Search results
- 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 - 2.0540602 - BFÚ 2021 RIV US eng J - Journal Article
Smith, D. G. A. - Burns, L. A. - Simmonett, A. C. - Parrish, R. M. - Schieber, M. C. - Galvelis, R. - Kraus, P. - Kruse, Holger - Di Remigio, R. - Alenaizan, A. - James, A. M. - Lehtola, S. - Misiewicz, J. P. - Scheurer, M. - Shaw, R. A. - Schriber, J. B. - Xie, Y. - Glick, Z. L. - Sirianni, D. A. - O'Brien, J. S. - Waldrop, J. M. - Kumar, A. - Hohenstein, E. G. - Pritchard, B. P. - Brooks, B. R. - Schaefer, H. F. - Sokolov, A. - Patkowski, K. - DePrince, A. E. - Bozkaya, U. - King, R. A. - Evangelista, F. A. - Turney, J. M. - Crawford, T. D. - Sherrill, C. D.
PSI4 1.4: Open-source software for high-throughput quantum chemistry.
Journal of Chemical Physics. Roč. 152, č. 18 (2020), č. článku 184108. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA MŠMT EF15_003/0000477
Institutional support: RVO:68081707
Keywords : adapted perturbation-theory * density-functional theory * fragment potential method * coupled-cluster methods
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 3.488, year: 2020
Method of publishing: Open access
https://aip.scitation.org/doi/10.1063/5.0006002
Permanent Link: http://hdl.handle.net/11104/0318226 - 3.0524281 - ÚFCH JH 2021 RIV US eng J - Journal Article
Brandejs, Jan - Višňák, Jakub - Veis, Libor - Maté, M. - Legeza, Ö. - Pittner, Jiří
Toward DMRG-tailored coupled cluster method in the 4c-relativistic domain.
Journal of Chemical Physics. Roč. 152, č. 17 (2020), č. článku 174107. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR(CZ) GA18-24563S
Grant - others:Ga MŠk(CZ) LM2015070; GA MŠk(CZ) LM2015042; AV ČR(CZ) MTA-19-04
Program: Bilaterální spolupráce
Institutional support: RVO:61388955
Keywords : Dynamical correlation * Coupled-cluster methods * Dirac-Coulomb Hamiltonian
OECD category: Physical chemistry
Impact factor: 3.488, year: 2020
Method of publishing: Open access with time embargo
Permanent Link: http://hdl.handle.net/11104/0308652File Download Size Commentary Version Access 0524281.pdf 0 1.2 MB Publisher’s postprint open-access - 4.0396253 - ÚOCHB 2014 RIV FR eng J - Journal Article
Nachtigallová, Dana - Aquino, A. J. A. - Horn, S. - Lischka, H.
The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study.
Photochemical & Photobiological Sciences. Roč. 12, č. 8 (2013), s. 1496-1508. ISSN 1474-905X. E-ISSN 1474-9092
R&D Projects: GA ČR GAP208/12/1318; GA MŠMT(CZ) LH11021
Institutional support: RVO:61388963
Keywords : ultrafast internal-conversion * coupled-cluster methods * nucleic-acid bases * DNA double helices
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 2.939, year: 2013
Permanent Link: http://hdl.handle.net/11104/0224086 - 5.0346312 - ÚFCH JH 2011 RIV NL eng B - Monography
Čársky, Petr (ed.) - Paldus, J. (ed.) - Pittner, Jiří (ed.)
Recent Progress in Coupled Cluster Methods. Theory and Applications.
1. - Dordrecht: Springer, 2010. 657 s. Challenges and Advances in Comput. Chem. Phys, 11. ISBN 978-90-481-2884-6
Institutional research plan: CEZ:AV0Z40400503
Keywords : physical chemistry * coupled cluster methods
Subject RIV: CF - Physical ; Theoretical Chemistry
Permanent Link: http://hdl.handle.net/11104/0187380