Search results

  1. 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. 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. 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/11104/0367923
     
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    0636211.pdf02.9 MBCC LicencePublisher’s postprintopen-access
     
  4. 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/11104/0366781
     
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    0635751.pdf08.5 MBopen accessPublisher’s postprintopen-access
     
  5. 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/11104/0366109
     
     
    Research data: CCDC
  6. 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/11104/0366002
     
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    0619261.pdf15 MBCC LicencePublisher’s postprintopen-access
     
  7. 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/11104/0365928
     
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    0619193.pdf21.4 MBopen accessPublisher’s postprintopen-access
     
  8. 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/11104/0365725
     
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    10.1002asia.202401578.pdf43.2 MBPublisher’s postprintrequire
     
  9. 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. 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/11104/0363212
     
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    0605452.pdf07.1 MBCC LicencePublisher’s postprintopen-access
     

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