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Central Database of Staff

  1. ADC Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations / Lukáš Konečný ... [et al.]
    In: Journal of Chemical Physics. - Roč. 151, č. 19 (2019), s. [1-14], Art. No. 194112
  2. ADC Dinuclear fluoro-peroxovanadium(V) complexes with symmetric and asymmetric peroxo bridges: syntheses, structures and DFT studies / Jana Chrappová ... [et al.]
    In: Dalton Transactions. - Iss. 3 (2009), s. 465-473
  3. ADC Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework / Michal Repiský... [et al.]
    In: Chemical Physics Letters. - Vol. 488, No. 1-3 (2010), s. 94-97
  4. ADC Effects of finite size nuclei in relativistic four-component calculations of hyperfine structure / Elena Malkin... [et al.]
    In: Journal of Chemical Physics. - Vol. 134, No. 4 (2011), Art. No. 044111, s. 1-8
  5. ADC Relativistic Four-Component DFT Calculations of (1)H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham-Stephens Model / Peter Hrobárik ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 115, No. 22 (2011), s. 5654-5659
  6. ADC Implementation of the Diagonalization-Free Algorithm in the Self-Consistent Field Procedure within the Four-Component Relativistic Scheme / Marcela Hrdá ... [et al.]
    In: Journal of Computational Chemistry. - Vol. 35, No. 23 (2014), s. 1725-1737
  7. ADC Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation / Michal Repiský ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 11, No. 3 (2015), s. 980-991
  8. ADC X-ray absorption resonances near L-2,L-3-edges from real-time propagation of the Dirac-Kohn-Sham density matrix / Marius Kadek ... [et al.]
    In: Physical Chemistry Chemical Physics. - Vol. 17, No. 35 (2015), s. 22566-22570
  9. ADC Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation: Application to the Calculation of Nonlinear Optical Properties / Lukáš Konečný ... [et al.]
    In: Journal of Chemical Theory and Computation. - Vol. 12, No. 12 (2016), s. 5823-5833
  10. ADC Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects / Sebastian Gohr ... [et al.]
    In: Journal of Physical Chemistry A. - Vol. 119, No. 51 (2015), s. 12892-12905
  11. ADC Assessment of higher-order spin-orbit effects on electronic g-tensors of d (1) transition-metal complexes by relativistic two- and four-component methods / Peter Hrobárik ... [et al.]
    In: Theoretical Chemistry Accounts. - Vol. 129, No. 3-5 (2011), s. 715-725
  12. ADC Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts / Roberto Di Remigio ... [et al.]
    In: Molecular Physics. - Roč. 115, č. 1-2 (2017), s. 214-227
  13. ADC Resolution-of-identity accelerated relativistic two- and four-component electron dynamics approach to chiroptical spectroscopies / Lukáš Konečný ... [et al.]
    In: Journal of Chemical Physics. - Roč. 149, č. 20 (2018), s. [1-9], Art. No. 204104