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  1. 1.
    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/11104/0338119
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  2. 2.
    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/11104/0322923
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  3. 3.
    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/11104/0317395
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  4. 4.
    0531416 - ÚFCH JH 2021 RIV GB eng J - Journal Article
    Antalík, Andrej - Nachtigallová, Dana - Lo, Rabindranath - Matoušek, Mikuláš - Lang, Jakub - Legeza, Ö. - Pittner, Jiří - Hobza, Pavel - Veis, Libor
    Ground state of the Fe(ii)-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study.
    Physical Chemistry Chemical Physics. Roč. 22, č. 30 (2020), s. 17033-17037. ISSN 1463-9076. E-ISSN 1463-9084
    R&D Projects: GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GX19-27454X
    Institutional support: RVO:61388955 ; RVO:61388963
    Keywords : Fe(II)-porphyrins * DFT
    OECD category: Physical chemistry; Physical chemistry (UOCHB-X)
    Impact factor: 3.676, year: 2020
    Method of publishing: Limited access
    Permanent Link: http://hdl.handle.net/11104/0310396
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  5. 5.
    0524283 - ÚFCH JH 2021 RIV US eng J - Journal Article
    Lang, Jakub - Antalík, Andrej - Veis, Libor - Brandejs, Jan - Brabec, Jiří - Legeza, Ö. - Pittner, Jiří
    Near-Linear Scaling in DMRG-Based Tailored Coupled Clusters: An Implementation of DLPNO-TCCSD and DLPNO-TCCSD(T).
    Journal of Chemical Theory and Computation. Roč. 16, č. 5 (2020), s. 3028-3040. ISSN 1549-9618. E-ISSN 1549-9626
    R&D Projects: GA ČR(CZ) GA18-24563S; GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA MŠMT(CZ) LTAUSA17033
    Grant - others:Ga MŠk(CZ) LM2015070; AV ČR(CZ) MTA-19-04
    Program: Bilaterální spolupráce
    Institutional support: RVO:61388955
    Keywords : Energy * Basis sets * Quantum mechanics * Chemical calculations
    OECD category: Physical chemistry
    Impact factor: 6.006, year: 2020
    Method of publishing: Limited access
    Permanent Link: http://hdl.handle.net/11104/0308654
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  6. 6.
    0517569 - ÚFCH JH 2020 RIV US eng J - Journal Article
    Antalík, Andrej - Veis, Libor - Brabec, Jiří - Demel, Ondřej - Legeza, Ö. - Pittner, Jiří
    Toward the efficient local tailored coupled cluster approximation and the peculiar case of oxo-Mn(Salen).
    Journal of Chemical Physics. Roč. 151, č. 8 (2019), č. článku 084112. ISSN 0021-9606. E-ISSN 1089-7690
    R&D Projects: GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA MŠMT(CZ) LTAUSA17033
    Institutional support: RVO:61388955
    Keywords : matrix renormalization-group * multireference perturbation-theory * correlated molecular calculations * consistent basis-sets * gaussian-basis sets * ab-initio * configuration-interaction * electronic states * equations * moments
    OECD category: Physical chemistry
    Impact factor: 2.991, year: 2019
    Method of publishing: Limited access
    Permanent Link: http://hdl.handle.net/11104/0302897
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  7. 7.
    0517392 - ÚFCH JH 2020 RIV US eng J - Journal Article
    Faulstich, F. M. - Mate, M. - Laestadius, A. - Csirik, M. A. - Veis, Libor - Antalík, Andrej - Brabec, Jiří - Schneider, R. - Pittner, Jiří - Kvaal, S. - Legeza, Ö.
    Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer.
    Journal of Chemical Theory and Computation. Roč. 15, č. 4 (2019), s. 2206-2220. ISSN 1549-9618. E-ISSN 1549-9626
    R&D Projects: GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GA18-24563S; GA MŠMT(CZ) LTAUSA17033
    Institutional support: RVO:61388955
    Keywords : multireference coupled-cluster * matrix renormalization-group * wigner perturbation-theory * brillouin-wigner * fock-space * configuration-interaction * model * single * formalism * implementation
    OECD category: Physical chemistry
    Impact factor: 5.011, year: 2019
    Method of publishing: Limited access
    Permanent Link: http://hdl.handle.net/11104/0302709
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    0517392.pdf61.4 MBopen accessPublisher’s postprintopen-access
     
     
  8. 8.
    0494028 - ÚOCHB 2019 RIV DE eng J - Journal Article
    Nachtigallová, Dana - Antalík, Andrej - Lo, Rabindranath - Sedlák, Robert - Manna, Debashree - Tuček, J. - Ugolotti, J. - Veis, Libor - Legeza, Ö. - Pittner, Jiří - Zbořil, R. - Hobza, Pavel
    An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment.
    Chemistry - A European Journal. Roč. 24, č. 51 (2018), s. 13413-13417. ISSN 0947-6539. E-ISSN 1521-3765
    R&D Projects: GA MŠMT(CZ) LM2015073; GA ČR(CZ) GA16-16959S; GA ČR GA16-12052S; GA ČR(CZ) GJ18-18940Y; GA ČR(CZ) GA18-24563S
    Institutional support: RVO:61388963 ; RVO:61388955
    Keywords : density functional calculations * iron * magnetism * Mössbauer spectroscopy * SQUID measurements
    OECD category: Physical chemistry; Physical chemistry (UFCH-W)
    Impact factor: 5.160, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0287272
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  9. 9.
    0489863 - ÚFCH JH 2019 RIV US eng J - Journal Article
    Veis, Libor - Antalík, Andrej - Legeza, Ö. - Alavi, A. - Pittner, Jiří
    The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies.
    Journal of Chemical Theory and Computation. Roč. 14, č. 5 (2018), s. 2439-2445. ISSN 1549-9618. E-ISSN 1549-9626
    R&D Projects: GA ČR GA16-12052S; GA MŠMT(CZ) LTAUSA17033
    Grant - others:Ga MŠk(CZ) LM2015070; AV ČR(CZ) MTA-16-05
    Program: Bilaterální spolupráce
    Institutional support: RVO:61388955
    Keywords : MATRIX RENORMALIZATION-GROUP * SINGLE-REFERENCE FORMALISM * GROUND-STATE TRIPLET
    OECD category: Physical chemistry
    Impact factor: 5.313, year: 2018
    Permanent Link: http://hdl.handle.net/11104/0284183
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  10. 10.
    0484081 - ÚFCH JH 2018 US eng J - Journal Article
    Veis, Libor - Antalík, Andrej - Brabec, Jiří - Neese, F. - Legeza, Ö. - Pittner, Jiří
    Correction to Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions.
    Journal of Physical Chemistry Letters. Roč. 8, č. 1 (2017), s. 291-291. ISSN 1948-7185
    Institutional support: RVO:61388955
    Keywords : correction * coupled cluster method * Matrix Product State Wave Functions
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 8.709, year: 2017
    Permanent Link: http://hdl.handle.net/11104/0279277
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