Search results
- 1.0509785 - ÚOCHB 2020 RIV US eng J - Journal Article
Shi, B. - Nachtigallová, Dana - Aquino, A. J. A. - Machado, F. B. C. - Lischka, H.
Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation.
Journal of Physical Chemistry Letters. Roč. 10, č. 18 (2019), s. 5592-5597. ISSN 1948-7185
R&D Projects: GA ČR(CZ) GA16-16959S
Institutional support: RVO:61388963
Keywords : graphene quantum dots * density functional theory * carbon dots
OECD category: Physical chemistry
Impact factor: 6.710, year: 2019
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jpclett.9b02214
Permanent Link: http://hdl.handle.net/11104/0300417 - 2.0507445 - ÚOCHB 2020 RIV GB eng J - Journal Article
Shi, B. - Nachtigallová, Dana - Aquino, A. J. A. - Machado, F. B. C. - Lischka, H.
Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots.
Physical Chemistry Chemical Physics. Roč. 21, č. 18 (2019), s. 9077-9088. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA16-16959S
Institutional support: RVO:61388963
Keywords : density functional theory * graphene quantum dots * zeta valence quality
OECD category: Physical chemistry
Impact factor: 3.430, year: 2019
Method of publishing: Limited access
https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP00635D#!divAbstract
Permanent Link: http://hdl.handle.net/11104/0298431 - 3.0504187 - ÚOCHB 2020 RIV US eng J - Journal Article
Shi, B. - Nachtigallová, Dana - Aquino, A. J. A. - Machado, F. B. C. - Lischka, H.
High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots.
Journal of Chemical Physics. Roč. 150, č. 12 (2019), č. článku 124302. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA16-16959S
Institutional support: RVO:61388963
Keywords : density functional theory * lying excited states * diagrammatic construction scheme
OECD category: Physical chemistry
Impact factor: 2.991, year: 2019
Method of publishing: Limited access
https://aip.scitation.org/doi/10.1063/1.5086760
Permanent Link: http://hdl.handle.net/11104/0295875 - 4.0494028 - ÚOCHB 2019 RIV DE eng J - Journal Article
Nachtigallová, Dana - Antalík, Andrej - Lo, Rabindranath - Sedlák, Robert - Manna, Debashree - Tuček, J. - Ugolotti, J. - Veis, Libor - Legeza, Ö. - Pittner, Jiří - Zbořil, R. - Hobza, Pavel
An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.
Chemistry - A European Journal. Roč. 24, č. 51 (2018), s. 13413-13417. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT(CZ) LM2015073; GA ČR(CZ) GA16-16959S; GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GA18-24563S
Institutional support: RVO:61388963 ; RVO:61388955
Keywords : density functional calculations * iron * magnetism * Mössbauer spectroscopy * SQUID measurements
OECD category: Physical chemistry; Physical chemistry (UFCH-W)
Impact factor: 5.160, year: 2018
Permanent Link: http://hdl.handle.net/11104/0287272File Download Size Commentary Version Access 0494028.pdf 3 605.4 KB Publisher’s postprint require - 5.0493418 - FZÚ 2019 RIV GB eng J - Journal Article
De La Torre Cerdeño, Bruno - Švec, Martin - Hapala, Prokop - López, Roso Redondo Jesús R. - Krejčí, Ondřej - Lo, Rabindranath - Manna, Debashree - Sarmah, Amrit - Nachtigallová, Dana - Tuček, J. - Blonski, P. - Otyepka, M. - Zbořil, R. - Hobza, Pavel - Jelínek, Pavel
Non-covalent control of spin-state in metal-organic complex by positioning on N-doped graphene.
Nature Communications. Roč. 9, Jul (2018), s. 1-9, č. článku 2831. E-ISSN 2041-1723
R&D Projects: GA MŠMT LM2015087; GA ČR GJ17-24210Y; GA ČR(CZ) GA16-16959S
Grant - others:AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Institutional support: RVO:68378271 ; RVO:61388963
Keywords : AFM * molecular magnetism * DFT * grafene * spin cross over
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Physical chemistry (UOCHB-X)
Impact factor: 11.878, year: 2018
Permanent Link: http://hdl.handle.net/11104/0286788File Download Size Commentary Version Access 0493418.pdf 5 2 MB CC licence Publisher’s postprint open-access - 6.0492894 - ÚOCHB 2019 RIV US eng J - Journal Article
Lischka, H. - Nachtigallová, Dana - Aquino, A. J. A. - Szalay, P. G. - Plasser, F. - Machado, F. B. C. - Barbatti, M.
Multireference Approaches for Excited States of Molecules.
Chemical Reviews. Roč. 118, č. 15 (2018), s. 7293-7361. ISSN 0009-2665. E-ISSN 1520-6890
R&D Projects: GA ČR(CZ) GA16-16959S
Institutional support: RVO:61388963
Keywords : density functional theory * self-consistent field * coupled cluster method
OECD category: Physical chemistry
Impact factor: 54.301, year: 2018
Permanent Link: http://hdl.handle.net/11104/0286389 - 7.0489321 - ÚOCHB 2019 RIV GB eng J - Journal Article
Sedlák, Robert - Eyrilmez, Saltuk M. - Hobza, Pavel - Nachtigallová, Dana
The role of the sigma-holes in stability of non-bonded chalcogenide···benzene interactions: the ground and excited states.
Physical Chemistry Chemical Physics. Roč. 20, č. 1 (2018), s. 299-306. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA16-16959S
Institutional support: RVO:61388963
Keywords : Cambridge Structural Database * correlated molecular calculations * Gaussian basis sets
OECD category: Physical chemistry
Impact factor: 3.567, year: 2018
Permanent Link: http://hdl.handle.net/11104/0283763 - 8.0479628 - ÚOCHB 2018 RIV US eng J - Journal Article
Bettanin, F. - Ferrao, L. F. A. - Pinheiro Jr., M. - Aquino, A. J. A. - Lischka, H. - Machado, F. B. C. - Nachtigallová, Dana
Singlet L-a and L-b Bands for N-Acenes (N = 2-7): A CASSCF/CASPT2 Study.
Journal of Chemical Theory and Computation. Roč. 13, č. 9 (2017), s. 4297-4306. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA16-16959S
Institutional support: RVO:61388963
Keywords : polycyclic aromatic hydrocarbons * density functional theory * theory/multireference configuration interaction
OECD category: Physical chemistry
Impact factor: 5.399, year: 2017
Permanent Link: http://hdl.handle.net/11104/0275606