Search results

  1. 1.
    0584308 - ÚFCH JH 2025 RIV US eng J - Journal Article
    Nemirovich, T. - Young, B. - Březina, K. - Mason, P. E. - Seidel, R. - Stemer, D. - Winter, B. - Jungwirth, P. - Bradforth, S. E. - Schewe, Hanns Christian
    Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction.
    Journal of the American Chemical Society. (2024). ISSN 0002-7863. E-ISSN 1520-5126
    R&D Projects: GA ČR GA24-10982S
    Institutional support: RVO:61388955
    Keywords : generalized gradient approximation * state perturbation-theory * photoelectron-spectroscopy * electronic-structure * vibrational-spectra * raman-spectra * hartree-fock * liquid water * naphthalene * benzene
    OECD category: Physical chemistry
    Impact factor: 15, year: 2022
    Method of publishing: Open access
    Permanent Link: https://hdl.handle.net/11104/0352239
     
     
  2. 2.
    0583973 - ÚFCH JH 2025 RIV US eng J - Journal Article
    Tarach, K. - Sobalska, J. - Held, A. - Dědeček, Jiří - Tabor, Edyta - Góra-Marek, K.
    Oxygen Splitting and Methane Oxidation over Fe-Mordenite: Insight by the Operando 2D COS UV-Vis-NIR-IR Approach.
    Journal of Physical Chemistry C. Roč. 128, č. 9 (2024), s. 3759-3769. ISSN 1932-7447. E-ISSN 1932-7455
    R&D Projects: GA ČR GA22-06737S
    Institutional support: RVO:61388955
    Keywords : hydrogen-atom transfer * active-site * electronic-structure * bond activation * zeolites * identification * catalysts * dioxygen * acid * hydroxylation
    OECD category: Physical chemistry
    Impact factor: 3.7, year: 2022
    Method of publishing: Open access
    Permanent Link: https://hdl.handle.net/11104/0351965
    FileDownloadSizeCommentaryVersionAccess
    0583973.pdf05 MBPublisher’s postprintopen-access
     
     
  3. 3.
    0583072 - FZÚ 2024 RIV US eng J - Journal Article
    Shick, Alexander - Belsch, Eduard - Lichtenstein, A.I.
    Magnetism and electronic structure of a Dy adatom on a MgO(001) substrate.
    Physical Review B. Roč. 108, č. 18 (2023), č. článku L180408. ISSN 2469-9950. E-ISSN 2469-9969
    R&D Projects: GA MŠMT(CZ) EF16_019/0000760
    Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
    Institutional support: RVO:68378271
    Keywords : electronic structure * first-principles calculations * molecular magnets
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.7, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1103/PhysRevB.108.L180408
    Permanent Link: https://hdl.handle.net/11104/0351433
     
     
  4. 4.
    0580138 - FZÚ 2024 RIV GB eng J - Journal Article
    Vavrek, F. - Butsyk, Olena - Kolivoška, V. - Nováková Lachmanová, Š. - Sebechlebská, T. - Šebera, J. - Gasior, J. - Mészáros, G. - Hromadová, M.
    Does the Seebeck coefficient of a single-molecule junction depend on the junction configuration?
    Journal of Materials Chemistry A. Roč. 9, č. 32 (2021), s. 17512-17520. ISSN 2050-7488. E-ISSN 2050-7496
    Institutional support: RVO:68378271
    Keywords : thermoelectric properties * thermopower measurements * electronic structure * charge transport * conductance * length * benzenedithiol
    OECD category: Physical chemistry
    Impact factor: 14.511, year: 2021
    Method of publishing: Limited access
    https://doi.org/10.1039/d1ta05324h
    Permanent Link: https://hdl.handle.net/11104/0348904
     
     
  5. 5.
    0577989 - ÚFM 2024 RIV GB eng J - Journal Article
    Všianská, M. - Friák, Martin - Šob, Mojmír
    A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case.
    Modelling and Simulation in Materials Science and Engineering. Roč. 31, č. 8 (2023), č. článku 085022. ISSN 0965-0393. E-ISSN 1361-651X
    Institutional support: RVO:68081723
    Keywords : electronic structure * intermetallic compounds * generalized-gradient approximation * ground-state crystal structure * metaGGA
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 1.8, year: 2022
    Method of publishing: Limited access
    https://iopscience.iop.org/article/10.1088/1361-651X/ad084c
    Permanent Link: https://hdl.handle.net/11104/0347050
     
