Search results
- 1.0571079 - ÚOCHB 2024 RIV GB eng J - Journal Article
Vícha, Jan - Vaara, J. - Straka, Michal
The essential role of symmetry in understanding 3He chemical shifts in endohedral helium fullerenes.
Physical Chemistry Chemical Physics. Roč. 25, č. 15 (2023), s. 10620-10627. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA21-17806S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : nuclear magnetic resonance * ring currents * NMR
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D3CP00256J
Permanent Link: https://hdl.handle.net/11104/0342382 - 2.0477873 - ÚOCHB 2018 RIV GB eng J - Journal Article
Roukala, J. - Straka, Michal - Taubert, S. - Vaara, J. - Lantto, P.
Ratcheting rotation or speedy spinning: EPR and dynamics of Sc3C2@C80.
Chemical Communications. Roč. 53, č. 64 (2017), s. 8992-8995. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR(CZ) GA17-07091S
Institutional support: RVO:61388963
Keywords : endohedral metallofullerene * contrast agents * Sc3@C82
OECD category: Physical chemistry
Impact factor: 6.290, year: 2017
Permanent Link: http://hdl.handle.net/11104/0274094 - 3.0475348 - ÚOCHB 2018 RIV GB eng J - Journal Article
Štěpánek, Petr - Coriani, S. - Sundholm, D. - Ovchinnikov, V. A. - Vaara, J.
Relation between molecular electronic structure and nuclear spin-induced circular dichroism.
Scientific Reports. Roč. 7, Apr 24 (2017), č. článku 46617. ISSN 2045-2322. E-ISSN 2045-2322
R&D Projects: GA ČR GA13-03978S
Institutional support: RVO:61388963
Keywords : induced optical rotation * NMR spectroscopy * magnetic field
OECD category: Physical chemistry
Impact factor: 4.122, year: 2017
https://www.nature.com/articles/srep46617
Permanent Link: http://hdl.handle.net/11104/0272172 - 4.0443867 - ÚOCHB 2016 RIV GB eng J - Journal Article
Karjalainen, J. - Vaara, J. - Straka, Michal - Lantto, P.
Xenon NMR of liquid crystals confined to cylindrical nanocavities: a simulation study.
Physical Chemistry Chemical Physics. Roč. 17, č. 11 (2015), s. 7158-7171. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : 129Xe NMR * liquid crystals * cylindrical cavities * phase transitions * Monte-Carlo simulations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.449, year: 2015
Permanent Link: http://hdl.handle.net/11104/0246564 - 5.0435561 - ÚOCHB 2015 RIV GB eng J - Journal Article
Straka, Michal - Štěpánek, Petr - Coriani, S. - Vaara, J.
Nuclear spin circular dichroism in fullerenes: a computational study.
Chemical Communications. Roč. 50, č. 96 (2014), s. 15228-15231. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR(CZ) GA14-03564S
Grant - others:GA MŠk(CZ) ED3.2.00/08.0144
Institutional support: RVO:61388963
Keywords : nuclear spin circular dichroism * fullerenes * C60 * C70 * density functional calculations * magnetic circular dichroism
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 6.834, year: 2014
Permanent Link: http://hdl.handle.net/11104/0239677 - 6.0392513 - ÚOCHB 2014 RIV US eng J - Journal Article
Přecechtělová, J. - Munzarová, M. L. - Vaara, J. - Novotný, J. - Dračínský, Martin - Sklenář, V.
Toward Reproducing Sequence Trends in Phosphorus Chemical Shifts for Nucleic Acids by MD/DFT Calculations.
Journal of Chemical Theory and Computation. Roč. 9, č. 3 (2013), s. 1641-1656. ISSN 1549-9618. E-ISSN 1549-9626
Grant - others:GA MŠk(CZ) LM2010005; GA MŠk(CZ) LC06030
Program: LC
Institutional support: RVO:61388963
Keywords : density-funtional calculations * molecular-dynamics simulations * phosphate group * B-DNA
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.310, year: 2013
Permanent Link: http://hdl.handle.net/11104/0221362 - 7.0380857 - ÚOCHB 2013 RIV GB eng J - Journal Article
Lantto, P. - Standara, Stanislav - Riedel, S. - Vaara, J. - Straka, Michal
Exploring new Xe-129 chemical shift ranges in HXeY compounds: hydrogen more relativistic than xenon.
Physical Chemistry Chemical Physics. Roč. 14, č. 31 (2012), s. 10944-10952. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA203/09/2037
Grant - others:GA MŠk(CZ) LM2010005; 7th European Framework Program(XE) 230955; CEITEC(XE) CZ.1.05/1.1.00/02.0068
Institutional research plan: CEZ:AV0Z40550506
Keywords : 129Xe NMR * novel Xe compounds * relativistic effects * rare-gas * ab-initio * NMR properties
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.829, year: 2012
Permanent Link: http://hdl.handle.net/11104/0211465 - 8.0357024 - ÚACH 2011 RIV GB eng J - Journal Article
Pennanen, T. O. - Macháček, Jan - Taubert, S. - Vaara, J. - Hnyk, Drahomír
Ferrocene-like iron bis(dicarbollide), [3-Fe-III-(1,2-C2B9H11)(2)](-). The first experimental and theoretical refinement of a paramagnetic B-11 NMR spectrum.
Physical Chemistry Chemical Physics. Roč. 12, č. 26 (2010), s. 7018-7025. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA MŠMT LC523; GA ČR GAP208/10/2269
Institutional research plan: CEZ:AV0Z40320502
Keywords : transition-metal-complexes * boron hydride derivatives * correlation-energy
Subject RIV: CA - Inorganic Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0195396 - 9.0343959 - ÚOCHB 2011 RIV GB eng J - Journal Article
Standara, Stanislav - Maliňáková, K. - Marek, R. - Marek, J. - Hocek, Michal - Vaara, J. - Straka, Michal
Understanding the NMR chemical shifts for 6-halopurines: role of structure, solvent and relativistic effects.
Physical Chemistry Chemical Physics. Roč. 12, č. 19 (2010), s. 5126-5139. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR GA203/09/2037
Grant - others:7th European Framework Program(XE) 230955; GA MŠk(CZ) LC06030
Program: LC
Institutional research plan: CEZ:AV0Z40550506
Keywords : halopurines * NMR shifts * relativistic effects
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.454, year: 2010
Permanent Link: http://hdl.handle.net/11104/0186311 - 10.0329859 - ÚOCHB 2010 RIV US eng J - Journal Article
Hyvärinen, M. - Vaara, J. - Goldammer, A. - Kutzky, B. - Hegetschweiler, K. - Kaupp, M. - Straka, Michal
Characteristic spin - orbit induced 1H(CH2) chemical shifts upon deprotonation of group 9 polyamine aqua and alcohol complexes.
Journal of the American Chemical Society. Roč. 131, č. 33 (2009), s. 11909-11918. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR GA203/09/2037; GA ČR GA202/07/0732; GA AV ČR IAA400550701; GA AV ČR IAA400550705
Institutional research plan: CEZ:AV0Z40550506
Keywords : relativistic effects * 1H NMR * theoretical calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 8.580, year: 2009
Permanent Link: http://hdl.handle.net/11104/0175776