Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Mikuláš Matoušek"'
Publikováno v:
Journal of Chemical Theory and Computation. 17:7575-7585
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture strong elect
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1e2919ef111a629705ee325c936facbc
https://doi.org/10.1021/acs.jctc.1c00896
https://doi.org/10.1021/acs.jctc.1c00896
Autor:
Libor Veis, Rabindranath Lo, Dana Nachtigallová, Pavel Hobza, Mikuláš Matoušek, Jiří Pittner, Andrej Antalík, Örs Legeza, Jakub Lang
Publikováno v:
Physical Chemistry Chemical Physics. 22:17033-17037
Fe(II)-porphyrins (FeP) play an important role in many reactions relevant to material science and biological processes, due to their closely lying spin states. However, this small energetic separation also makes it challenging to establish the correc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25709d3652df3eb49b60ea7a5cf76e05
https://doi.org/10.1039/d0cp03086d
https://doi.org/10.1039/d0cp03086d
Autor:
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young, Norm M. Tubman, Mikuláš Matoušek, Jiri Brabec, Libor Veis, Sotiris S. Xantheas, Wibe A. de Jong
Publikováno v:
Journal of chemical theory and computation, vol 18, iss 2
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient conditions. This remarkable capability derives from a notoriously complex el
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::36ecd3067d64abc71ed102de6be45e00
https://escholarship.org/uc/item/41n5p08m
https://escholarship.org/uc/item/41n5p08m
Publikováno v:
The Journal of Chemical Physics. 158:054105
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to compute the dynamic correlation within the complete active space self-consistent field and density matrix renormalization group (DMRG) models. Practical realizati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9b5fc39c62813bc7a123aa547a31ebba
https://doi.org/10.1063/5.0131448
https://doi.org/10.1063/5.0131448
Autor:
Adam Matej, Bruno de la Torre, Martin Kotora, Jesús I. Mendieta-Moreno, Pingo Mutombo, Pavel Jelínek, Dana Nachtigalova, Jiri Brabec, Timothée Cadart, Mikuláš Matoušek, Libor Veis, Benjamin Mallada
Synthesis of polycyclic aromatic hydrocarbons containing various non-benzenoid rings remains a big challenge facing contemporary organic chemistry despite a considerable effort made over the last decades. Herein, we present a novel route, employing o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cd9113b062be84770efb59a0a4840a90
https://doi.org/10.26434/chemrxiv.13455908
https://doi.org/10.26434/chemrxiv.13455908