     
  6. 6.
    0577710 - FZÚ 2024 RIV US eng J - Journal Article
    Shick, Alexander - Halevy, I. - Tchaplianka, Maxim - Legut, D.
    Itinerant-localized dichotomy in magnetic anisotropic properties of U-based ferromagnets.
    Scientific Reports. Roč. 13, č. 1 (2023), č. článku 2646. ISSN 2045-2322. E-ISSN 2045-2322
    R&D Projects: GA MŠMT(CZ) EF16_019/0000760
    Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:68378271
    Keywords : electronic structure * magnetic anisotropy * uranium * permanent magnets
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 4.6, year: 2022
    Method of publishing: Open access
    Permanent Link: https://hdl.handle.net/11104/0346826
    FileDownloadSizeCommentaryVersionAccess
    0577710.pdf01.7 MBCC LicencePublisher’s postprintopen-access
     
     
  7. 7.
    0576991 - FZÚ 2024 RIV NL eng J - Journal Article
    Novák, Matyáš - Vackář, Jiří - Cimrman, R. - Šipr, Ondřej
    Adaptive Anderson mixing for electronic structure calculations.
    Computer Physics Communications. Roč. 292, Nov (2023), č. článku 108865. ISSN 0010-4655. E-ISSN 1879-2944
    R&D Projects: GA ČR(CZ) GA23-04746S
    Institutional support: RVO:68378271
    Keywords : nonlinear solver * adapted mixing coefficient * Anderson mixing * electronic structure calculations * self-consistent cycle
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 6.2, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.cpc.2023.108865
    Permanent Link: https://hdl.handle.net/11104/0346769
     
     
  8. 8.
    0574593 - FZÚ 2024 RIV GB eng J - Journal Article
    Šmydke, Jan
    Using Koopmans' theorem for constructing basis sets: approaching high Rydberg excited states of lithium with a compact Gaussian basis.
    Physical Chemistry Chemical Physics. Roč. 25, č. 30 (2023), s. 20250-20258. ISSN 1463-9076. E-ISSN 1463-9084
    R&D Projects: GA ČR(CZ) GA20-21179S
    Institutional support: RVO:68378271
    Keywords : Rydberg states * Gaussian basis sets * lithium * Koopmans' theorem * electronic structure
    OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
    Impact factor: 3.3, year: 2022
    Method of publishing: Open access
    Permanent Link: https://hdl.handle.net/11104/0345698
    FileDownloadSizeCommentaryVersionAccess
    0574593.pdf0362.3 KBCC licencePublisher’s postprintopen-access
     
     
  9. 9.
    0574285 - FZÚ 2024 RIV US eng J - Journal Article
    Ahn, Kyo-Hoon - Vít, Jakub - Pashchenko, Mariia - Knížek, Karel
    Iron nitrides substituted with transition metals: DFT study of promising systems for anomalous Nernst effect.
    Physical Review B. Roč. 108, č. 7 (2023), č. článku 075123. ISSN 2469-9950. E-ISSN 2469-9969
    R&D Projects: GA ČR(CZ) GF22-10035K
    Research Infrastructure: e-INFRA CZ II - 90254
    Institutional support: RVO:68378271
    Keywords : spin-orbit coupling * first-principles calculations * electronic structure * density functional calculations
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.7, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1103/PhysRevB.108.075123
    Permanent Link: https://hdl.handle.net/11104/0344629
     
     
  10. 10.
    0574281 - FZÚ 2024 RIV US eng J - Journal Article
    Knížek, Karel - Jirák, Zdeněk
    Magnetic proximity effects at a ferrite―5d-metal interface: GGA+U calculations.
    Physical Review B. Roč. 108, č. 3 (2023), č. článku 035145. ISSN 2469-9950. E-ISSN 2469-9969
    R&D Projects: GA ČR(CZ) GA19-06433S
    Research Infrastructure: e-INFRA CZ II - 90254
    Institutional support: RVO:68378271
    Keywords : ferrimagnets * magnetic coupling * electronic structure
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 3.7, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1103/PhysRevB.108.035145
    Permanent Link: https://hdl.handle.net/11104/0344626
     
     

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