Search results
- 1.0574285 - FZÚ 2024 RIV US eng J - Journal Article
Ahn, Kyo-Hoon - Vít, Jakub - Pashchenko, Mariia - Knížek, Karel
Iron nitrides substituted with transition metals: DFT study of promising systems for anomalous Nernst effect.
Physical Review B. Roč. 108, č. 7 (2023), č. článku 075123. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GF22-10035K
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:68378271
Keywords : spin-orbit coupling * first-principles calculations * electronic structure * density functional calculations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.108.075123
Permanent Link: https://hdl.handle.net/11104/0344629 - 2.0568888 - ÚOCHB 2024 RIV DE eng J - Journal Article
Andris, Erik - Straka, Michal - Vrána, J. - Růžička, A. - Roithová, J. - Rulíšek, Lubomír
Can Copper(I) and Silver(I) be Hydrogen Bond Acceptors?
Chemistry - A European Journal. Roč. 29, č. 26 (2023), č. článku e202203769. ISSN 0947-6539. E-ISSN 1521-3765
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : copper * density functional calculations * gold * hydrogen bond * ion spectroscopy * IR spectroscopy * silver
OECD category: Physical chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/chem.202203769
Permanent Link: https://hdl.handle.net/11104/0340164 - 3.0568164 - ÚFCH JH 2024 RIV DE eng J - Journal Article
Shiozawa, Hidetsugu - Melníková, Zuzana - Bastl, Zdeněk - Peterlík, H. - Kalbáč, Martin - Frank, Otakar
Electrochromic 2,5-Dihydroxyterephthalic Acid Linker in Metal−Organic Frameworks.
Advanced Photonics Research. Roč. 3, č. 4 (2022), č. článku 2100219. ISSN 2699-9293
R&D Projects: GA ČR(CZ) GA19-15217S; GA MŠMT 8F21010; GA MŠMT EF16_026/0008382; GA ČR(CZ) GX20-08633X
Grant - others:Ministerstvo školství, mládeže a tělovýchovy - GA MŠk(CZ) CZ.02.1.01/0.0/0.0/16_026/0008382
Institutional support: RVO:61388955
Keywords : density functional calculations * doping * electrochemistry
OECD category: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Impact factor: 3.7, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0339502File Download Size Commentary Version Access 0568164.pdf 0 940 KB open access Publisher’s postprint open-access - 4.0566472 - FZÚ 2023 RIV US eng J - Journal Article
Shick, Alexander - Tchaplianka, Maxim - Lichtenstein, A.I.
Spin-orbit coupling and Kondo resonance in the Co adatom on the Cu(100) surface: DFT plus exact diagonalization study.
Physical Review B. Roč. 106, č. 24 (2022), č. článku 245115. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GA21-09766S; GA MŠMT(CZ) EF16_019/0000760
Grant - others:OP VVV - SOLID21(XE) CZ.02.1.01/0.0/0.0/16_019/0000760
Institutional support: RVO:68378271
Keywords : Kondo effect * strongly correlated systems * surfaces * density functional calculations * exact diagonalization
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.7, year: 2022
Method of publishing: Limited access
https://doi.org/10.1103/PhysRevB.106.245115
Permanent Link: https://hdl.handle.net/11104/0337806 - 5.0561243 - ÚOCHB 2023 RIV DE eng J - Journal Article
Mehara, J. - Surendran, A. K. - van Wieringen, T. - Setia, D. - Foroutan-Nejad, Cina - Straka, Michal - Rulíšek, Lubomír - Roithová, J.
Cationic Gold(II) Complexes: Experimental and Theoretical Study.
Chemistry - A European Journal. Roč. 28, č. 60 (2022), č. článku e202201794. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT(CZ) LTAUSA19148
Institutional support: RVO:61388963
Keywords : density functional calculations * electronic spectroscopy * gold * mass spectrometry * vibrational spectroscopy
OECD category: Physical chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Open access
https://doi.org/10.1002/chem.202201794
Permanent Link: https://hdl.handle.net/11104/0333927 - 6.0560611 - ÚOCHB 2023 RIV DE eng J - Journal Article
Hudecová, Jana - Kapitán, J. - Dračínský, Martin - Michal, P. - Profant, V. - Bouř, Petr
Structure of Zinc and Nickel Histidine Complexes in Solution Revealed by Molecular Dynamics and Raman Optical Activity.
