Zobrazeno 1 - 10 of 46 pro vyhledávání: '"Ireneusz Grabowski"'
1
Akademický článek
From simple molecules to nanotubes. Reliable predictions of ionization potentials from the ΔMP2-SCS methods
Autor: Szymon Śmiga, Sylwia Siecińska, Ireneusz Grabowski
Publikováno v: New Journal of Physics, Vol 22, Iss 8, p 083084 (2020)
The vertical ionization potentials for systems of various sizes, ranging from simple molecules, DNA/RNA bases, donor and acceptor organic molecular systems as well as nanotubes are calculated using the ΔMP2-SCS family of methods [Śmiga et al 2018 J
Externí odkaz: https://doaj.org/article/88822883996d447ab0af48d21d1e2a90
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3
Elektronická kniha
Advances in Methods and Applications of Quantum Systems in Chemistry, Physics, and Biology : Selected Proceedings of QSCP-XXV Conference (Toruń, Poland, June 2022)
Autor: Ireneusz Grabowski, Karolina Słowik, Jean Maruani, Erkki J. Brändas
This book contains peer-reviewed contributions based on talks presented at the 25th International Workshop on Quantum Systems in Chemistry, Physics, and Biology held in Toruń, Poland, in June 2022. The book reviews significant advances in concepts,
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4
Elektronická kniha
Polish Quantum Chemistry From Kołos to Now
Autor: Monika Musial, Ireneusz Grabowski
Polish Quantum Chemistry from Kolos to Now, Volume 87 provides a survey of contributions coauthored by Polish scientists working in Poland, and in European and American Universities. Sections in this release include Review: From the Kolos-Wolniewicz
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5
Spin-Component-Scaled ΔMP2 Parametrization: Toward a Simple and Reliable Method for Ionization Energies
Autor: Ireneusz Grabowski, Szymon Śmiga
Publikováno v: Journal of Chemical Theory and Computation. 14:4780-4790
A practical, accurate, and cost- and implementation-free method (ΔMP2-SOS(IP)) for the calculation of vertical ionization potentials is proposed. The simple method is based on a single-step, a diagonal, frequency-independent approximation to the sec
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e9e810bef6a13f4385642e7e6eeec3d6
https://doi.org/10.1021/acs.jctc.8b00638
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6
Self-consistent range-separated density-functional theory with second-order perturbative correction via the optimized-effective-potential method
Autor: Szymon Śmiga, Ireneusz Grabowski, Bastien Mussard, Julien Toulouse, Mateusz Witkowski
Publikováno v: Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, In press, ⟨10.1021/acs.jctc.9b00807⟩
We extend the range-separated double-hybrid RSH+MP2 method [J. G. Angyan et al., Phys. Rev. A 72, 012510 (2005)], combining long-range HF exchange and MP2 correlation with a short-range density functional, to a fully self-consistent version using the
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4dc5da20af0bdcad148565b4976af30
https://hal.sorbonne-universite.fr/hal-02420461
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8
Theab initiodensity functional theory applied for spin-polarized calculations
Autor: Ireneusz Grabowski, Eduardo Fabiano, Szymon Śmiga, Volodymyr Marusiak
Publikováno v: The Journal of Chemical Physics. 152:054109
We have performed a systematic and broad study of the performance of the ab initio OEP2-sc functional for spin-polarized systems, including the computation of ionization potentials and atomization and reaction energies of closed- and open-shell molec
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fde3089bfb24676c2f00aa755e5de7b
https://doi.org/10.1063/1.5128933
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9
Density-Based Analysis of Spin-Resolved MP2 Method
Autor: Ireneusz Grabowski, Szymon Śmiga, Mateusz Witkowski
The extensive study of the spin-resolved second-order Moller–Plesset method in the context of the electron density is performed. It was found the well-defined proportionality of the same- and opposite-spin parts of the MP2 correlated electronic den
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::31673c119b6895784c47e165a3c5ac0b
https://doi.org/10.1016/bs.aiq.2017.05.004
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10
Investigation of the exchange-correlation potential of functionals based on the adiabatic connection interpolation
Autor: Paola Gori-Giorgi, Sara Giarrusso, Ireneusz Grabowski, Timothy J. Daas, Eduardo Fabiano, Szymon Śmiga, Fabio Della Sala
Publikováno v: Journal of chemical theory and computation 15 (2019): 1006–1015. doi:10.1021/acs.jctc.8b01037
info:cnr-pdr/source/autori:Fabiano, Eduardo; Smiga, Szymon; Giarrusso, Sara; Daas, Timothy J.; Della Sala, Fabio; Grabowski, Ireneusz; Gori-Giorgi, Paola/titolo:Investigation of the Exchange-Correlation Potentials of Functionals Based on the Adiabatic Connection Interpolation/doi:10.1021%2Facs.jctc.8b01037/rivista:Journal of chemical theory and computation/anno:2019/pagina_da:1006/pagina_a:1015/intervallo_pagine:1006–1015/volume:15
Journal of Chemical Theory and Computation
We have studied the correlation potentials produced by various adiabatic connection models (ACM) for several atoms and molecules. The results have been compared to accurate reference potentials (coupled cluster and quantum Monte Carlo results) as wel
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf4c94fb048ab24576bfb8c29b0a6086
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