Search results
- 1.0598169 - ÚFCH JH 2025 RIV GB eng J - Journal Article
Nguyen, Truong An - Thi, N. V. - Trung, N. T.
Profound importance of the conventional O-H⋯O hydrogen bond iversus/i a considerable blue shift of the Csubsp/subSUP2/SUP-H bond in complexes of substituted carbonyls and carboxyls.
Physical Chemistry Chemical Physics. Roč. 26, č. 34 (2024), s. 22775-22789. ISSN 1463-9076. E-ISSN 1463-9084
Institutional support: RVO:61388955
Keywords : center-dot-o * basis-set convergence * correlated molecular calculations * density-functional theory * h stretching frequencies * gaussian-basis sets * c-h * ab-initio * formic-acid * quantum-theory
OECD category: Physical chemistry
Impact factor: 2.9, year: 2023
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0355904File Download Size Commentary Version Access 0598169.pdf 0 1.2 MB Publisher’s postprint require - 2.0598090 - ÚOCHB 2025 RIV US eng J - Journal Article
Rathee, M. - Surendran, H. K. - Narayana, C. - Lo, Rabindranath - Misra, A. - Jayaramulu, K.
Interfacial Chemistry of Ti3C2Tx MXene in Aluminosilicate Geopolymers for Enhanced Mechanical Strength.
ACS Applied Engineering Materials. Roč. 2, č. 8 (2024), s. 2027-2037. ISSN 2771-9545. E-ISSN 2771-9545
Institutional support: RVO:61388963
Keywords : geopolymers * MXene * calcium alumino silicatehydrate * density functional theory * compressivestrength * water absorption
Method of publishing: Limited access
https://doi.org/10.1021/acsaenm.4c00184
Permanent Link: https://hdl.handle.net/11104/0355861 - 3.0587300 - ÚFCH JH 2025 RIV GB eng J - Journal Article
Frandsen, A. M. - Minhová Macounová, Kateřina - Rossmeisl, J. - Krtil, Petr
Lattice oxygen evolution in rutile Ru1−xNixO2 electrocatalysts.
Electrochimica acta. Roč. 497, SEP 2024 (2024), č. článku 144567. ISSN 0013-4686. E-ISSN 1873-3859
R&D Projects: GA ČR(CZ) GA21-03037S
Institutional support: RVO:61388955
Keywords : Lattice Oxygen Evolution * Electrocatalysis * electrolysis * Density functional theory
OECD category: Electrochemistry (dry cells, batteries, fuel cells, corrosion metals, electrolysis)
Impact factor: 5.5, year: 2023
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0354544File Download Size Commentary Version Access 0587300.pdf 0 2.6 MB open access Publisher’s postprint open-access - 4.0586724 - ÚFCH JH 2025 RIV US eng J - Journal Article
Mráziková, Klaudia - Knížek, Antonín - Saeidfirozeh, Homa - Petera, Lukáš - Civiš, Svatopluk - Saija, F. - Cassone, G. - Rimmer, P. B. - Ferus, Martin
A Novel Abiotic Pathway for Phosphine Synthesis over Acidic Dust in Venus' Atmosphere.
Astrobiology. Roč. 24, č. 4 (2024), s. 407-422. ISSN 1531-1074. E-ISSN 1557-8070
R&D Projects: GA ČR(CZ) GA21-11366S; GA MŠMT EF16_019/0000778
Institutional support: RVO:61388955
Keywords : Phosphine * Venus * Photochemistry * Density functional theory * Quantum mechanical calculations
OECD category: Physical chemistry
Impact factor: 3.5, year: 2023
Method of publishing: Limited access
https://www.liebertpub.com/doi/10.1089/ast.2023.0046
Permanent Link: https://hdl.handle.net/11104/0354162 - 5.0586513 - ÚOCHB 2025 RIV US eng J - Journal Article
Ganguly, Gaurab - Havlas, Zdeněk - Michl, Josef
Ab Initio Calculation of UV-vis Absorption of Parent Mg, Fe, Co, Ni, Cu, and Zn Metalloporphyrins.
Inorganic Chemistry. Roč. 63, č. 22 (2024), s. 10127-10142. ISSN 0020-1669. E-ISSN 1520-510X
R&D Projects: GA ČR(CZ) GX20-03691X; GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : magnetic circular-dichroism * density-functional theory * 2nd-order perturbation-theory
Impact factor: 4.3, year: 2023
Method of publishing: Limited access
https://doi.org/10.1021/acs.inorgchem.3c04460
Permanent Link: https://hdl.handle.net/11104/0353982 - 6.0586145 - FZÚ DATA Scientific data 2024
Suthar, P. - Trojánek, F. - Malý, F. - Derrien, Thibault - Kozák, M.
Dataset for Momentum-dependent intraband high harmonic generation in a photodoped indirect semiconductor.
