Search results
- 1.0637112 - ÚFM 2026 RIV GB eng J - Journal Article
Rogl, G. - Buršíková, V. - Romaka, V. - Cengeri, P. - Buršík, Jiří - Schlafler, E. - Zehetbauer, M. - Rogl, P.
The role of lattice defects for structural, mechanical, and physical
properties of HPT processed p-type skutterudite DD0.7Fe3CoSb12.
Acta Materialia. Roč. 296 (2025), č. článku 121290. ISSN 1359-6454. E-ISSN 1873-2453
Institutional support: RVO:68081723
Keywords : Skutterudites * Lattice defects * High-pressure torsion * DFT * Nano-indentation
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 8.3, year: 2023 ; AIS: 2.013, rok: 2023
DOI: https://doi.org/10.1016/j.actamat.2025.121290
Permanent Link: https://hdl.handle.net/11104/0368032 - 2.0636961 - FZÚ 2026 RIV US eng J - Journal Article
Montes Muñoz, Enrique - Rojas, Wudmir Yudi - Vázquez, Héctor
Calculation of single molecule conductance from molecular dynamics simulations: implementation in the SIESTA Code.
Journal of Physical Chemistry C. Roč. 129, č. 21 (2025), s. 9947-9953. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR(CZ) GA23-05891S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : single-molecule junctions * DFT-NEGF * molecular dynamics * molecular transport
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 3.3, year: 2023 ; AIS: 0.744, rok: 2023
DOI: https://doi.org/10.1021/acs.jpcc.5c02587
Permanent Link: https://hdl.handle.net/11104/0367921 - 3.0636211 - FZÚ 2026 RIV US eng J - Journal Article
Czyszczon-Burton, T.M. - Montes Muñoz, Enrique - Prana, J. - Chen, S.F. - Pakhanyan, C.P. - Vázquez, Héctor - Inkpen, M.S.
Thioether-Linked Single-Molecule Junctions with Coinage Metal Contacts.
Nano Letters. Roč. 25, č. 22 (2025), s. 9125-9131. ISSN 1530-6984. E-ISSN 1530-6992
R&D Projects: GA ČR(CZ) GA23-05891S
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:68378271
Keywords : single-molecule junctions * glovebox-based scanning tunneling microscope * DFT-NEGF * conductance calculations * nanoscale charge transport
OECD category: Particles and field physics
Impact factor: 9.6, year: 2023 ; AIS: 2.696, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1021/acs.nanolett.5c01892
Permanent Link: https://hdl.handle.net/11104/0367923File Download Size Commentary Version Access 0636211.pdf 0 2.9 MB CC Licence Publisher’s postprint open-access - 4.0635751 - ÚFCH JH 2026 RIV NL eng J - Journal Article
Matulková, I. - Bohatý, L. - Becker, P. - Císařová, I. - Gyepes, Robert - Fridrichová, M. - Kroupa, Jan - Němec, P. - Němec, I.
Extended study of crystal structures, optical properties and vibrational spectra of polar 2-aminopyrimidinium hydrogen phosphite and three centrosymmetric salts-bis(2-aminopyrimidinium) sulfate monohydrate and two 2-aminopyrimidinium hydrogen sulfate polymorphs.
Optical Materials. Roč. 164, JUL 2025 (2025), č. článku 117033. ISSN 0925-3467. E-ISSN 1873-1252
R&D Projects: GA MŠMT EH22_008/0004558; GA MŠMT LM2023051
Institutional support: RVO:61388955 ; RVO:68378271
Keywords : matched 2nd-harmonic generation * organic salts * phase * polarization * scattering * dft * 2-Aminopyrimidinium hydrogen phosphite * 2-Aminopyrimidinium hydrogen sulfate * bis(2-aminopyrimidinium) sulfate * monohydrate * 2-Aminopyrimidinium chloride hemihydrate * Crystal structures * Linear and nonlinear optical properties * Vibrational spectra
OECD category: Physical chemistry
Impact factor: 3.8, year: 2023 ; AIS: 0.478, rok: 2023
Method of publishing: Open access
Result website:
https://www.sciencedirect.com/science/article/pii/S0925346725003933?via%3DihubDOI: https://doi.org/10.1016/j.optmat.2025.117033
Permanent Link: https://hdl.handle.net/11104/0366781File Download Size Commentary Version Access 0635751.pdf 0 8.5 MB open access Publisher’s postprint open-access - 5.0619369 - ÚACH 2026 RIV NL eng J - Journal Article
Taher, D. - Al-Said, N. H. - Albanna, M. - Kloda, Matouš - Mustafa, M. - Helal, W. - Assaf, K. I. - Hourani, W. - Kotob, W. R. - Saleh, S. - Makahleh, A. - Rabba'a, M. M.
Biological activity evaluation and molecular docking studies of newly synthesized β-ketoiminato-based palladium complexes.
Inorganica chimica acta. Roč. 583, AUG (2025), č. článku 122711. ISSN 0020-1693. E-ISSN 1873-3255
Institutional support: RVO:61388980
Keywords : Anticancer activity * Coordination complex * Crystal structure * DFT * Docking studies * H···Pd anagostic interactions
OECD category: Inorganic and nuclear chemistry
Impact factor: 2.7, year: 2023 ; AIS: 0.282, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1016/j.ica.2025.122711
Permanent Link: https://hdl.handle.net/11104/0366109Research data: CCDC - 6.0619261 - FZÚ 2026 RIV NL eng J - Journal Article
Lamonova, K. - Prokhorov, Andriy - Schmidbauer, M. - Kwasniewski, A. - Kazarinov, Y. - Konuhova, M. - Platonenko, A. - Remeš, Zdeněk - Ridzoňová, K. - Buryi, M.
