Search results
- 1.0572303 - ÚFCH JH 2024 RIV NL eng J - Journal Article
Haroon, M. - Baig, Mirza Wasif - Akhtar, T. - Tahir, M.N. - Ashfaq, M.
Relativistic two-component time dependent density functional studies and Hirshfeld surface analysis of halogenated arylidenehydrazinylthiazole derivatives.
Journal of Molecular Structure. Roč. 1287, SEP 2023 (2023), č. článku 135692. ISSN 0022-2860. E-ISSN 1872-8014
Institutional support: RVO:61388955
Keywords : El-Sayed rule * Hirshfeld surface analysis (HSA) * sf-X2C-S-TD-DFT * Single crystal XRD * Spin–orbit couplings
OECD category: Physical chemistry
Impact factor: 3.841, year: 2021
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0343047
File Download Size Commentary Version Access 0572303.pdf 0 7.8 MB Publisher’s postprint require - 2.0572086 - ÚOCHB 2024 RIV DE eng J - Journal Article
Manna, Debashree - Lo, Rabindranath - Nachtigallová, Dana - Trávníček, Z. - Hobza, Pavel
The Impact of the Solvent Dielectric Constant on A←NHinf3/inf Dative Bond Depends on the Nature of the Lewis Electron-Pair Systems.
Chemistry - A European Journal. (2023), č. článku e202300635. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : charge transfer * constrained DFT * COSMO * dative bond * dielectric constant * solvation energy
Impact factor: 5.020, year: 2021
Method of publishing: Open access
https://doi.org/10.1002/chem.202300635
Permanent Link: https://hdl.handle.net/11104/0342924
- 3.0571844 - ÚACH 2024 RIV CH eng J - Journal Article
McKee, M.L. - Vrána, J. - Holub, Josef - Fanfrlík, Jindřich - Hnyk, Drahomír
DFT Surface Infers Ten-Vertex Cationic Carboranes from the Corresponding Neutral closo Ten-Vertex Family: The Computed Background Confirming Their Experimental Availability.
Molecules. Roč. 28, č. 8 (2023), č. článku 3645. E-ISSN 1420-3049
R&D Projects: GA ČR(CZ) GA22-03945S
Institutional support: RVO:61388980 ; RVO:61388963
Keywords : carboranes * cations * DFT * N-heterocyclic carbenes * reaction pathways
OECD category: Inorganic and nuclear chemistry; Physical chemistry (UOCHB-X)
Impact factor: 4.927, year: 2021
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342758
- 4.0570916 - FZÚ 2024 RIV GB eng J - Journal Article
Frezza, Federico - Schiller, F. - Cahlík, Aleš - Ortega, J.E. - Barth, J.V. - Arnau, A. - Blanco-Rey, M. - Jelínek, Pavel - Corso, M. - Piquero-Zulaica, I.
Electronic band structure of 1D π-d hybridized narrow-gap metal-organic polymers.
Nanoscale. Roč. 15, č. 5 (2023), s. 2285-2291. ISSN 2040-3364. E-ISSN 2040-3372
Institutional support: RVO:68378271
Keywords : ARPES * SPM * 1D chains * DFT
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 8.307, year: 2021
Permanent Link: https://hdl.handle.net/11104/0342255
- 5.0570914 - FZÚ 2024 RIV US eng J - Journal Article
Rascon, E.C. - Riss, A. - Matěj, Adam - Wiengarten, A. - Mutombo, Pingo - Soler Polo, Diego Manuel - Jelínek, Pavel - Auwärter, W.
On-surface synthesis of square-type porphyrin tetramers with central antiaromatic cyclooctatetraene moiety.
Journal of the American Chemical Society. Roč. 145, č. 2 (2023), s. 967-977. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GX20-13692X; GA MŠk LM2018110
Grant - others: AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : on-surface synthesis * DFT * CAS * SPM
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 16.383, year: 2021
Permanent Link: https://hdl.handle.net/11104/0342243
- 6.0570913 - FZÚ 2024 RIV GB eng J - Journal Article
Jimenez-Martin, Alejandro - Villalobos, F. - Mallada Faes, Benjamin Jose - Edalatmanesh, Shayan - Matěj, Adam - Cuerva, J.M. - Jelínek, Pavel - Campaña, A.G. - De La Torre Cerdeño, Bruno
On-surface synthesis of non-benzenoid conjugated polymers by selective atomic rearrangement of ethynylarenes.
