Search results
- 1.0588375 - ÚFCH JH 2025 RIV US eng J - Journal Article
Torre, M. F. - Amadeo, A. - Cassone, G. - Tommasini, M. - Mráziková, Klaudia - Saija, F.
Water Dimer under Electric Fields: An iAb Initio/i Investigation up to Quantum Accuracy.
Journal of Physical Chemistry A. Roč. 128, č. 28 (2024), s. 5490-5499. ISSN 1089-5639. E-ISSN 1520-5215
Institutional support: RVO:61388955
Keywords : coupled-cluster singles * full ccsdt model * noncovalent interactions * density functionals * energy * thermochemistry * approximation * geometry * surface * atoms
OECD category: Physical chemistry
Impact factor: 2.7, year: 2023
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0355272File Download Size Commentary Version Access 0588375.pdf 0 5.7 MB Publisher’s postprint require - 2.0587754 - ÚFCH JH 2025 RIV US eng J - Journal Article
Torre, M. F. - Amadeo, A. - Cassone, G. - Tommasini, M. - Mráziková, Klaudia - Saija, F.
Water Dimer under Electric Fields: An.
Journal of Physical Chemistry A. Roč. 128, č. 28 (2024), s. 5490-5499. ISSN 1089-5639. E-ISSN 1520-5215
Institutional support: RVO:61388955
Keywords : Chemical calculations * Electron density * Molecules
OECD category: Physical chemistry
Impact factor: 2.7, year: 2023
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jpca.4c01553?src=getftr
Permanent Link: https://hdl.handle.net/11104/0354850File Download Size Commentary Version Access 0587754.pdf 0 5.7 MB Publisher’s postprint require - 3.0586724 - 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 - 4.0583648 - BFÚ 2024 RIV US eng J - Journal Article
Cassone, G. - Saija, F. - Šponer, Jiří - Shaik, S.
The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions.
Journal of Physical Chemistry Letters. Roč. 14, č. 35 (2023), s. 7808-7813. ISSN 1948-7185
Institutional support: RVO:68081707
Keywords : electric-fields * catalysis
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 4.8, year: 2023
Method of publishing: Open access
https://pubs.acs.org/doi/10.1021/acs.jpclett.3c01810
Permanent Link: https://hdl.handle.net/11104/0351670 - 5.0575928 - ÚFCH JH 2024 RIV CH eng J - Journal Article
Ferus, Martin - Knížek, Antonín - Cassone, G. - Rimmer, P. B. - Changela, Hitesh Gunvantrai - Chatzitheodoridis, E. - Uwarova, I. - Žabka, Ján - Kabáth, Petr - Saija, F. - Saeidfirozeh, Homa - Lenža, Libor - Krůs, Miroslav - Petera, Lukáš - Nejdl, L. - Kubelík, Petr - Křivková, Anna - Černý, David - Divoký, Martin - Písařík, Michael - Kohout, Tomáš - Palamakumbure, L. - Drtinová, B. - Hlouchová, K. - Schmidt, N. - Martins, Z. - Yanez, J. - Civiš, Svatopluk - Pořízka, P. - Mocek, Tomáš - Petri, J. - Klinkner, S.
Simulating asteroid impacts and meteor events by high-power lasers: from the laboratory to spaceborne missions.
Frontiers in Astronomy and Space Sciences. Roč. 10, SEP 2023 (2023), č. článku 1186172. ISSN 2296-987X. E-ISSN 2296-987X
R&D Projects: GA ČR(CZ) GA21-11366S
Grant - others:Akademie věd - GA AV ČR(CZ) R200402101
Institutional support: RVO:61388955 ; RVO:61389021 ; RVO:67985815 ; RVO:67985831 ; RVO:68378271
Keywords : ablation * lasers * astrochemistry
OECD category: Physical chemistry; Fluids and plasma physics (including surface physics) (UFP-V); Astronomy (including astrophysics,space science) (GLU-S); Optics (including laser optics and quantum optics) (FZU-D); Astronomy (including astrophysics,space science) (ASU-R)
Impact factor: 2.6, year: 2023
Method of publishing: Open access
https://www.frontiersin.org/articles/10.3389/fspas.2023.1186172/full
Permanent Link: https://hdl.handle.net/11104/0345616File Download Size Commentary Version Access 0575928.pdf 2 10.9 MB open access Publisher’s postprint open-access - 6.0569232 - BFÚ 2023 RIV US eng J - Journal Article
Cassone, G. - Šponer, Jiří - Šponer, Judit E. - Saija, F.
Electrofreezing of Liquid Ammonia.
Journal of Physical Chemistry Letters. Roč. 13, č. 42 (2022), s. 9889-9894. ISSN 1948-7185
Institutional support: RVO:68081707
Keywords : ELECTRIC-FIELDS * MOLECULAR-DYNAMICS * WATER
OECD category: Physical chemistry
Impact factor: 5.7, year: 2022
Method of publishing: Open access
https://pubs.acs.org/doi/10.1021/acs.jpclett.2c02576
Permanent Link: https://hdl.handle.net/11104/0340620 - 7.0560737 - BFÚ 2023 RIV CH eng J - Journal Article
Amante, G. - Šponer, Judit E. - Šponer, Jiří - Saija, F. - Cassone, G.
A Computational Quantum-Based Perspective on the Molecular Origins of Life's Building Blocks.
Entropy. Roč. 24, č. 8 (2022), č. článku 1012. ISSN 1099-4300. E-ISSN 1099-4300
Institutional support: RVO:68081707
Keywords : prebiotic chemistry * astrobiology * origins of life * ab initio molecular dynamics * metadynamics * density functional theory
OECD category: Physical chemistry
Impact factor: 2.7, year: 2022
Method of publishing: Open access
https://www.mdpi.com/1099-4300/24/8/1012
Permanent Link: https://hdl.handle.net/11104/0340755 - 8.0558477 - 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. ISSN 2296-987X. 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 - 9.0556524 - 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. ISSN 2076-3417. 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 - 10.0555436 - BFÚ 2022 RIV NL eng J - Journal Article
Cassone, G. - Šponer, Jiří - Saija, F.
Ab Initio Molecular Dynamics Studies of the Electric-Field-Induced Catalytic Effects on Liquids.
Topics in Catalysis. Roč. 65, č. 1-4 (2022), s. 40-58. ISSN 1022-5528. E-ISSN 1572-9028
Institutional support: RVO:68081707
Keywords : aqueous-solutions * proton-transfer * prebiotic synthesis * functional theory * ionic-diffusion * water ices
OECD category: Physical chemistry
Impact factor: 3.6, year: 2022
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s11244-021-01487-0
Permanent Link: http://hdl.handle.net/11104/0329955