Search results

  1. 1.
    0581575 - ÚOCHB 2025 RIV GB eng J - Journal Article
    Berešová, Marie - Bufka, Jiří - Šafařík, Martin - Bouř, Petr - Šebestík, Jaroslav
    Conformations and hydration of halopropionic acids studied by molecular dynamics and Raman optical activity.
    Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. Roč. 309, March (2024), č. článku 123852. ISSN 1386-1425. E-ISSN 1873-3557
    R&D Projects: GA ČR(CZ) GA22-04669S
    Research Infrastructure: e-INFRA CZ - 90140
    Institutional support: RVO:61388963
    Keywords : chiral halocompounds * Raman optical activity (ROA) * density functional theory (DFT) * solvation effects
    OECD category: Physical chemistry
    Impact factor: 4.4, year: 2022
    Method of publishing: Limited access
    https://doi.org/10.1016/j.saa.2024.123852
    Permanent Link: https://hdl.handle.net/11104/0349676
     
     
  2. 2.
    0574634 - FZÚ 2024 RIV US eng J - Journal Article
    Sobaszek, M. - Brzhezinskaya, M. - Olejnik, A. - Mortet, V. - Alam, M. - Sawczak, M. - Ficek, M. - Gazda, M. - Weiss, Zdeněk - Bogdanowicz, R.
    Highly occupied surface states at deuterium-grown boron-doped diamond interfaces for efficient photoelectrochemistry.
    Small. Roč. 19, č. 26 (2023), č. článku 2208265. ISSN 1613-6810. E-ISSN 1613-6829
    R&D Projects: GA ČR(CZ) GA20-11140S
    Institutional support: RVO:68378271
    Keywords : core-level spectroscopies * deuterium-based plasma * density functional theory (DFT) calculations * polycrystalline diamonds * Raman spectroscopy
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 13.3, year: 2022
    Method of publishing: Open access
    Permanent Link: https://hdl.handle.net/11104/0347693
    FileDownloadSizeCommentaryVersionAccess
    0574634.pdf03.7 MBCC licencePublisher’s postprintopen-access
     
     
  3. 3.
    0559924 - ÚOCHB 2023 RIV NL eng J - Journal Article
    Najgebauer, P. - Staś, M. - Wrzalik, R. - Broda, M. A. - Wieczorek, P. P. - Andrushchenko, Valery - Kupka, T.
    Muscimol hydration and vibrational spectroscopy - The impact of explicit and implicit water.
    Journal of Molecular Liquids. Roč. 363, October (2022), č. článku 119870. ISSN 0167-7322. E-ISSN 1873-3166
    R&D Projects: GA MŠMT(CZ) EF16_019/0000729
    Institutional support: RVO:61388963
    Keywords : molecular dynamics (MD) * muscimol * density functional theory (DFT) * tautomers * hydrogen bonds * hydration energy
    OECD category: Physical chemistry
    Impact factor: 6, year: 2022
    Method of publishing: Open access
    https://doi.org/10.1016/j.molliq.2022.119870
    Permanent Link: https://hdl.handle.net/11104/0333046
     
     
  4. 4.
    0543235 - FZÚ 2022 RIV US eng J - Journal Article
    Kühne, Irina A. - Gavin, L.C. - Harris, M. - Gildea, B. - Müller-Bunz, H. - Stein, M. - Morgan, G.G.
    Mn(III) complexes with nitro-substituted ligands—Spin states with a twist.
    Journal of Applied Physics. Roč. 129, č. 21 (2021), č. článku 213903. ISSN 0021-8979. E-ISSN 1089-7550
    Institutional support: RVO:68378271
    Keywords : manganese * Schiff base * spin crossover * spin quintet * spin triplet * substituent effect * density functional theory (DFT) calculations
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 2.877, year: 2021
    Method of publishing: Open access
    Permanent Link: http://hdl.handle.net/11104/0320491
    FileDownloadSizeCommentaryVersionAccess
    0543235.pdf22.4 MBCC LicencePublisher’s postprintopen-access
     
