Search results
- 1.0586724 - 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: 4.2, year: 2022
Method of publishing: Limited access
https://www.liebertpub.com/doi/10.1089/ast.2023.0046
Permanent Link: https://hdl.handle.net/11104/0354162 - 2.0585391 - ÚFM 2025 RIV US eng J - Journal Article
Friák, Martin - Čípek, Petr - Pavlů, J. - Zobač, Ondřej - Roupcová, Pavla - Miháliková, Ivana - Holec, D. - Msallamová, Š. - Michalcová, A.
Structure-Property Relations in Pb-Supersaturated Metastable Sn-Rich Pb-Sn Alloys.
Metallurgical and Materials Transactions A. early access (2024). ISSN 1073-5623. E-ISSN 1543-1940
R&D Projects: GA ČR(CZ) GA22-05801S
Institutional support: RVO:68081723
Keywords : tin * crystal * quantum-mechanical calculations * ab initio * stability
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 2.8, year: 2022
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s11661-024-07362-3
Permanent Link: https://hdl.handle.net/11104/0353114 - 3.0558477 - ÚFCH JH 2023 RIV CH eng J - Journal Article
Ferus, Martin - Knížek, Antonín - Petera, Lukáš - Pastorek, Adam - Hrnčířová, J. - Jankovič, L. - Ivanek, Ondřej - Šponer, Jiří - Křivková, Anna - Saeidfirozeh, Homa - Civiš, Svatopluk - Chatzitheodoridis, E. - Mráziková, Klaudia - Nejdl, L. - Saija, F. - Šponer, Judit E. - Cassone, G.
Formamide-Based Post-impact Thermal Prebiotic Synthesis in Simulated Craters: Intermediates, Products and Mechanism.
Frontiers in Astronomy and Space Sciences. Roč. 9, May 2022 (2022), č. článku 882145. E-ISSN 2296-987X
R&D Projects: GA ČR(CZ) GA21-11366S; GA MŠMT EF16_019/0000778
Institutional support: RVO:61388955 ; RVO:68081707
Keywords : high-energy chemistry * organic-molecules * gale crater * basis-sets * unified mechanism * hydrogen-cyanide * building-blocks * shock synthesis * purine ring * amino-acids * prebiotic chemistry * origin of life * formamide * FTIR spectroscopy * quantum-mechanical calculations * ab initio molecular dynamics * metadynamics
OECD category: Physical chemistry; Physical chemistry (BFU-R)
Impact factor: 3, year: 2022
Method of publishing: Open access
Permanent Link: http://hdl.handle.net/11104/0332124 - 4.0556524 - BFÚ 2023 RIV CH eng J - Journal Article
Chille, D. - Mollica-Nardo, V. - Giuffre, O. - Ponterio, R.C. - Saija, F. - Šponer, Jiří - Trusso, S. - Cassone, G. - Foti, C.
Binding of Arsenic by Common Functional Groups: An Experimental and Quantum-Mechanical Study.
Applied Sciences-Basel. Roč. 12, č. 6 (2022), č. článku 3210. E-ISSN 2076-3417
Institutional support: RVO:68081707
Keywords : speciation * elements * fluids * arsenic interactions * andO donor ligands * complex formation constants * quantum-mechanical calculations
OECD category: Physical chemistry
Impact factor: 2.7, year: 2022
Method of publishing: Open access
https://www.mdpi.com/2076-3417/12/6/3210
Permanent Link: https://hdl.handle.net/11104/0340443 - 5.0480377 - ÚFM 2018 RIV CZ eng M - Monography Chapter
Šob, Mojmír - Černý, Miroslav - Šesták, Pavel - Řehák, Petr - Všianská, Monika
EXPLORING THE EFFECT OF LOADING
CONDITIONS ON THE IDEAL
TENSILE STRENGTH.
Supercomputing in science and engineering: IT4Innovations National Supercomputing Center. Ostrava: VŠB – Technical University of Ostrava, 2017 - (Pešatová, K.; Poláková, B.; Cawley, J.), s. 177-179. ISBN 978-80-248-4037-6
R&D Projects: GA ČR(CZ) GA16-24711S
Institutional support: RVO:68081723
Keywords : quantum-mechanical calculations * grain boundaries * interfaces * strength
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Permanent Link: http://hdl.handle.net/11104/0276164 - 6.0480375 - ÚFM 2018 RIV CZ eng M - Monography Chapter
Šob, Mojmír - Šesták, Pavel - Černý, Miroslav - Řehák, Petr - Všianská, Monika - Zelený, Martin - Pavlů, Jana - Friák, Martin - Komárek, T. - Svoboda, O. - Nezval, D.
