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- 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/11104/0338119File Download Size Commentary Version Access 0566845.pdf 1 2.2 MB Publisher’s postprint require - 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/11104/0322923File 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 - 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/11104/0317395File Download Size Commentary Version Access 0539682preprint.pdf 10 4.1 MB Author´s preprint open-access - 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/11104/0310396File Download Size Commentary Version Access 0531416.pdf 0 1.7 MB Publisher’s postprint require 0531416preprint.pdf 0 1.7 MB Author´s preprint open-access - 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/11104/0308654File Download Size Commentary Version Access 0524283.pdf 1 2.3 MB Publisher’s postprint require - 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/11104/0302897File Download Size Commentary Version Access 0517569.pdf 1 2.1 MB Publisher’s postprint require - 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/11104/0302709File Download Size Commentary Version Access 0517392.pdf 6 1.4 MB open access Publisher’s postprint open-access - 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/11104/0287272File Download Size Commentary Version Access 0494028.pdf 3 605.4 KB Publisher’s postprint require - 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/11104/0284183File Download Size Commentary Version Access 0489863.pdf 5 313.4 KB Publisher’s postprint require - 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/11104/0279277File Download Size Commentary Version Access 0484081.pdf 1 142.7 KB Publisher’s postprint require