Search results

0579787 - MBÚ 2024 RIV DE eng J - Journal Article
Cupellini, L. - Qian, P. - Nguyen-Phan, T. C. - Gardiner, Alastair T. - Cogdell, R. J.
Quantum chemical elucidation of a sevenfold symmetric bacterial antenna complex.
Photosynthesis Research. Roč. 156, June 8 (2022), s. 75-87. ISSN 0166-8595. E-ISSN 1573-5079
Institutional support: RVO:61388971
Keywords : light-harvesting complex * bacteriochlorophyll energy-transfer * lh2 complexes * rhodopseudomonas-acidophila * optical-spectra * purple bacteria * spectroscopy * excitation * state * qm/mm * Light-harvesting * Pigment-protein complex * Quantum chemistry * Molecular dynamics * qm * mm * Excitons
OECD category: Biophysics
Impact factor: 3.7, year: 2022
Method of publishing: Open access
https://link.springer.com/article/10.1007/s11120-022-00925-8
Permanent Link: https://hdl.handle.net/11104/0348582

0556481 - ÚT 2023 RIV US eng J - Journal Article
Aminian, Ali - Celný, David - Mickoleit, E. - Jäger, A. - Vinš, Václav
Ideal Gas Heat Capacity and Critical Properties of HFE-Type Engineering Fluids: Ab Initio Predictions of C-p(ig), Modeling of Phase Behavior and Thermodynamic Properties Using Peng-Robinson and Volume-Translated Peng-Robinson Equations of State.
International Journal of Thermophysics. Roč. 43, č. 6 (2022), č. článku 87. ISSN 0195-928X. E-ISSN 1572-9567
R&D Projects: GA MŠMT(CZ) EF16_019/0000753; GA ČR(CZ) GA22-03380S
Institutional support: RVO:61388998
Keywords : hydrofluoroether * ideal gas heat capacity * Peng-Robinson equation of state * quantum chemistry * thermophysical properties
OECD category: Thermodynamics
Impact factor: 2.2, year: 2022
Method of publishing: Limited access
https://link.springer.com/article/10.1007/s10765-022-03006-z
Permanent Link: http://hdl.handle.net/11104/0331302

0553532 - ÚFM 2023 RIV CH eng J - Journal Article
Miháliková, Ivana - Pivoluska, M. - Plesch, M. - Friák, Martin - Nagaj, D. - Šob, Mojmír
The Cost of Improving the Precision of the Variational Quantum Eigensolver for Quantum Chemistry.
Nanomaterials. Roč. 12, č. 2 (2022), č. článku 243. E-ISSN 2079-4991
Institutional support: RVO:68081723
Keywords : optimization * noisy quantum processors * variational quantum eigensolver * quantum chemistry
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 5.3, year: 2022
Method of publishing: Open access
https://www.mdpi.com/2079-4991/12/2/243
Permanent Link: http://hdl.handle.net/11104/0330857

0543571 - ÚFCH JH 2022 RIV GB eng J - Journal Article
Bauman, N. P. - Chládek, J. - Veis, Libor - Pittner, Jiří - Kowalski, K.
Variational quantum eigensolver for approximate diagonalization of downfolded Hamiltonians using generalized unitary coupled cluster ansatz.
Quantum Science and Technology. Roč. 6, JUN 2021 (2021), č. článku 034008. ISSN 2058-9565. E-ISSN 2058-9565
R&D Projects: GA MŠMT(CZ) LTAUSA17033
Institutional support: RVO:61388955
Keywords : quantum chemistry * variational quantum eigensolver * generalized unitary coupled clusters
OECD category: Physical chemistry
Impact factor: 6.568, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0320757

0541711 - ÚOCHB 2022 RIV GB eng J - Journal Article
Lo, Rabindranath - Manna, Debashree - Hobza, Pavel
Tuning the P–C dative/covalent bond formation in R3P–C60 complexes by changing the R group.
Chemical Communications. Roč. 57, č. 27 (2021), s. 3363-3366. ISSN 1359-7345. E-ISSN 1364-548X
R&D Projects: GA ČR(CZ) GX19-27454X
Institutional support: RVO:61388963
Keywords : amines * quantum chemistry * quantum theory
OECD category: Physical chemistry
Impact factor: 6.065, year: 2021
Method of publishing: Limited access
https://doi.org/10.1039/D1CC00038A
Permanent Link: http://hdl.handle.net/11104/0319241