Zobrazeno 1 - 5
of 5
pro vyhledávání: '"P. Bernát Szabó"'
Publikováno v:
Journal of Chemical Theory and Computation
A linear-scaling local second-order Møller-Plesset (MP2) method is presented for high-spin open-shell molecules based on restricted open-shell (RO) reference functions. The open-shell local MP2 (LMP2) approach inherits the iteration- and redundancy-
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::47e637de7b403e72333b6950bb6eccf7
http://europepmc.org/articles/PMC8154337
http://europepmc.org/articles/PMC8154337
Publikováno v:
Journal of Chemical Information and Modeling
Biblos-e Archivo. Repositorio Institucional de la UAM
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Biblos-e Archivo. Repositorio Institucional de la UAM
instname
The lack of conformational sampling in virtual screening projects can lead to inefficient results because many of the potential drugs may not be able to bind to the target protein during the static docking simulations. Here, we performed ensemble doc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::78748cc0b42d46a2ff926de4e3aa5a99
https://hdl.handle.net/10486/704574
https://hdl.handle.net/10486/704574
Akademický článek
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Autor:
P. Bernát Szabó, Arnout Ceulemans
Publikováno v:
The Journal of Chemical Physics. 153:174110
A threefold degenerate electronic state is Jahn-Teller unstable with respect to symmetry lowering distortions, which transform as the five quadrupolar modes. The solution of the corresponding vibronic Hamiltonian is constructed using the analytical m
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d1fa1e53fdea1369bd9c93e7b80be88c
https://doi.org/10.1063/5.0027040
https://doi.org/10.1063/5.0027040
Autor:
Klara Tarcsay Petrov, Mihály Kállay, László Gyevi-Nagy, Lóránt Szegedy, Bence Hégely, Ádám Ganyecz, Bence Ladóczki, József Csóka, P. Bernát Szabó, Dávid Mester, Péter Nagy, József Csontos, Gyula Samu, Máté Farkas, Zoltán Rolik, Pál D. Mezei, István Ladjánszki
Publikováno v:
The Journal of Chemical Physics. 152:074107
MRCC is a package of ab initio and density functional quantum chemistry programs for accurate electronic structure calculations. The suite has efficient implementations of both low- and high-level correlation methods, such as second-order Møller-Ple
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2af9d12e6f159c683c23c97654d7adc9
https://doi.org/10.1063/1.5142048
https://doi.org/10.1063/1.5142048