Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Olejniczak, Malgorzata"'
Autor:
Focke, Kevin, De Santis, Matteo, Wolter, Mario, B, Jessica A. Martinez, Vallet, Valérie, Gomes, André Severo Pereira, Olejniczak, Małgorzata, Jacob, Christoph R.
Publikováno v:
J. Chem. Phys. 160, 162503 (2024)
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such as molecu
Externí odkaz:
http://arxiv.org/abs/2401.17925
Autor:
Olejniczak, Małgorzata, Tierny, Julien
Publikováno v:
Phys. Chem. Chem. Phys., 2023,25, 5942-5947
A novel strategy for extracting axial (AV) and toroidal (TV) vortices in the magnetically-induced current density (MICD) in molecular systems is introduced, and its pilot application to LiH molecule is demonstrated. It exploits differences in the top
Externí odkaz:
http://arxiv.org/abs/2212.08690
Nuclear Magnetic Resonance (NMR) shielding constants of transition metals in solvated complexes are computed at the relativistic density functional theory (DFT) level. The solvent effects evaluated with subsystem-DFT approaches are compared with the
Externí odkaz:
http://arxiv.org/abs/2106.00763
Autor:
Saue, Trond, Bast, Radovan, Gomes, Andre Severo Pereira, Jensen, Hans Jørgen Aagaard, Visscher, Lucas, Aucar, Ignacio Agustın, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Faßhauer, Elke, Fleig, Timo, Halbert, Loıc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K, Vidal, Marta L., Nayak, Malaya K, Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.
Publikováno v:
J. Chem. Phys. 152 (2020) 204104 (JCP Special Topic on Electronic Structure Software)
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including range-separated theory), multiconfigurational self-consistent-field, mult
Externí odkaz:
http://arxiv.org/abs/2002.06121
Publikováno v:
International Journal of Quantum Chemistry, e26207 (2020)
We investigate the ability of mechanical and electronic density functional theory (DFT)-based embedding approaches to describe the solvent effects on nuclear magnetic resonance (NMR) shielding constants of the $^{95}$Mo nucleus in the molybdate ion i
Externí odkaz:
http://arxiv.org/abs/1912.06192
Topological Data Analysis (TDA) is a powerful mathematical theory, largely unexplored in theoretical chemistry. In this work we demonstrate how TDA provides new insights into topological features of electron densities and reduced density gradients, b
Externí odkaz:
http://arxiv.org/abs/1908.00911
We report an implementation of the nuclear magnetic resonance (NMR) shielding ($\sigma$), isotope-independent indirect spin-spin coupling ($K$) and the magnetizability ($\xi$) tensors in the frozen density embedding (FDE) scheme using the four-compon
Externí odkaz:
http://arxiv.org/abs/1610.04280
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Publikováno v:
In Computational and Theoretical Chemistry 2011 970(1):54-60
Akademický článek
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