QUANTUM-MECHANICAL SIMULATIONS
OF INTERFACES IN ADVANCED MATERIALS.
Supercomputing in science and engineering: IT4Innovations National Supercomputing Center. Ostrava: VŠB – Technical University of Ostrava, 2017 - (Pešatová, K.; Poláková, B.; Cawley, J.), s. 174-176. ISBN 978-80-248-4037-6
R&D Projects: GA ČR(CZ) GA16-24711S
Institutional support: RVO:68081723
Keywords : quantum-mechanical calculations * grain boundaries * interfaces * strength
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Permanent Link: http://hdl.handle.net/11104/0276159 - 7.0478916 - ÚFM 2019 RIV GB eng J - Journal Article
Pei, Z. - Zhang, X. - Hickel, T. - Friák, Martin - Sandlöbes, S. - Dutta, B. - Neugebauer, J.
Atomic structures of twin boundaries in hexagonal closepacked metallic crystals with particular focus on Mg.
NPJ Computational. Roč. 3, FEB (2017), č. článku UNSP 6. E-ISSN 2057-3960
Institutional support: RVO:68081723
Keywords : magnesium alloys * twinning * quantum-mechanical calculations * ductility
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 8.941, year: 2017
Permanent Link: http://hdl.handle.net/11104/0277439 - 8.0478871 - ÚFM 2018 RIV US eng J - Journal Article
Schneeweiss, Oldřich - Friák, Martin - Dudová, Marie - Holec, D. - Šob, Mojmír - Kriegner, D. - Holý, V. - Beran, Přemysl - George, E. P. - Neugebauer, J. - Dlouhý, Antonín
Magnetic properties of the CrMnFeCoNi high-entropy alloy.
Physical Review B. Roč. 96, č. 1 (2017), č. článku 014437. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GA14-22834S; GA MŠMT(CZ) LQ1601
Institutional support: RVO:68081723 ; RVO:61389005
Keywords : high-entropy alloys * magnetism * low-temperatures * quantum-mechanical calculations * magnetic transitions
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Condensed matter physics (including formerly solid state physics, supercond.) (UFM-A); Condensed matter physics (including formerly solid state physics, supercond.) (UJF-V)
Impact factor: 3.813, year: 2017
Permanent Link: http://hdl.handle.net/11104/0275597 - 9.0478839 - ÚFM 2018 RIV US eng J - Journal Article
Dey, P. - Nazarov, R. - Dutta, B. - Yao, M. - Herbig, M. - Friák, Martin - Hickel, T. - Raabe, D. - Neugebauer, J.
Ab initio explanation of disorder and off-stoichiometry in Fe-Mn-Al-C kappa carbides.
Physical Review B. Roč. 95, č. 10 (2017), č. článku 104108. ISSN 2469-9950. E-ISSN 2469-9969
R&D Projects: GA ČR(CZ) GA16-24711S; GA MŠMT(CZ) LQ1601
Institutional support: RVO:68081723
Keywords : steels * nano-composites * elasticity * thermodynamics * quantum-mechanical calculations
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 3.813, year: 2017
Permanent Link: http://hdl.handle.net/11104/0275553 - 10.0467351 - ÚOCHB 2017 RIV DE eng J - Journal Article
Hostaš, Jiří - Sigwalt, D. - Šekutor, M. - Ajani, Haresh - Dubecký, M. - Řezáč, Jan - Zavalij, P. Y. - Cao, L. - Wohlschlager, Ch. - Mlinaric-Majerski, K. - Isaacs, L. - Glaser, R. - Hobza, Pavel
A Nexus between Theory and Experiment: Non-Empirical Quantum Mechanical Computational Methodology Applied to Cucurbit[n]urilGuest Binding Interactions.
Chemistry - A European Journal. Roč. 22, č. 48 (2016), s. 17226-17238. ISSN 0947-6539. E-ISSN 1521-3765
R&D Projects: GA ČR(CZ) GBP208/12/G016
Institutional support: RVO:61388963
Keywords : adamantane-/diamantane-skeleton guests * biomimetic complexes * BLYP-D3 quantum mechanical calculations * cucurbit[n]uril * host-guest complexes * primary ammonium loops
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 5.317, year: 2016
Permanent Link: http://hdl.handle.net/11104/0265465