Luminescence properties of ZnSe single crystals co-doped with Fe and Cr.
Optical Materials: X. Roč. 25, Feb (2025), č. článku 100393. ISSN 2590-1478
R&D Projects: GA ČR(CZ) GC24-10607J
Institutional support: RVO:68378271
Keywords : Co-doped * ZnSe single crystals * HR-XRD * EPR * luminescence spectra * DFT calculation * modified crystal field theory
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Method of publishing: Open access
DOI: https://doi.org/10.1016/j.omx.2024.100393
Permanent Link: https://hdl.handle.net/11104/0366002File Download Size Commentary Version Access 0619261.pdf 1 5 MB CC Licence Publisher’s postprint open-access - 7.0619193 - ÚFCH JH 2026 RIV DE eng J - Journal Article
Al Hamwi, H. - Rippke, M. - Lindenau, K. - Spannenberg, A. - Lamač, Martin - Reiss, F. - Beweries, T.
The Dinuclear Zirconocene Complex [(Cp2Zr)2(μ-Me)(μ-C2Ph)] as a Platform for Small Molecule Activation.
Chemistry - A European Journal. Roč. 31, č. 26 (2025), č. článku e202500857. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA MŠMT EH22_008/0004558
Institutional support: RVO:61388955
Keywords : c single bond * group-4 metallocene complexes * structural-characterization * quantum-theory * basis-sets * copolymerization * homopolymerization * approximation * titanocene * catalysis * dft * dinuclear complexes * hydrides * metallocenes * zirconium
OECD category: Physical chemistry
Impact factor: 3.9, year: 2023 ; AIS: 0.89, rok: 2023
Method of publishing: Open access
Result website:
https://chemistry-europe.onlinelibrary.wiley.com/doi/epdf/10.1002/chem.202500857
DOI: https://doi.org/10.1002/chem.202500857
Permanent Link: https://hdl.handle.net/11104/0365928File Download Size Commentary Version Access 0619193.pdf 2 1.4 MB open access Publisher’s postprint open-access - 8.0618929 - ÚOCHB 2026 RIV US eng J - Journal Article
Sai Kumar, G. - Kumar, D. - Thakur, A. - Gupta, M. - Kumar Velpula, P. - Lo, Rabindranath - Jayaramulu, K.
Single-Atom Based Metal-Organic Frameworks for Efficient C-S Cross-Coupling.
Chemistry-An Asian Journal. Roč. 20, č. 7 (2025), č. článku e202401578. ISSN 1861-4728. E-ISSN 1861-471X
Institutional support: RVO:61388963
Keywords : single atom catalyst (SAC) * metal-organic framework (MOF) * stability * C-S coupling * density functional theory (DFT)
Impact factor: 3.5, year: 2023 ; AIS: 0.725, rok: 2023
Method of publishing: Limited access
Result website:
https://doi.org/10.1002/asia.202401578DOI: https://doi.org/10.1002/asia.202401578
Permanent Link: https://hdl.handle.net/11104/0365725File Download Size Commentary Version Access 10.1002asia.202401578.pdf 4 3.2 MB Publisher’s postprint require - 9.0618673 - FZÚ 2026 RIV NL eng J - Journal Article
Khorramaki, M. - Pourayoubi, M. - Yazdan-Abad, V.R. - Darugar, V. - Vakili, M. - Eigner, Václav - Dušek, Michal
Supramolecular assembly mediated through NH···OX (X = C, N, P) hydrogen bonds and Y···π (Y = Br, π) contacts: Structural/computational studies of the P(O)(NHC(O)C6H4-3-NO2)(NHC6H4-3-Br)2 phosphoric triamide.
Journal of Molecular Structure. Roč. 1321, Feb (2025), č. článku 140068. ISSN 0022-2860. E-ISSN 1872-8014
R&D Projects: GA MŠMT LM2023051
Institutional support: RVO:68378271
Keywords : phosphoric triamide * noncovalent interaction * Hirshfeld surface analysis * DFT * NBO
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 4, year: 2023 ; AIS: 0.385, rok: 2023
DOI: https://doi.org/10.1016/j.molstruc.2024.140068
Permanent Link: https://hdl.handle.net/11104/0365519 - 10.0605452 - FZÚ 2025 RIV GB eng J - Journal Article
Jimenez-Martin, Alejandro - Gallardo Caparrós, Aurelio Jesús - De La Torre Cerdeño, Bruno
Coverage-modulated halogen bond geometry transformation in supramolecular assemblies.
Nanoscale. Roč. 15, č. 40 (2023), s. 16354-16361. ISSN 2040-3364. E-ISSN 2040-3372
R&D Projects: GA MŠMT LM2023051
Institutional support: RVO:68378271
Keywords : on-surface reaction * SPM * DFT * halogen bonding
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 5.8, year: 2023 ; AIS: 1.14, rok: 2023
Method of publishing: Open access
DOI: https://doi.org/10.1039/D3NR03899H
Permanent Link: https://hdl.handle.net/11104/0363212File Download Size Commentary Version Access 0605452.pdf 0 7.1 MB CC Licence Publisher’s postprint open-access