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- 1.0580139 - ÚFCH JH 2024 RIV US eng J - Journal Article
Demel, Ondřej - Brandejs, Jan - Lang, Jakub - Brabec, Jiří - Veis, Libor - Legeza, Ö. - Pittner, Jiří
Hilbert space multireference coupled cluster tailored by matrix product states.
Journal of Chemical Physics. Roč. 159, č. 22 (2023), č. článku 224115. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA18-24563S; GA ČR(CZ) GA19-01897S
Research Infrastructure: e-INFRA CZ II - 90254; e-INFRA CZ - 90140
Institutional support: RVO:61388955
Keywords : HOMO and LUMO * Hilbert-space multi-reference coupled-cluster method * Coupled-cluster methods
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0348905File Download Size Commentary Version Access 0580139.pdf 3 5.9 MB open access Publisher’s postprint open-access - 2.0576888 - ÚFCH JH 2024 RIV US eng J - Journal Article
Drwal, D. - Matoušek, Mikuláš - Golub, Pavlo - Tucholska, A. - Hapka, M. - Brabec, Jiří - Veis, Libor - Pernal, K.
Role of Spin Polarization and Dynamic Correlation in Singlet–Triplet Gap Inversion of Heptazine Derivatives.
Journal of Chemical Theory and Computation. Roč. 19, č. 21 (2023), s. 7606-7616. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR GF23-04302L
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388955
Keywords : Energy * Determinants * Quantum mechanics
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0346286File Download Size Commentary Version Access 0576888.pdf 0 5.9 MB open access Publisher’s postprint open-access - 3.0573656 - ÚFCH JH 2024 RIV US eng J - Journal Article
Mutlu, E. - Panyala, A. - Gawande, N. - Bagusetty, A. - Glabe, J. - Kim, J. - Kowalski, K. - Bauman, N. P. - Peng, B. - Pathak, H. - Brabec, Jiří - Krishnamoorthy, S.
TAMM: Tensor algebra for many-body methods.
Journal of Chemical Physics. Roč. 159, č. 2 (2023), č. článku 024801. ISSN 0021-9606. E-ISSN 1089-7690
Institutional support: RVO:61388955
Keywords : tensor algebra operations * computational chemistry * Tensor algebra for many-body methods
OECD category: Physical chemistry
Impact factor: 4.4, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0344045File Download Size Commentary Version Access 0573656.pdf 0 6.1 MB open access Publisher’s postprint open-access - 4.0566845 - ÚFCH JH 2024 RIV NL eng J - Journal Article
Golub, Pavlo - Antalík, Andrej - Beran, Pavel - Brabec, Jiří
Mutual information prediction for strongly correlated systems.
Chemical Physics Letters. Roč. 813, FEB 2023 (2023), č. článku 140297. ISSN 0009-2614. E-ISSN 1873-4448
R&D Projects: GA ČR(CZ) GJ19-13126Y
Institutional support: RVO:61388955
Keywords : DMRG * Quantum chemistry * Mutual information * Strong correlation * Machine learning
OECD category: Physical chemistry
Impact factor: 2.8, year: 2022
Method of publishing: Limited access
Permanent Link: https://hdl.handle.net/11104/0338119File Download Size Commentary Version Access 0566845.pdf 1 2.2 MB Publisher’s postprint require - 5.0561260 - FZÚ 2023 RIV US eng J - Journal Article
Biswas, K. - Urbani, M. - Sánchez-Grande, A. - Soler Polo, Diego Manuel - Lauwaet, K. - Matěj, Adam - Mutombo, Pingo - Veis, Libor - Brabec, Jiří - Pernal, K. - Gallego, J. M. - Miranda, R. - Écija, D. - Jelínek, Pavel - Torres, T. - Urgel, J. I.
Interplay between π-conjugation and exchange magnetism in one-dimensional porphyrinoid polymers.
Journal of the American Chemical Society. Roč. 144, č. 28 (2022), s. 12725-12731. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GX20-13692X; GA ČR(CZ) GJ19-13126Y
Grant - others:AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Research Infrastructure: CzechNanoLab - 90110
Institutional support: RVO:68378271 ; RVO:61388955
Keywords : nc-AFM * on surface chemistry * polymers
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Physical chemistry (UFCH-W)
Impact factor: 15, year: 2022
Method of publishing: Open access
Permanent Link: https://hdl.handle.net/11104/0333953File Download Size Commentary Version Access 0561260.pdf 2 5.2 MB CC Licence Publisher’s postprint open-access - 6.0552754 - ÚFCH JH 2023 RIV US eng J - Journal Article
Mejuto-Zaera, C. - Tzeli, D. - Williams-Young, D. B. - Tubman, N. - Matoušek, Mikuláš - Brabec, Jiří - Veis, Libor - Xantheas, S. - de Jong, W. A.
The Effect of Geometry, Spin, and Orbital Optimization in Achieving Accurate, Correlated Results for Iron-Sulfur Cubanes.
