Zobrazeno 1 - 10
of 36
pro vyhledávání: '"Jiri Brabec"'
Publikováno v:
Frontiers in Chemistry, Vol 8 (2020)
We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vecto
Externí odkaz:
https://doaj.org/article/a28364fc052f41a39a4b127778b274ea
Publikováno v:
Aerospace, Vol 7, Iss 3, p 21 (2020)
Selection process of the propeller for short take-off and landing (STOL) category aircraft is described. The aim is to achieve the highest possible performance with fixed propeller, i.e., high maximal horizontal and cruise speed, short take-off and h
Externí odkaz:
https://doaj.org/article/28cb3ec5bd6148fe895be7b455d1bab2
Autor:
Pingo Mutombo, Nazario Martín, Dana Nachtigallová, Jiri Brabec, Koen Lauwaet, Rodolfo Miranda, José Santos, Ana Sánchez-Grande, José M. Gallego, José I. Urgel, Shayan Edalatmanesh, David Écija, Pavel Jelínek, Libor Veis, Pavel Beran
Publikováno v:
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
instname
Polycyclic aromatic hydrocarbons (PAHs) are a family of organic compounds comprising two or more fused aromatic rings which feature manifold applications in modern technology. Among these species, those presenting an open-shell magnetic ground state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::792791ac5ce4c692cc300f96c7bb38d8
https://doi.org/10.1021/acs.jpclett.0c02518
https://doi.org/10.1021/acs.jpclett.0c02518
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
Autor:
Kalyan Biswas, Maxence Urbani, Ana Sánchez-Grande, Diego Soler-Polo, Koen Lauwaet, Adam Matěj, Pingo Mutombo, Libor Veis, Jiri Brabec, Katarzyna Pernal, José M. Gallego, Rodolfo Miranda, David Écija, Pavel Jelínek, Tomás Torres, José I. Urgel
Publikováno v:
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
instname
The synthesis of novel polymeric materials with porphyrinoid compounds as key components of the repeating units attracts widespread interest from several scientific fields in view of their extraordinary variety of functional properties with potential
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8174ab80f9e94a318c07e4cd5d3a7858
http://hdl.handle.net/20.500.12614/3148
http://hdl.handle.net/20.500.12614/3148
Publikováno v:
Chemical Physics Letters. 813:140297
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::79567decc8a2287c2b8f3181966eb4fb
https://doi.org/10.1016/j.cplett.2023.140297
https://doi.org/10.1016/j.cplett.2023.140297
Publikováno v:
Journal of chemical theory and computation. 17(10)
Active space quantum chemical methods could provide very accurate description of strongly correlated electronic systems, which is of tremendous value for natural sciences. The proper choice of the active space is crucial but a nontrivial task. In thi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::857415fece43a07a19b7c2f0a0e170fc
https://pubmed.ncbi.nlm.nih.gov/34570505
https://pubmed.ncbi.nlm.nih.gov/34570505
Autor:
Mikulas Matoušek, Martin Kotora, Pavel Jelínek, Dana Nachtigallová, Timothée Cadart, Jiri Brabec, Adam Matěj, Benjamin Mallada, Bruno de la Torre, Jesús I. Mendieta-Moreno, Pingo Mutombo, Libor Veis
Publikováno v:
Journal of the American Chemical Society. 143(36)
The 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, employi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0007bee5ad2c287bcac04479bf85871e
https://pubmed.ncbi.nlm.nih.gov/34379396
https://pubmed.ncbi.nlm.nih.gov/34379396
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
Publikováno v:
Frontiers in Chemistry
Frontiers in Chemistry, Vol 8 (2020)
Frontiers in Chemistry, Vol 8 (2020)
We describe using the Newton Krylov method to solve the coupled cluster equation. The method uses a Krylov iterative method to compute the Newton correction to the approximate coupled cluster amplitude. The multiplication of the Jacobian with a vecto
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d6ed781dbd5385dbacd56bb4fa526045
https://doi.org/10.3389/fchem.2020.590184
https://doi.org/10.3389/fchem.2020.590184