     
  5. 5.
    0540887 - ÚOCHB 2022 RIV AT eng J - Journal Article
    Niederhafner, Petr - Šafařík, Martin - Neburková, Jitka - Keiderling, T. A. - Bouř, Petr - Šebestík, Jaroslav
    Monitoring peptide tyrosine nitration by spectroscopic methods.
    Amino Acids. Roč. 53, č. 4 (2021), s. 517-532. ISSN 0939-4451. E-ISSN 1438-2199
    R&D Projects: GA ČR(CZ) GA14-00431S; GA ČR(CZ) GA17-00121S; GA ČR(CZ) GA20-10144S; GA MŠMT(CZ) EF16_019/0000729
    Institutional support: RVO:61388963
    Keywords : nitration * oxidative stress * surface-enhanced Raman spectroscopy (SERS) * vibrational circular dichroism (VCD) * electronic circular dichroism (ECD) * density functional theory (DFT)
    OECD category: Physical chemistry
    Impact factor: 3.789, year: 2021
    Method of publishing: Limited access
    https://doi.org/10.1007/s00726-020-02911-7
    Permanent Link: http://hdl.handle.net/11104/0318490
     
     
  6. 6.
    0499283 - FZÚ 2019 RIV GB eng J - Journal Article
    Ghazisaeed, S. - Majzlan, J. - Plášil, Jakub - Kiefer, B.
    A simple method for the prediction of the orientation of H2O molecules in ionic crystal.
    Journal of Applied Crystallography. Roč. 51, Aug (2018), s. 1116-1124. ISSN 0021-8898. E-ISSN 1600-5767
    Institutional support: RVO:68378271
    Keywords : crystallization water * H2O orientation * torque method * density functional theory (DFT) calculations
    OECD category: Mineralogy
    Impact factor: 2.867, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0291825
     
     
  7. 7.
    0489326 - FZÚ 2019 RIV DE eng J - Journal Article
    Davydova, Marina - Laposa, A. - Smarhak, J. - Kromka, Alexander - Neykova, Neda - Náhlík, J. - Kroutil, J. - Drahokoupil, Jan - Voves, J.
    Gas-sensing behaviour of ZnO/diamond nanostructures.
    Beilstein Journal of Nanotechnology. Roč. 9, Jan (2018), s. 22-29. ISSN 2190-4286. E-ISSN 2190-4286
    R&D Projects: GA ČR(CZ) GP14-06054P
    Institutional support: RVO:68378271
    Keywords : density functional theory (DFT) * gas sensor * interdigital electrodes * nanocrystalline diamond * sensitivity * zinc oxide (ZnO)
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 2.269, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0283768
     
     
  8. 8.
    0476229 - FZÚ 2018 RIV DE eng J - Journal Article
    Chutora, Taras - López, Roso Redondo Jesús R. - De La Torre Cerdeño, Bruno - Švec, Martin - Jelínek, Pavel - Vázquez, Héctor
    Stable Au-C bonds to the substrate for fullerene-based nanostructures.
    Beilstein Journal of Nanotechnology. Roč. 8, č. 1 (2017), s. 1073-1079. ISSN 2190-4286. E-ISSN 2190-4286
    R&D Projects: GA ČR GA15-19672S
    Institutional support: RVO:68378271
    Keywords : Au-C bonds * density functional theory (DFT) * fullerenes * scanning tunneling microscopy (STM) * sputtering
    OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
    Impact factor: 2.968, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0272783
     
     
  9. 9.
    0343297 - ÚVGZ 2011 RIV GB eng J - Journal Article
    Charifi, Z. - Reshak, Ali H - Baaziz, H.
    Phase transition of LaX (X = P, As, Sb and Bi) at high pressure: Theoretical investigation of the structural and electronic properties.
    Solid State Communications. Roč. 148, 3-4 (2008), s. 139-144. ISSN 0038-1098. E-ISSN 1879-2766
    Institutional research plan: CEZ:AV0Z60870520
    Keywords : Metals * Electronic band structure * Density functional theory (DFT)
    Subject RIV: BO - Biophysics
    Impact factor: 1.557, year: 2008
    Permanent Link: http://hdl.handle.net/11104/0185808
     
     


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