Journal of Chemical Theory and Computation. Roč. 18, č. 2 (2022), s. 687-702. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ18-18940Y
Research Infrastructure: IT4Innovations - 90070
Institutional support: RVO:61388955
Keywords : matrix renormalization-group * density-functional theory * electronic-structure * quantum-theory * ab-initio * photoelectron-spectroscopy * configuration-interaction * cluster biosynthesis * angstrom resolution * synthetic analogs
OECD category: Physical chemistry
Impact factor: 5.5, year: 2022
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0327863File Download Size Commentary Version Access 0552754.pdf 1 2.8 MB Publisher’s postprint require 0552754preprint.pdf 1 2.7 MB Author´s preprint open-access - 7.0549095 - FZÚ 2022 RIV US eng J - Journal Article
Mallada Faes, Benjamin Jose - De La Torre Cerdeño, Bruno - Mendieta Moreno, Jesús Ignacio - Nachtigallová, Dana - Matěj, Adam - Matoušek, Mikuláš - Mutombo, Pingo - Brabec, Jiří - Veis, Libor - Cadart, T. - Kotora, M. - Jelínek, Pavel
On-surface strain-driven synthesis of nonalternant non-benzenoid aromatic compounds containing four- to eight-membered rings.
Journal of the American Chemical Society. Roč. 143, č. 36 (2021), s. 14694-14702. ISSN 0002-7863. E-ISSN 1520-5126
R&D Projects: GA ČR(CZ) GX20-13692X; GA MŠMT LM2018110; GA ČR(CZ) GX19-27454X; GA ČR(CZ) GJ18-18940Y
Grant - others:AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Institutional support: RVO:68378271 ; RVO:61388963 ; RVO:61388955
Keywords : nc-AFM * on surface chemistry * nonalternant * non-benzenoid * aromatic * DMRG * STM
OECD category: Physical chemistry; Physical chemistry (UOCHB-X); Physical chemistry (UFCH-W)
Impact factor: 16.383, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/jacs.1c06168
Permanent Link: http://hdl.handle.net/11104/0325117File Download Size Commentary Version Access 0549095.pdf 5 6 MB Publisher’s postprint require - 8.0546397 - ÚFCH JH 2022 RIV US eng J - Journal Article
Golub, Pavlo - Antalík, Andrej - Veis, Libor - Brabec, Jiří
Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems.
Journal of Chemical Theory and Computation. Roč. 17, č. 10 (2021), s. 6053-6072. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ19-13126Y
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : MATRIX RENORMALIZATION-GROUP * DENSITY-FUNCTIONAL THEORY * MOLECULAR-STRUCTURE
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0322923File Download Size Commentary Version Access 0546397.pdf 1 8.4 MB Publisher’s postprint require 0546397preprint.pdf 0 8.3 MB Author´s preprint open-access - 9.0541655 - FZÚ 2022 RIV US eng J - Journal Article
Su, J. - Fan, W. - Mutombo, Pingo - Peng, X. - Song, S.T. - Ondráček, Martin - Golub, Pavlo - Brabec, Jiří - Veis, Libor - Telychko, M. - Jelínek, Pavel - Wu, J. - Lu, J.
On-surface synthesis and characterization of [7]triangulene quantum ring.
Nano Letters. Roč. 21, č. 1 (2021), s. 861-867. ISSN 1530-6984. E-ISSN 1530-6992
R&D Projects: GA ČR(CZ) GJ18-18940Y
Grant - others:AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Institutional support: RVO:68378271 ; RVO:61388955
Keywords : nc-AFM * DFT * DMRG * on-surface chemistry
OECD category: Condensed matter physics (including formerly solid state physics, supercond.); Physical chemistry (UFCH-W)
Impact factor: 12.262, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.nanolett.0c04627
Permanent Link: http://hdl.handle.net/11104/0319189File Download Size Commentary Version Access 0541655.pdf 4 5.4 MB Publisher’s postprint require - 10.0539682 - FZÚ 2021 RIV US eng J - Journal Article
Wäckerlin, Christian - Gallardo Caparrós, Aurelio Jesús - Mairena, A. - Baljozovic, M. - Cahlík, Aleš - Antalík, Andrej - Brabec, Jiří - Veis, Libor - Nachtigallová, Dana - Jelínek, Pavel - Ernst, Karl-Heinz
On-surface hydrogenation of buckybowls: from curved aromatic molecules to planar non-Kekulé aromatic hydrocarbons.
ACS Nano. Roč. 14, č. 12 (2020), s. 16735-16742. ISSN 1936-0851. E-ISSN 1936-086X
R&D Projects: GA MŠMT LM2018110; GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GA18-09914S
Grant - others:AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Institutional support: RVO:68378271 ; RVO:61388955 ; RVO:61388963
Keywords : nc-AFM * Non-Kekulé aromatic hydrocarbons * DFT * on-surface chemistry
OECD category: Physical chemistry; Physical chemistry (UFCH-W); Physical chemistry (UOCHB-X)
Impact factor: 15.881, year: 2020
Method of publishing: Limited access
https://doi.org/10.1021/acsnano.0c04488
Permanent Link: http://hdl.handle.net/11104/0317395File Download Size Commentary Version Access 0539682preprint.pdf 10 4.1 MB Author´s preprint open-access