Search results
- 1.0585706 - ÚOCHB 2025 RIV NL eng J - Journal Article
Chaloupecká, Ema - Kurfiřt, Martin - Červenková Šťastná, Lucie - Karban, Jindřich - Dračínský, Martin
Exploring long-range fluorine-carbon J-coupling for conformational analysis of deoxyfluorinated disaccharides: A combined computational and NMR study.
Bioorganic Chemistry. Roč. 147, June (2024), č. článku 107388. ISSN 0045-2068. E-ISSN 1090-2120
R&D Projects: GA ČR(CZ) GA23-05146S
Institutional support: RVO:61388963 ; RVO:67985858
Keywords : saccharides * NMR spectroscopy * conformation * DFT calculations * fluorine
OECD category: Organic chemistry (UCHP-M)
Impact factor: 5.1, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.bioorg.2024.107388
Permanent Link: https://hdl.handle.net/11104/0353409 - 2.0584468 - ÚOCHB 2025 RIV GB eng J - Journal Article
Chaloupecká, Ema - Tyrpekl, V. - Bártová, Kateřina - Nishiyama, Y. - Dračínský, Martin
NMR crystallography of amino acids.
Solid State Nuclear Magnetic Resonance. Roč. 130, April (2024), s. 101921. ISSN 0926-2040. E-ISSN 1527-3326
R&D Projects: GA ČR(CZ) GA22-15374S
Institutional support: RVO:61388963
Keywords : solid-state NMR spectroscopy * DFT calculations * amino acids * polymorphism * disorder
Impact factor: 3.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.ssnmr.2024.101921
Permanent Link: https://hdl.handle.net/11104/0352378 - 3.0583095 - ÚOCHB 2025 RIV US eng J - Journal Article
Štěpánová, Sille - Andris, Erik - Gutten, Ondrej - Buděšínský, Miloš - Dejmek, Milan - Břehová, Petra - Rulíšek, Lubomír - Kašička, Václav
Acidity constants and protonation sites of cyclic dinucleotides determined by capillary electrophoresis, quantum chemical calculations, and NMR spectroscopy.
Electrophoresis. Roč. 45, 7/8 (2024), s. 687-705. ISSN 0173-0835. E-ISSN 1522-2683
R&D Projects: GA ČR(CZ) GA20-03899S; GA ČR(CZ) GA23-05940S
Institutional support: RVO:61388963
Keywords : acidity constant * capillary electrophoresis * cyclic dinucleotides * DFT calculations * NMR spectroscopy
Impact factor: 2.9, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/elps.202300232
Permanent Link: https://hdl.handle.net/11104/0351092 - 4.0576643 - FZÚ 2024 RIV GB eng J - Journal Article
Bui, Duong Thuy - Kubíčková, Lenka - Kuličková, Jarmila - Bouř, Petr - Kessler, Jiří - Řezanka, P. - Kaman, Ondřej
Gold nanoshells with magnetic cores and a urea-based receptor for SERS sensing of fluoride anions: experimental and computational study.
Analyst. Roč. 148, č. 20 (2023), s. 5070-5083. ISSN 0003-2654. E-ISSN 1364-5528
R&D Projects: GA MŠMT(CZ) EF16_019/0000760; GA MŠMT(CZ) LM2018096; GA ČR GA19-02584S; GA ČR(CZ) GA22-04669S
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : gold nanoshells * molecular sensor * surface-enhanced Raman spectroscopy * DFT calculations * ureas * magnetic nanoparticles
OECD category: Nano-materials (production and properties); Physical chemistry (UOCHB-X)
Impact factor: 4.2, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0348058File Download Size Commentary Version Access 0576643.pdf 0 3.9 MB CC licence Publisher’s postprint open-access - 5.0574634 - 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 - 6.0572006 - ÚOCHB 2024 RIV US eng J - Journal Article
Keller, W. - Ballmann, J. - Sárosi, M. B. - Fanfrlík, Jindřich - Hnyk, Drahomír
The Telluraboranes closo-TeB5Cl5 and closo-TeB11Cl11 with Exceptionally Long Body Diagonals: Synthetic and Bonding Motifs for Innovative Octahedral and Icosahedral Geometries.
Angewandte Chemie - International Edition. Roč. 62, č. 24 (2023), č. článku e202219018. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR(CZ) GA19-17156S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : 4c-2e bonding * DFT calculations * polyhedra * solid-state chemistry * telluraboranes
OECD category: Inorganic and nuclear chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 16.6, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/anie.202219018
Permanent Link: https://hdl.handle.net/11104/0342842 - 7.0565066 - ÚOCHB 2023 RIV US eng J - Journal Article
Blahut, Jan - Štoček, Jakub Radek - Šála, Michal - Dračínský, Martin
The hydrogen bond continuum in solid isonicotinic acid.
Journal of Magnetic Resonance. Roč. 345, December (2022), č. článku 107334. ISSN 1090-7807. E-ISSN 1096-0856
R&D Projects: GA ČR(CZ) GA22-15374S
Institutional support: RVO:61388963
Keywords : solid-state NMR spectroscopy * DFT calculations * hydrogen bonding * nuclear quantum effects * isotope labeling
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 2.2, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.jmr.2022.107334
Permanent Link: https://hdl.handle.net/11104/0336613 - 8.0563757 - FZÚ 2023 RIV GB eng J - Journal Article
Murašková, V. - Eigner, Václav - Dušek, Michal - Poplštein, J. - Šturala, J. - Sedmidubský, D.
Formation of dimethoxy bridged dinuclear iron(III) complex of pyridoxal Schiff base with iron-catalyzed oxidative C–N bond cleavage – Structure, magnetic properties, and DFT calculations.
Polyhedron. Roč. 228, Dec (2022), č. článku 116156. ISSN 0277-5387. E-ISSN 1873-3719
Research Infrastructure: e-INFRA CZ - 90140; CzechNanoLab - 90110
Institutional support: RVO:68378271
Keywords : Iron(III) complex * pyridoxal Schiff base * methoxy bridged * crystal structure * magnetic properties * DFT calculations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1016/j.poly.2022.116156
Permanent Link: https://hdl.handle.net/11104/0335567 - 9.0560274 - FZÚ 2023 RIV CH eng J - Journal Article
Černý, M. - Šesták, P. - Všianská, M. - Lejček, Pavel
On agreement of experimental data and calculated results in grain boundary segregation.
Metals. Roč. 12, č. 8 (2022), č. článku 1389. E-ISSN 2075-4701
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : DFT calculations * experimental data * energy * entropy * grain boundaries * machine learning * segregation
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.9, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0333263File Download Size Commentary Version Access 0560274.pdf 1 2 MB CC licence Publisher’s postprint open-access - 10.0558547 - ÚOCHB 2023 RIV GB eng J - Journal Article
Kessete, J. M. - Demissie, T. B. - Chilume, M. - Mohammed, A. M. - Andrushchenko, Valery
Phosphine-borane catalysts for CO2 activation and reduction: a computational study.
Molecular Physics. Roč. 120, č. 12 (2022), č. článku e2087566. ISSN 0026-8976. E-ISSN 1362-3028
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : phosphine-borane * carbon dioxide reduction * frustrated Lewis pairs * metal-free * DFT calculations
OECD category: Physical chemistry
Impact factor: 1.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1080/00268976.2022.2087566
Permanent Link: http://hdl.handle.net/11104/0332185