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Simplified quantum chemistry methods to evaluate non‐linear optical properties of large systems.

Autor: Löffelsender, Sarah, Beaujean, Pierre, de Wergifosse, Marc

Publikováno v: WIREs: Computational Molecular Science; Jan/Feb2024, Vol. 14 Issue 1, p1-37, 37p

Cover Image, Volume 14, Issue 1.

Autor: Löffelsender, Sarah, Beaujean, Pierre, de Wergifosse, Marc

Publikováno v: WIREs: Computational Molecular Science; Jan/Feb2024, Vol. 14 Issue 1, p1-1, 1p

It's Complicated: On Relativistic Effects and Periodic Trends in the Melting and Boiling Points of the Group 11 Coinage Metals.

Autor: Löffelsender S; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany., Schwerdtfeger P; Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University, Auckland Campus, 0632 Auckland, New Zealand., Grimme S; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany., Mewes JM; Mulliken Center for Theoretical Chemistry, University of Bonn, Beringstr. 4, 53115 Bonn, Germany.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2022 Jan 12; Vol. 144 (1), pp. 485-494. Date of Electronic Publication: 2021 Dec 29.