Chemistry - A European Journal. Roč. 28, č. 59 (2022), č. článku e202202045. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GA22-04669S; GA ČR(CZ) GA22-15374S; GA MŠMT(CZ) EF16_019/0000729
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : density functional calculations * histidine * metal complexes * molecular dynamics * Raman optical activity * Raman spectroscopy
OECD category: Physical chemistry
Impact factor: 4.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/chem.202202045
Permanent Link: https://hdl.handle.net/11104/0333475 - 7.0560492 - BFÚ 2023 RIV DE eng J - Journal Article
Dobler, Leticia - Oliveira, R. R.
Automated Search For The Low-Lying Energy Isomers of Rhamnolipids and Related Organometallic Complexes.
ChemPhysChem. Roč. 23, č. 16 (2022), č. článku e202200111. ISSN 1439-4235. E-ISSN 1439-7641
Institutional support: RVO:68081707
Keywords : rhamnolipids * density functional calculations * organometallic complexes * global minimum search * hydrogen bonds
OECD category: Other biological topics
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/cphc.202200111
Permanent Link: https://hdl.handle.net/11104/0340537 - 8.0557863 - ÚOCHB 2023 RIV DE eng J - Journal Article
Stanczak, Agnieszka - Chalupský, Jakub - Rulíšek, Lubomír - Straka, Michal
Comprehensive Theoretical View of the [Cu2O2] Side-on-Peroxo-/Bis-μ-Oxo Equilibria.
ChemPhysChem. Roč. 23, č. 14 (2022), č. článku e202200076. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA MŠMT(CZ) LTAUSA19148; GA MŠMT(CZ) EF16_019/0000729; GA ČR(CZ) GJ20-06451Y
Institutional support: RVO:61388963
Keywords : dicopper-oxygen complexes * density functional calculations * coupled cluster * multireference calculations * solvent effects
OECD category: Physical chemistry
Impact factor: 2.9, year: 2022
Method of publishing: Limited access
https://doi.org/10.1002/cphc.202200076
Permanent Link: http://hdl.handle.net/11104/0331711 - 9.0549120 - ÚFCH JH 2022 RIV DE eng J - Journal Article
Mozgawa, B. - Zasada, F. - Fedyna, M. - Góra-Marek, K. - Tabor, Edyta - Mlekodaj, Kinga - Dědeček, Jiří - Zhao, Z. - Pietrzyk, P. - Sojka, Z.
Analysis of NH3-TPD Profiles for CuSSZ-13 SCR Catalyst of Controlled Al Distribution Complexity Resolved by First Principles Thermodynamics of NH3 Desorption, IR and EPR Insight into Cu Speciation**.
Chemistry - A European Journal. Roč. 27, č. 68 (2021), s. 17159-17180. ISSN 0947-6539. E-ISSN 1521-3765
Institutional support: RVO:61388955
Keywords : temperature-programmed desorption * electron-paramagnetic-resonance * bronsted acid sites * copper coordination * reduction catalysts * exchanged ssz-13 * dynamic nature * si/al ratio * ab-initio * nox * CuSSZ-13 * density functional calculations * nitrogen oxides * selective catalytic reduction * temperature-programmed desorption
OECD category: Physical chemistry
Impact factor: 5.020, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0325134File Download Size Commentary Version Access 0549120.pdf 2 4 MB Publisher’s postprint require 0549120preprint.pdf 0 4.2 MB Author´s preprint open-access - 10.0549115 - FZÚ 2022 RIV DE eng J - Journal Article
Arasu, Narendra P. - Vázquez, Héctor
Origin of the electron transport properties of aromatic and antiaromatic single molecule circuits.
ChemPhysChem. Roč. 22, č. 9 (2021), s. 864-869. ISSN 1439-4235. E-ISSN 1439-7641
R&D Projects: GA ČR GA19-23702S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : molecular electronics * electron transport * electronic structure * aromaticity * density functional calculations
OECD category: Physical chemistry
Impact factor: 3.520, year: 2021
Method of publishing: Limited access
https://doi.org/10.1002/cphc.202100010
Permanent Link: http://hdl.handle.net/11104/0325146