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Journal of Chemical Theory and Computation|May 19, 2023
Accurate Ionization Potentials, Electron Affinities, and Band Gaps from the ωLH22t Range-Separated Local Hybrid Functional: No Tuning RequiredSusanne Fürst, Martin KauppThe Journal of Physical Chemistry Letters|June 30, 2026
Revisiting the C60ISO and iso-C60 Data Sets of Relative Energies for C60 IsomersMarc Reimann, Martin KauppInorganic Chemistry|January 3, 2023
Room-Temperature Stable Ln(II) Complexes Supported by 2,6-Diadamantyl Aryloxide LigandsLauren M Anderson-Sanchez, Jason M Yu, Joseph W Ziller, et al.Journal of Computational Chemistry|January 13, 2023
Libkrylov: A modular open-source software library for extremely large on-the-fly matrix computationsDmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, et al.The Journal of Physical Chemistry Letters|October 6, 2016
That Little Extra Kick: Nonadiabatic Effects in Acetaldehyde PhotodissociationJordan C Vincent, Mikko Muuronen, Kirk C Pearce, et al.Chemical Communications (Cambridge, England)|June 4, 2025
Four-electron oxidation and one-electron reduction of the bis(terphenylthiolate) U(II) complex, U(SAriPr6)2 [AriPr6 = C6H3-2,6-(C6H2-2,4,6-iPr3)2]Joshua D Queen, Eric Ma, Ahmadreza Rajabi, et al.Journal of the American Chemical Society|June 12, 2025
A Linear Metallocene of Sc(II) Supported by [C5Me4(SiMe2tBu)]1- LigandsJoseph Q Nguyen, Ahmadreza Rajabi, Anthony J Wang, et al.Journal of Chemical Theory and Computation|October 21, 2025
Assessment of Strong-Correlation Corrected Range-Separated Local Hybrid Functionals for Metalloenzyme ReactionsAndrew M M Kai, Tiffany T Nguyen, Robin GrotjahnThe Journal of Chemical Physics|November 29, 2014
Towards improved local hybrid functionals by calibration of exchange-energy densitiesAlexei V Arbuznikov, Martin KauppJournal of Chemical Theory and Computation|November 19, 2021
Extended Benchmark Set of Main-Group Nuclear Shielding Constants and NMR Chemical Shifts and Its Use to Evaluate Modern DFT MethodsCaspar Jonas Schattenberg, Martin KauppPageof 37