Chemical Science. Roč. 14, č. 6 (2023), s. 1403-1412. ISSN 2041-6520. E-ISSN 2041-6539
R&D Projects: GA ČR(CZ) GX20-13692X
Institutional support: RVO:68378271
Keywords : on-surface synthesis * DFT * SPM
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 9.969, year: 2021
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0342242
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Movahedi, E. - Razmazma, H. - Rezvani, A.R. - Nowroozi, A. - Ebrahimi, A. - Eigner, Václav - Dušek, Michal - Arjmand, F.
A novel Cu(II)-based DNA-intercalating agent: Structural and biological insights using biophysical and in silico techniques.
Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy. Roč. 293, May (2023), č. článku 122438. ISSN 1386-1425. E-ISSN 1873-3557
R&D Projects: GA ČR(CZ) GA18-10504S; GA MŠk LM2018110
Institutional support: RVO:68378271
Keywords : Copper(II) complex * DNA binding profile * cytotoxicity * DFT * QM/MM * molecular docking simulations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4.831, year: 2021
Permanent Link: https://hdl.handle.net/11104/0342230
- 8.0570467 - ÚFM 2024 RIV NL eng J - Journal Article
Gómez, I. J. - Sulleiro, M.V. - Pizúrová, Naděžda - Bednařík, A. - Lepcio, P. - Holec, D. - Preisler, J. - Zajíčková, L.
Spontaneous formation of carbon dots helps to distinguish molecular fluorophores species.
Applied Surface Science. Roč. 610, FEB (2023), č. článku 155536. ISSN 0169-4332. E-ISSN 1873-5584
Research Infrastructure: CzechNanoLab - 90110
Institutional support: RVO:68081723
Keywords : Carbon fluorescent nanoparticles * Carbon dots * Molecular species * Photoluminescence * dft
OECD category: Nano-materials (production and properties)
Impact factor: 7.392, year: 2021
Method of publishing: Limited access
https://www.sciencedirect.com/science/article/pii/S0169433222030641?via%3Dihub
Permanent Link: https://hdl.handle.net/11104/0341866
- 9.0569770 - ÚFCH JH 2024 RIV NL eng J - Journal Article
Belháčová, Lenka - Supiňková, Taťána - Panáček, A. - Hochvaldová, L. - Prucek, R. - Žouželka, Radek - Rathouský, Jiří
The Role of TiO2 Photocatalyst in Degradation of Halogenated Phenols: Experimental, DFT and Antibacterial Study.
Applied Catalysis A - General. Roč. 656, APR 2023 (2023), č. článku 119134. ISSN 0926-860X. E-ISSN 1873-3875
R&D Projects: GA MŠk(CZ) EF16_013/0001821
Grant - others: GA MŠk(CZ) CZ.02.1.01/0.0/0.0/16_013/0001821; AV ČR(CZ) MSM200402101
Program: Program na podporu mezinárodní spolupráce začínajících výzkumných pracovníků
Research Infrastructure: NanoEnviCz II - 90124
Institutional support: RVO:61388955
Keywords : Photocatatysis * TiO2 * DFT * 4-chlorophenol
OECD category: Physical chemistry
Impact factor: 5.723, year: 2021
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0341105
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Belháčová, Lenka - Supiňková, Taťána - Bíbová, Hana - Maříková, Tereza - Komárková, Bára
CHARACTERIZATION OF PHOTOACTIVITY OF ANATASE NANOPARTICLES BY REMOVAL OF THE AMPICILLIN ANTIBIOTICS.
New trends in photo and electro catalysis. Proceedings of the 10th Czech-Austrian workshop. Prague: Josef Krýsa, 2021 - (Krýsa, J.). s. 25-25. ISBN 978-80-7592-106-2.
[New trends in photo and electro catalysis. Czech-Austrian workshop /10./. 08.12.2021-10.12.2021, Hnanice]
Institutional support: RVO:61388955
Keywords : nanoparticles * ampicillin * DFT modeling
OECD category: Physical chemistry
Permanent Link: https://hdl.handle.net/11104/0339646
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