
  • D.Sedmidubský, J.Leitner, P.Svoboda, Z.Sofer, J.Macháček, Heat Capacity and Phonon Spectra of AIIIN - Experiment and Calculation, J.Therm.Anal.Calorim. 95 (2009) 403-407.
  • D.Sedmidubský, R.J.M.Konings, P.Souček, Ab-initio calculations and Phase Diagram Assessments of An-Al Systems (An = U, Np, Pu),J.Nucl.Mater. 397 (2010) 1-7.
  • D.Gryaznov, D.Sedmidubský, E. Heifets, Density functional theory calculations on magnetic properties of actinide compounds, J. Phys. Chem. Chem. Phys. 12 (2010) 12273-12278
  • D. Sedmidubský, V. Jakeš, O. Jankovský, J. Leitner, Z. Sofer, J. Hejtmánek, Phase Equilibria in Ca-Co-O system, J. Sol. St. Chem. 194 (2012) 199-205
  • P.Holba, D.Sedmidubský, Heat capacity equations for nonstoichiometric solids, J. Therm. Anal. Calorim. 113 (2013) 239-245
  • D.Sedmidubský, P.Holba, Material properties of nonstoichiometric solids, J. Therm. Anal. Calorim. 120(2015) 183-188
Updated: 16.9.2016 11:14, Author: D7D

UCT Prague
Technická 5
166 28 Prague 6 – Dejvice
IČO: 60461373 / VAT: CZ60461373

Czech Post certified digital mail code: sp4j9ch

Copyright: UCT Prague 2015
Information provided by the Department of International Relations and the Department of R&D. Technical support by the Computing Centre.
switch to desktop version