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- 1.0494028 - 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 - 2.0492086 - ÚOCHB 2019 RIV US eng J - Journal Article
Stasyuk, Olga A. - Sedlák, Robert - Guerra, C. F. - Hobza, Pavel
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions.
Journal of Chemical Theory and Computation. Roč. 14, č. 7 (2018), s. 3440-3450. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * adapted perturbation theory * intermolecular interaction energies
OECD category: Physical chemistry
Impact factor: 5.313, year: 2018
Permanent Link: http://hdl.handle.net/11104/0285948 - 3.0489321 - 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 - 4.0477552 - ÚOCHB 2018 RIV GB eng J - Journal Article
Fanfrlík, Jindřich - Pecina, Adam - Řezáč, Jan - Sedlák, Robert - Hnyk, Drahomír - Lepšík, Martin - Hobza, Pavel
B-H center dot center dot center dot pi: a nonclassical hydrogen bond or dispersion contact?
Physical Chemistry Chemical Physics. Roč. 19, č. 28 (2017), s. 18194-18200. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GBP208/12/G016; GA ČR(CZ) GA17-08045S
Institutional support: RVO:61388963 ; RVO:61388980
Keywords : perturbation theory * intermolecular interactions * interaction energies
OECD category: Physical chemistry; Inorganic and nuclear chemistry (UACH-T)
Impact factor: 3.906, year: 2017
http://pubs.rsc.org/en/content/articlehtml/2017/cp/c7cp02762a
Permanent Link: http://hdl.handle.net/11104/0273871 - 5.0475333 - ÚOCHB 2018 RIV US eng J - Journal Article
Sedlák, Robert - Řezáč, Jan
Empirical D3 Dispersion as a Replacement for ab lnitio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory.
Journal of Chemical Theory and Computation. Roč. 13, č. 4 (2017), s. 1638-1646. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ16-11321Y
Institutional support: RVO:61388963
Keywords : intermolecular interaction energies * der Waals interactions * basis set convergence
OECD category: Physical chemistry
Impact factor: 5.399, year: 2017
Permanent Link: http://hdl.handle.net/11104/0272161 - 6.0459398 - ÚOCHB 2017 RIV US eng J - Journal Article
Sedlák, Robert - Stasyuk, Olga A. - Guerra, C. F. - Řezáč, Jan - Růžička, A. - Hobza, Pavel
New Insight into the Nature of Bonding in the Dimers of Lappert's Stannylene and Its Ge Analogs: A Quantum Mechanical Study.
Journal of Chemical Theory and Computation. Roč. 12, č. 4 (2016), s. 1696-1704. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : molecular orbital calculations * transition state method * zeta valence quality
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.245, year: 2016
Permanent Link: http://hdl.handle.net/11104/0259593 - 7.0458449 - ÚOCHB 2017 RIV GB eng J - Journal Article
Fanfrlík, Jindřich - Sedlák, Robert - Pecina, Adam - Rulíšek, Lubomír - Dostál, L. - Moncól, J. - Růžička, A. - Hobza, Pavel
The non-planarity of the benzene molecule in the X-ray structure of the chelated bismuth(III) heteroboroxine complex is not supported by quantum mechanical calculations.
Dalton Transactions. Roč. 45, č. 2 (2016), s. 462-465. ISSN 1477-9226. E-ISSN 1477-9234
R&D Projects: GA ČR GBP208/12/G016; GA ČR(CZ) GA14-31419S
Institutional support: RVO:61388963
Keywords : crystal structures * arene complexes * sigma hole
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 4.029, year: 2016
http://pubs.rsc.org/en/content/articlepdf/2016/dt/c5dt04381f
Permanent Link: http://hdl.handle.net/11104/0258729 - 8.0454253 - ÚOCHB 2016 RIV DE eng J - Journal Article
Vránová, I. - Alonso, M. - Lo, Rabindranath - Sedlák, Robert - Jambor, R. - Růžička, A. - de Proft, F. - Hobza, Pavel - Dostál, L.
From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study.
Chemistry - A European Journal. Roč. 21, č. 47 (2015), s. 16917-16928. ISSN 0947-6539. E-ISSN 1521-3765
Institutional support: RVO:61388963
Keywords : aromaticity * bismuth * heterocycles * N ligands * reduction
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.771, year: 2015
Permanent Link: http://hdl.handle.net/11104/0254982 - 9.0450828 - ÚOCHB 2016 RIV US eng J - Journal Article
Sedlák, Robert - Kolář, Michal H. - Hobza, Pavel
Polar Flattening and the Strength of Halogen Bonding.
Journal of Chemical Theory and Computation. Roč. 11, č. 10 (2015), s. 4727-4732. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : density functional theory * interaction energies * halogen bonding
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.301, year: 2015
Permanent Link: http://hdl.handle.net/11104/0252369 - 10.0435219 - ÚOCHB 2015 RIV DE eng J - Journal Article
Přenosil, Ondřej - Pitoňák, Michal - Sedlák, Robert - Kabeláč, Martin - Hobza, Pavel
H-Bonding Cooperativity Effects in Amyloids: Quantum Mechanical and Molecular Mechanics Study.
Zeitschrift für Physikalische Chemie : International Journal of Research in Physical Chemistry & Chemical Physics. Roč. 225, č. 5 (2011), s. 553-574. ISSN 0942-9352
R&D Projects: GA MŠMT LC512
Institutional research plan: CEZ:AV0Z40550506
Keywords : non-covalent interaction * hydrogen bond * amyloids * DFT
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.568, year: 2011
Permanent Link: http://hdl.handle.net/11104/0239127