Search results
- 1.0560737 - 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. 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 - 2.0558477 - 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 - 3.0532111 - ÚOCHB 2021 RIV US eng J - Journal Article
Březina, Kryštof - Jungwirth, Pavel - Maršálek, O.
Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key.
Journal of Physical Chemistry Letters. Roč. 11, č. 15 (2020), s. 6032-6038. ISSN 1948-7185
R&D Projects: GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : benzene radical anion * ab initio molecular dynamics * liquid ammonia
OECD category: Physical chemistry
Impact factor: 6.475, year: 2020
Method of publishing: Limited access
https://pubs.acs.org/doi/10.1021/acs.jpclett.0c01505
Permanent Link: http://hdl.handle.net/11104/0310710 - 4.0523810 - ÚOCHB 2021 RIV US eng J - Journal Article
Šebesta, F. - Šebera, Jakub - Sychrovský, Vladimír - Tanaka, Y. - Burda, J. V.
QM and QM/MM umbrella sampling MD study of the formation of Hg(II)–thymine bond: Model for evaluation of the reaction energy profiles in solutions with constant pH.
Journal of Computational Chemistry. Roč. 41, č. 16 (2020), s. 1509-1520. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR(CZ) GA18-14990S
Institutional support: RVO:61388963
Keywords : ab initio molecular dynamics (MD) simulations * metal–NA base interactions * QM/MM calculations * thermodynamics
OECD category: Physical chemistry
Impact factor: 3.376, year: 2020
Method of publishing: Limited access
https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26194
Permanent Link: http://hdl.handle.net/11104/0308102 - 5.0468719 - MBÚ 2017 RIV US eng J - Journal Article
Kroutil, O. - Minofar, Babak - Kabeláč, M.
Structure and dynamics of solvated hydrogenoxalate and oxalate anions: theoretical study.
Journal of Molecular Modeling. Roč. 22, č. 9 (2016), s. 210. ISSN 1610-2940. E-ISSN 0948-5023
Institutional support: RVO:61388971
Keywords : Ab initio molecular dynamics * oxalic acid anions * Potential energy surface
Subject RIV: EE - Microbiology, Virology
Impact factor: 1.425, year: 2016
Permanent Link: http://hdl.handle.net/11104/0267389 - 6.0458668 - ÚOCHB 2017 RIV US eng J - Journal Article
Allolio, Christoph - Baxová, Katarína - Vazdar, M. - Jungwirth, Pavel
Guanidinium Pairing Facilitates Membrane Translocation.
Journal of Physical Chemistry B. Roč. 120, č. 1 (2016), s. 143-153. ISSN 1520-6106. E-ISSN 1520-5207
R&D Projects: GA ČR GA13-06181S
Institutional support: RVO:61388963
Keywords : ab initio molecular dynamics * guanidinium * like charge pairing * membrane
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.177, year: 2016
Permanent Link: http://hdl.handle.net/11104/0258911 - 7.0439875 - ÚFCH JH 2015 RIV US eng C - Conference Paper (international conference)
Pederzoli, Marek - Pittner, Jiří - Barbatti, M. - Lischka, H.
Cis-trans photoisomerization of azobenzene upon excitation to the S-1 state: An ab initio molecular dynamics and QM/MM study.
Proceedings of SPIE. NANOENGINEERING: FABRICATION, PROPERTIES, OPTICS, AND DEVICES IX. Bellingham: SPIE-INT SOC OPTICAL ENGINEERING, 2012 - (Dobisz, E.; Eldada, L.), s. 846318. ISBN 978-0-8194-9180-0.
[Conference on Nanoengineering - Fabrication, Properties, Optics, and Devices /9./. San Diego (US), 14.08.2012-16.08.2012]
Institutional support: RVO:61388955
Keywords : azobenzene * ab initio molecular dynamics * excited states
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0243094 - 8.0437578 - ÚOCHB 2015 CZ eng A - Abstract
Jungwirth, Pavel
Unraveling the complex nature of the hydrated electron.
Liblice 2014. 49th Advances in Organic, Bioorganic and Pharmaceutical Chemistry. Praha: Czech Chemical Society, 2014. s. 15.
[Liblice 2014. Advances in Organic, Bioorganic and Pharmaceutical Chemistry /49./. 07.11.2014-09.11.2014, Lázně Bělohrad]
Institutional support: RVO:61388963
Keywords : hydrated electron * solvation * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0241233 - 9.0436447 - FZÚ 2015 RIV GB eng J - Journal Article
Wang, D. - Hlinka, Jiří - Bokov, A.A. - Ye, Z. -G. - Ondrejkovič, Petr - Petzelt, Jan - Bellaiche, L.
Fano resonance and dipolar relaxation in lead-free relaxors.
Nature Communications. Roč. 5, Nov (2014), s. 1-8. E-ISSN 2041-1723
R&D Projects: GA ČR GA13-15110S
Institutional support: RVO:68378271
Keywords : lead-free relaxor ferroelectrics * ab initio molecular dynamics * Fano resonance
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 11.470, year: 2014
http://www.nature.com/ncomms/2014/141105/ncomms6100/full/ncomms6100.html
Permanent Link: http://hdl.handle.net/11104/0240188 - 10.0432523 - ÚOCHB 2015 RIV GB eng J - Journal Article
Savolainen, J. - Uhlig, Frank - Ahmed, S. - Hamm, P. - Jungwirth, Pavel
Direct observation of the collapse of the delocalized excess electron in water.
Nature Chemistry. Roč. 6, č. 8 (2014), s. 697-701. ISSN 1755-4330. E-ISSN 1755-4349
R&D Projects: GA ČR GBP208/12/G016
Institutional support: RVO:61388963
Keywords : hydrated electron * THz spectroscopy * ab initio molecular dynamics
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 25.325, year: 2014
Permanent Link: http://hdl.handle.net/11104/0236876