Search results
- 1.0532361 - ÚOCHB 2021 RIV US eng J - Journal Article
Jaroš, Adam - Foroutan-Nejad, C. - Straka, Michal
From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes.
Inorganic Chemistry. Roč. 59, č. 17 (2020), s. 12608-12615. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : basis sets * electronic structure * energy
OECD category: Inorganic and nuclear chemistry
Impact factor: 5.165, year: 2020
Method of publishing: Limited access
https://doi.org/10.1021/acs.inorgchem.0c01713
Permanent Link: http://hdl.handle.net/11104/0310861 - 2.0520875 - ÚOCHB 2020 RIV US eng J - Journal Article
Jaroš, Adam - Bonab, E. F. - Straka, Michal - Foroutan-Nejad, C.
Fullerene-Based Switching Molecular Diodes Controlled by Oriented External Electric Fields.
Journal of the American Chemical Society. Roč. 141, č. 50 (2019), s. 19644-19654. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GA17-07091S
Institutional support: RVO:61388963
Keywords : basis sets * electronics * junctions
OECD category: Physical chemistry
Impact factor: 14.612, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/jacs.9b07215
Permanent Link: http://hdl.handle.net/11104/0305631 - 3.0504311 - ÚOCHB 2020 RIV GB eng J - Journal Article
Vícha, J. - Foroutan-Nejad, C. - Straka, Michal
1H NMR is not a proof of hydrogen bonds in transition metal complexes.
Nature Communications. Roč. 10, Apr 9 (2019), č. článku 1643. E-ISSN 2041-1723
R&D Projects: GA ČR(CZ) GA17-07091S
Institutional support: RVO:61388963
Keywords : agostic interactions * NMR * electron
OECD category: Physical chemistry
Impact factor: 12.121, year: 2019
Method of publishing: Open access
https://www.nature.com/articles/s41467-019-09625-9
Permanent Link: http://hdl.handle.net/11104/0295974 - 4.0495279 - ÚOCHB 2019 RIV DE eng J - Journal Article
Foroutan-Nejad, C. - Straka, Michal - Fernandez, I. - Frenking, G.
Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal.
Angewandte Chemie - International Edition. Roč. 57, č. 42 (2018), s. 13931-13934. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR(CZ) GA17-07091S
Institutional support: RVO:61388963
Keywords : bonding analysis * DFT calculations * endohedral fullerenes * fluorine * molecular crystals
OECD category: Physical chemistry
Impact factor: 12.257, year: 2018
Permanent Link: http://hdl.handle.net/11104/0288877 - 5.0489832 - ÚOCHB 2019 RIV DE eng J - Journal Article
Jaroš, Adam - Badri, Z. - Bora, P. L. - Bonab, E. F. - Marek, R. - Straka, Michal - Foroutan-Nejad, C.
How Does a Container Affect Acidity of its Content: Charge-Depletion Bonding Inside Fullerenes.
Chemistry - A European Journal. Roč. 24, č. 17 (2018), s. 4245-4249. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GA17-07091S
Institutional support: RVO:61388963
Keywords : ab initio calculations * acidity * chemical bond theory * fullerenes
OECD category: Physical chemistry
Impact factor: 5.160, year: 2018
Permanent Link: http://hdl.handle.net/11104/0284165 - 6.0467206 - 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 - 7.0450025 - 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 - 8.0444353 - ÚOCHB 2016 RIV US eng J - Journal Article
Vícha, J. - Foroutan-Nejad, C. - Pawlak, T. - Munzarová, M. L. - Straka, Michal - Marek, R.
Understanding the Electronic Factors Responsible for Ligand Spin-Orbit NMR Shielding in Transition-Metal Complexes.
Journal of Chemical Theory and Computation. Roč. 11, č. 4 (2015), s. 1509-1517. ISSN 1549-9618. E-ISSN 1549-9626
EU Projects: European Commission(XE) 291782
Grant - others:GA ČR(CZ) GAP206/12/0539; GA MŠk(CZ) LM2010005; GA MŠk(CZ) ED1.1.00/02.0068; GA MŠk(CZ) ED3.2.00/08.0144; European Social Fund(XE) CZ.1.07/2.3.00/30.009
Program: ED
Institutional support: RVO:61388963
Keywords : density functional theory * nuclear magnetic resonance * chemical shifts
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0247009