Search results
- 1.0552754 - 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 - 2.0549095 - 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 - 3.0548171 - ÚFCH JH 2022 RIV US eng J - Journal Article
Beran, Pavel - Matoušek, Mikuláš - Hapka, M. - Pernal, K. - Veis, Libor
Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection.
Journal of Chemical Theory and Computation. Roč. 17, č. 12 (2021), s. 7575-7585. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ18-18940Y
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : density matrix renormalization group (DMRG) method * wave function * chemical calculation
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0324280File Download Size Commentary Version Access 0548171.pdf 1 1.1 MB Publisher’s postprint require 0548171preprint.pdf 0 1 MB Author´s preprint open-access - 4.0541655 - 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 - 5.0539682 - 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 - 6.0539511 - ÚFCH JH 2022 RIV US eng J - Journal Article
Barcza, Gergely - Ivády, V. - Szilvási, T. - Vörös, M. - Veis, Libor - Gali, A. - Legeza, Ö.
DMRG on Top of Plane-Wave Kohn-Sham Orbitals: A Case Study of Defected Boron Nitride.
Journal of Chemical Theory and Computation. Roč. 17, č. 2 (2021), s. 1143-1154. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GJ18-18940Y
Institutional support: RVO:61388955
Keywords : DMRG * Kohn-Sham orbitals * bprpn nitride
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0317244File Download Size Commentary Version Access 0539511.pdf 1 1.5 MB Publisher’s postprint require 0539511preprint.pdf 0 1 MB Author´s preprint open-access - 7.0537008 - ÚFCH JH 2022 RIV US eng J - Journal Article
Brabec, Jiří - Brandejs, Jan - Kowalski, K. - Xantheas, S. - Legeza, Ö. - Veis, Libor
Massively parallel quantum chemical density matrix renormalization group method.
Journal of Computational Chemistry. Roč. 42, č. 8 (2021), s. 534-455. ISSN 0192-8651. E-ISSN 1096-987X
R&D Projects: GA ČR(CZ) GJ18-18940Y
Grant - others:Ga MŠk(CZ) LM2015070
Institutional support: RVO:61388955
Keywords : dmrg * massive parallelization * mpi * quantum chemistry * strong correlation
OECD category: Physical chemistry
Impact factor: 3.672, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0314770File Download Size Commentary Version Access 0537008.pdf 4 2.1 MB Publisher’s postprint require 0537008preprint.pdf 1 2.2 MB Author´s preprint open-access - 8.0537007 - ÚFCH JH 2022 RIV US eng J - Journal Article
Sánchez-Grande, A. - Urgel, J. I. - Veis, Libor - Edalatmanesh, Shayan - Santos, J. - Lauwaet, K. - Mutombo, Pingo - Gallego, J. M. - Brabec, Jiří - Beran, Pavel - Nachtigallová, Dana - Miranda, R. - Martín, N. - Jelínek, Pavel - Écija, D.
Unravelling the Open-Shell Character of Peripentacene on Au(111).
Journal of Physical Chemistry Letters. Roč. 12, č. 1 (2021), s. 330-336. ISSN 1948-7185
R&D Projects: GA ČR(CZ) GA18-09914S; GA MŠMT LM2018110; GA ČR(CZ) GJ18-18940Y
Grant - others:AV ČR(CZ) AP1601
Program: Akademická prémie - Praemium Academiae
Institutional support: RVO:61388955 ; RVO:61388963 ; RVO:68378271
Keywords : Au(111) * polycyclic aromatic hydrocarbons * open-shell character
OECD category: Physical chemistry; Physical chemistry (FZU-D); Physical chemistry (UOCHB-X)
Impact factor: 6.888, year: 2021
Method of publishing: Limited access
Permanent Link: http://hdl.handle.net/11104/0314769File Download Size Commentary Version Access 0537007.pdf 5 2.9 MB Publisher’s postprint require - 9.0531416 - 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 - 10.0524283 - 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