Description: The dataset contains the original data of numerical calculations for the manuscript submitted to the journal Comm. Phys.:
Authors: Pawan Suthar, Frantisek Trojanek, Petr Maly, Thibault J.-Y. Derrien, Martin Kozak
Title: Momentum-dependent intraband high harmonic generation in a photodoped indirect semiconductor
Submission date: February 14, 2024
The detailed description of each file in the format *.csv is given in the markup file ReadMe.md.
The data were used to produce figures 1e-f and 3b presented in the manuscript.
Keywords : band structure * silicon * density functional theory * numerical modeling * materials science
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
DOI: https://doi.org/10.57680/asep.0586145
Handle: https://hdl.handle.net/11104/0353730
Depositor: admin
Date of release: 24.5.2024
ASEP publication:
Momentum-dependent intraband high harmonic generation in a photodoped indirect semiconductor
License: CC BY 4.0 - Attribution-International license
File Download Size Commentary Access CommPhys2024-Derrien-Kozak-BandStructureSi3D.zip File list 41 740.8 KB open-access R&D Projects: GA MŠMT(CZ) EH22_008/0004596; GA MŠMT(CZ) EH22_008/0004594
Institutional support: RVO:68378271 - 7.0585656 - ÚFCH JH 2025 RIV DE eng J - Journal Article
Guerraf, Abdelqader El - Zeng, W. - Mantel, Arthur - Benhsina, Elhassan - Chin, J. M. - Shiozawa, Hidetsugu
Synchronous Electrochromism and Electrofluorochromism in a Zirconium Pyrenetetrabenzoate Metal-Organic Framework.
Advanced Electronic Materials. Roč. 10, č. 7 (2024), č. článku 2300854. ISSN 2199-160X. E-ISSN 2199-160X
R&D Projects: GA ČR(CZ) GA19-15217S; GA ČR GA22-23407S; GA MŠMT 8F21010
Institutional support: RVO:61388955
Keywords : systems * density-functional theory * electrochromism * electrofluorochromism * fluorescence spectroscopy * metal-organic frameworks * nu-1000 * spectroelectrochemistry
OECD category: Physical chemistry
Impact factor: 5.3, year: 2023
Method of publishing: Open access
https://onlinelibrary.wiley.com/doi/10.1002/aelm.202300854
Permanent Link: https://hdl.handle.net/11104/0353333File Download Size Commentary Version Access 0585656.pdf 0 4.7 MB open access Publisher’s postprint open-access - 8.0585610 - ÚOCHB 2025 RIV DE eng J - Journal Article
Halat, M. - Zajac, G. - Andrushchenko, Valery - Bouř, Petr - Baranski, R. - Pajor, K. - Baranska, M.
Induced Chirality in Canthaxanthin Aggregates Reveals Multiple Levels of Supramolecular Organization.
Angewandte Chemie - International Edition. Roč. 63, č. 21 (2024), č. článku e202402449. ISSN 1433-7851. E-ISSN 1521-3773
R&D Projects: GA ČR(CZ) GA22-04669S
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : resonance Raman optical activity * circular dichroism * density functional theory * chirality induction * canthaxanthin * heparin * hyaluronic acid
OECD category: Physical chemistry
Impact factor: 16.1, year: 2023
Method of publishing: Open access
https://doi.org/10.1002/anie.202402449
Permanent Link: https://hdl.handle.net/11104/0353284 - 9.0585535 - ÚOCHB 2025 RIV NL eng M - Monography Chapter
Andrushchenko, Valery - Kurochka, Andrii - Kubelka, J. - Kaminský, Jakub
Spectroscopic Analysis: Calculations of Chiroptical Spectra.
Comprehensive Chirality. 2nd edition. Vol. 10. Amsterdam: Elsevier, 2024 - (Cossy, J.), s. 526-559. ISBN 978-0-323-90645-6
R&D Projects: GA MŠMT LTAUSA18085
Institutional support: RVO:61388963
Keywords : chiroptical spectroscopy * computational chemistry * density functional theory * electronic circular dichroism * magnetic circular dichroism * magnetic vibrational circular dichroism * optical activity * optical rotation
OECD category: Physical chemistry
https://doi.org/10.1016/B978-0-32-390644-9.00074-3
Permanent Link: https://hdl.handle.net/11104/0353236 - 10.0585130 - FZÚ 2025 RIV NL eng J - Journal Article
Medvedev, Nikita - Voronkov, R. - Volkov, A.E.
Nonthermal effects in solids after swift heavy ion impact.
Nuclear Instruments & Methods in Physics Research Section B. Roč. 547, Feb (2024), č. článku 165218. ISSN 0168-583X. E-ISSN 1872-9584
R&D Projects: GA MŠMT LTT17015; GA MŠMT(CZ) LM2023068; GA MŠMT(CZ) EF18_053/0016627
Grant - others:OP VVV - Mobility FZU 2(XE) CZ.02.2.69/0.0/0.0/18_053/0016627
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : Swift heavy ion * nonthermal melting * nonthermal heating * Ab-initio modeling * density functional theory * tight binding method * electron-phonon coupling
OECD category: Fluids and plasma physics (including surface physics)
Impact factor: 1.4, year: 2023
Permanent Link: https://hdl.handle.net/11104/0352863