Zobrazeno 1 - 10
of 16
pro vyhledávání: '"Dmitry Ganyushin"'
Autor:
Ruonan Wang, Lipeng Wan, Jean-Luc Vay, Scott Klasky, Jieyang Chen, Ian Foster, Todd Munson, Dmitry Ganyushin, Axel Huebl, Ana Gainaru, Xin Liang, Kesheng Wu, Junmin Gu, Norbert Podhorszki, Franz Poeschel
Publikováno v:
IEEE Transactions on Parallel and Distributed Systems, vol 33, iss 4
IEEE Transactions on Parallel and Distributed Systems 33(2022), 878-890
IEEE Transactions on Parallel and Distributed Systems 33(2022), 878-890
The applications being developed within the U.S. Exascale Computing Project (ECP) to run on imminent Exascale computers will generate scientific results with unprecedented fidelity and record turn-around time. Many of these codes are based on particl
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3745e2c84e30d9d142f8715e69e53f4a
https://escholarship.org/uc/item/0s74p189
https://escholarship.org/uc/item/0s74p189
Autor:
Scott Klasky, Matthew Wolf, Berk Geveci, Lipeng Wan, Dmitry Ganyushin, Jong Choi, Jeremy Logan, E. Suchyta, Jieyang Chen, Kshitij Mehta, Norbert Podhorszki, Nicholas Thompson, Hank Childs, Steven Walton, Xin Liang, David Pugmire, James Kress, Caitlin Ross, Nicole Marsaglia, Mark Kim
Publikováno v:
Communications in Computer and Information Science ISBN: 9783030633929
SMC
SMC
One of the primary challenges facing scientists is extracting understanding from the large amounts of data produced by simulations, experiments, and observational facilities. The use of data across the entire lifetime ranging from real-time to post-h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d8a7b37988ebde10b4593d96e4b26e4b
https://doi.org/10.1007/978-3-030-63393-6_11
https://doi.org/10.1007/978-3-030-63393-6_11
Autor:
Nathalie Guihéry, Kanthen Sivalingam, Frank Neese, Rémi Maurice, Coen de Graaf, Dmitry Ganyushin
Publikováno v:
Inorganic Chemistry
Inorganic Chemistry, American Chemical Society, 2011, 50 (13), pp.6229-36. ⟨10.1021/ic200506q⟩
Inorganic Chemistry, American Chemical Society, 2011, 50 (13), pp.6229-36. ⟨10.1021/ic200506q⟩
International audience; The zero-field splitting of the copper acetate monohydrate complex is studied using wave function based calculations. The anisotropy parameters extracted from highly correlated methods are in excellent agreement with the most
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::25c25349e76ef39b090ed079cf87a21d
https://doi.org/10.1021/ic200506q
https://doi.org/10.1021/ic200506q
Publikováno v:
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (39), pp.10750-10758. ⟨10.1021/jp107823s⟩
Journal of Physical Chemistry A, American Chemical Society, 2010, 114 (39), pp.10750-10758. ⟨10.1021/jp107823s⟩
This paper presents a detailed evaluation of the performance of density functional theory (DFT) as well as complete active space self-consistent field (CASSCF)-based methods (CASSCF and second-order N-electron valence state perturbation theory, NEVPT
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14a013ff354f7d89cc873343b37e35fd
https://doi.org/10.1021/jp107823s
https://doi.org/10.1021/jp107823s
Publikováno v:
Coordination Chemistry Reviews. 251:288-327
In this review some advanced aspects of the theoretical methods for the calculation of transition metal optical spectra with ab initio methods are discussed. Density functional theory (DFT) based methods are not covered. A brief introduction into the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2bf8880ab3404c2d149415854f9d03b9
https://doi.org/10.1016/j.ccr.2006.05.019
https://doi.org/10.1016/j.ccr.2006.05.019
Autor:
Dimitrios A. Pantazis, Dmitry Ganyushin, Frank Neese, Kantharuban Sivalingam, Mihail Atanasov
A theoretical, computational, and conceptual framework for the interpretation and prediction of the magnetic anisotropy of transition metal complexes with orbitally degenerate or orbitally nearly degenerate ground states is explored. The treatment is
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e6742e290fe10318f2a7a37c86500714
http://doc.rero.ch/record/27936/files/ata_daf_sm.pdf
http://doc.rero.ch/record/27936/files/ata_daf_sm.pdf
Autor:
Dmitry Ganyushin, Jean-Baptiste Rota, Frank Neese, Hélène Bolvin, Trond Saue, Timo Fleig, Stefan Knecht
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩
Rota, J-B, Knecht, S, Fleig, T, Ganyushin, D, Saue, T, Neese, F & Bolvin, H 2011, ' Zero Field Splitting of the chalcogen diatomics using relativistic correlated wave-function methods ', Journal of Chemical Physics, vol. 135, no. 114106 . https://doi.org/10.1063/1.3636084
Journal of Chemical Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩
Journal of Chemical Physics, American Institute of Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩
Rota, J-B, Knecht, S, Fleig, T, Ganyushin, D, Saue, T, Neese, F & Bolvin, H 2011, ' Zero Field Splitting of the chalcogen diatomics using relativistic correlated wave-function methods ', Journal of Chemical Physics, vol. 135, no. 114106 . https://doi.org/10.1063/1.3636084
Journal of Chemical Physics, 2011, 135 (11), pp.114106. ⟨10.1063/1.3636084⟩
The spectrum arising from the (π*)2 configuration of the chalcogen dimers, namely the X21, a2 and b0+ states, is calculated using Wave-Function Theory (WFT) based methods. Two-component (2c) and four-component (4c) MultiReference Configuration Inter
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::34d5f7c5ef49ddf0c34e0948c759190c
https://hal.archives-ouvertes.fr/hal-00760776/document
https://hal.archives-ouvertes.fr/hal-00760776/document
Publikováno v:
Structure and Bonding ISBN: 9783642273773
Recent developments in AI methods for strongly correlated electronic systems and their implementations in highly efficient quantum chemistry programs allow one to calculate – from first principles – the spectroscopic and magnetic properties of tr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c3d4dede81e3f21f64490331a631e1e0
https://doi.org/10.1007/430_2011_57
https://doi.org/10.1007/430_2011_57
Publikováno v:
Dalton transactions (Cambridge, England : 2003). (30)
A newly developed multireference (MR) ab initio method for the calculation of magnetic circular dichroism (MCD) spectra was calibrated through the calculation of the ground- and excited state properties of seven high-spin (S = 3/2) Co(II) complexes.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c28a04c866926791e181e9ee2cdd9534
https://pubmed.ncbi.nlm.nih.gov/19623403
https://pubmed.ncbi.nlm.nih.gov/19623403
Autor:
Frank Neese, Eric L. Klein, Dmitry Ganyushin, Christoph Riplinger, John H. Enemark, Kayunta Johnson-Winters, Andrei V. Astashkin
Publikováno v:
Inorganic chemistry. 48(11)
Electron spin echo envelope modulation (ESEEM) investigations were carried out on samples of the low-pH (lpH) form of vertebrate sulfite oxidase (SO) prepared with (35)Cl- and (37)Cl-enriched buffers, as well as with buffer containing the natural abu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2bb3264c909577a20fce9a5ba110c4f3
https://pubmed.ncbi.nlm.nih.gov/19402624
https://pubmed.ncbi.nlm.nih.gov/19402624