Lars Goerigk

Global double hybrids do not work for charge transfer: A comment on "Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states".

Marcos Casanova-Páez, Lars Goerigk

Journal article  |  2021  |  Journal of Computational Chemistry

We comment on the results published by Ottochian et al. in J. Comput Chem. 2020, 41, 1242. Therein, the authors claim that the sec..

DFT-D4counterparts of leadingmeta-generalized-gradient approximation and hybrid density functionals for energetics and geometries

Asim Najibi, Lars Goerigk

Journal article  |  2020  |  Journal of Computational Chemistry

Previously, we introduced DFT-D3(BJ) variants of the B97M-V, ωB97X-V and ωB97M-V functionals and assessed them for the GMTKN55 dat..

Assessing the Tamm-Dancoff approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range corrected double-hybrid density functionals

Marcos Casanova-Paez, Lars Goerigk

Journal article  |  2020  |  The Journal of Chemical Physics

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Dale R Lonsdale, Lars Goerigk

Journal article  |  2020  |  Physical Chemistry Chemical Physics

The self-interaction error (SIE), i.e. unphysical interactions of electrons with themselves, has plagued developers and users of D..

Semi-conducting mixed-valent X(4)TCNQ(I-/II-)(X = H, F) charge-transfer complexes with C6H2(NH2)(4)

Ashley L Sutton, Brendan F Abrahams, Deanna M D'Alessandro, Lars Goerigk, Timothy A Hudson, Richard Robson, Pavel M Usov

Journal article  |  2020  |  Journal of Materials Chemistry C

The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems

Lars Goerigk, Marcos Casanova-Paez

Journal article  |  2020  |  Australian Journal of Chemistry: an international journal for chemical science

Clam-like Cyclotricatechylene-based Capsules: Identifying the Roles of Protonation State and Guests as well as the Drivers for Stability and (Anti-)Cooperativity

Nisha Mehta, Brendan F Abrahams, Lars Goerigk

Journal article  |  2020  |  Chemistry - An Asian Journal

Cyclotricatechylene (ctcH6 ) is a bowl-shaped macrocyclic compound that can be used as a building block for self-assembled capsule..

A Semiconducting Cationic Square-Grid Network with Fe-III Centers Displaying Unusual Dynamic Behavior

Timothy A Hudson, Ashley L Sutton, Brendan F Abrahams, Deanna M D'Alessandro, Casey G Davies, Lars Goerigk, Guy NL Jameson, Boujemaa Moubaraki, Keith S Murray, Richard Robson, Pavel M Usov, Guochun Yang

Journal article  |  2020  |  European Journal of Inorganic Chemistry

Cover Feature: A Semiconducting Cationic Square-Grid Network with FeIII Centers Displaying Unusual Dynamic Behavior (Eur. J. Inorg. Chem. 14/2020)

Timothy A Hudson, Ashley L Sutton, Brendan F Abrahams, Deanna M D'Alessandro, Casey G Davies, Lars Goerigk, Guy NL Jameson, Boujemaa Moubaraki, Keith S Murray, Richard Robson, Pavel M Usov, Guochun Yang

Journal article  |  2020  |  European Journal of Inorganic Chemistry

Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights (vol 123, pg 7057, 2019)

Dominique A Wappett, Lars Goerigk

Journal article  |  2020  |  The Journal of Physical Chemistry A