Search results
- 1.0467206 - ÚOCHB 2017 RIV GB eng J - Journal Article
Foroutan-Nejad, C. - Andrushchenko, Valery - Straka, Michal
Dipolar molecules inside C-70: an electric field-driven room-temperature single-molecule switch.
Physical Chemistry Chemical Physics. Roč. 18, č. 48 (2016), s. 32673-32677. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : room-temperature single-molecule switch * electric field * endohedral fullerene * density functional calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.123, year: 2016
http://pubs.rsc.org/en/content/articlepdf/2016/cp/c6cp06986j
Permanent Link: http://hdl.handle.net/11104/0265317 - 2.0462577 - ÚOCHB 2017 RIV US eng J - Journal Article
Kupka, T. - Stachów, M. - Stobinski, L. - Kaminský, Jakub
DFT study of zigzag (n, 0) single-walled carbon nanotubes: C-13 NMR chemical shifts.
Journal of Molecular Graphics & Modelling. Roč. 67, Jun (2016), s. 14-19. ISSN 1093-3263. E-ISSN 1873-4243
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : zigzag SWCNT * cyclacenes * theoretical modeling * DFT * NMR
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.754, year: 2016
Permanent Link: http://hdl.handle.net/11104/0262005 - 3.0461398 - ÚOCHB 2017 RIV CZ cze J - Journal Article
Straka, Michal - Bouř, Petr
Spektroskopický výzkum fullerenů a počítačové simulace.
[Spectroscopic Research of Fullerenes and Computer Simulations.]
Chemické listy. Roč. 110, č. 5 (2016), s. 344-353. ISSN 0009-2770. E-ISSN 1213-7103
R&D Projects: GA ČR(CZ) GA14-03564S; GA ČR GA13-03978S
Institutional support: RVO:61388963
Keywords : fullerenes * nuclear magnetic resonance * magnetic circular dichroism * nuclear spin circular dichroism * density functional theory
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 0.387, year: 2016
http://www.chemicke-listy.cz/docs/full/2016_05_344-353.pdf
Permanent Link: http://hdl.handle.net/11104/0260999 - 4.0459012 - ÚOCHB 2017 RIV NL eng J - Journal Article
Štěpánek, Petr - Straka, Michal - Šebestík, Jaroslav - Bouř, Petr
Magnetic circular dichroism of chlorofullerenes: Experimental and computational study.
Chemical Physics Letters. Roč. 647, Mar (2016), s. 117-121. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : chlorofullerenes * magnetic circular dichroism * density functional theory
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.815, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259212 - 5.0458931 - ÚOCHB 2017 RIV US eng J - Journal Article
Vícha, J. - Marek, R. - Straka, Michal
High-Frequency C-13 and Si-29 NMR Chemical Shifts in Diamagnetic Low-Valence Compounds of TII and Pb-II: Decisive Role of Relativistic Effects.
Inorganic Chemistry. Roč. 55, č. 4 (2016), s. 1770-1781. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : high-frequency NMR chemical shifts * HALA effect * relativistic DFT calculations
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.857, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259142 - 6.0458820 - ÚOCHB 2017 RIV US eng J - Journal Article
Kaminský, Jakub - Jensen, F.
Conformational Interconversions of Amino Acid Derivatives.
Journal of Chemical Theory and Computation. Roč. 12, č. 2 (2016), s. 694-705. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GA13-03978S; GA ČR(CZ) GA14-03564S; GA ČR(CZ) GA16-00270S
Institutional support: RVO:61388963
Keywords : amino acids * force fields * transition states
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.245, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259054 - 7.0452695 - ÚFCH JH 2017 RIV GB eng J - Journal Article
Melcrová, Adéla - Kessler, Jiří - Bouř, Petr - Kaminský, Jakub
Simulation of Raman optical activity of multi-component monosaccharide samples.
Physical Chemistry Chemical Physics. Roč. 18, č. 3 (2016), s. 2130-2142. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA14-03564S; GA ČR GA15-09072S; GA ČR(CZ) GA16-00270S; GA ČR GA13-03978S
Grant - others:GA MŠk(CZ) LM2010005
Institutional support: RVO:61388955 ; RVO:61388963
Keywords : NORMAL-MODE OPTIMIZATION * VIBRATIONAL RAMAN * ACTIVITY SPECTRA
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.123, year: 2016
Permanent Link: http://hdl.handle.net/11104/0256888File Download Size Commentary Version Access 0452695.pdf 0 3.5 MB Publisher’s postprint require - 8.0450027 - ÚOCHB 2016 RIV GB eng J - Journal Article
Vícha, J. - Novotný, J. - Straka, Michal - Repisky, M. - Ruud, K. - Komorovsky, S. - Marek, R.
Structure, solvent, and relativistic effects on the NMR chemical shifts in square-planar transition-metal complexes: assessment of DFT approaches.
Physical Chemistry Chemical Physics. Roč. 17, č. 38 (2015), s. 24944-24955. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : NMR chemical shifts * transition metal complexes * relativistic effects * method calibration
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.449, year: 2015
http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04214c
Permanent Link: http://hdl.handle.net/11104/0251416 - 9.0450025 - ÚOCHB 2016 RIV GB eng J - Journal Article
Foroutan-Nejad, C. - Vícha, J. - Marek, R. - Patzschke, M. - Straka, Michal
Unwilling U-U bonding in U-2@C-80: cage-driven metal-metal bonds in di-uranium fullerenes.
Physical Chemistry Chemical Physics. Roč. 17, č. 37 (2015), s. 24182-24192. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA14-03564S
Institutional support: RVO:61388963
Keywords : actinide-actinide bond * endohedral actinide fullerene * cage-driven bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.449, year: 2015
http://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04280a
Permanent Link: http://hdl.handle.net/11104/0251594 - 10.0443867 - 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