Search results
- 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 - 2.0574634 - 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/11104/0347693File Download Size Commentary Version Access 0574634.pdf 0 3.7 MB CC licence Publisher’s postprint open-access - 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 - 4.0543235 - 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/11104/0320491File Download Size Commentary Version Access 0543235.pdf 2 2.4 MB CC Licence Publisher’s postprint open-access - 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 - 6.0499283 - 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 - 7.0489326 - 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 - 8.0476229 - 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 - 9.0343297 - 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