Lars Goerigk

One-electron self-interaction error and its relationship to geometry and higher orbital occupation

Dale RR Lonsdale, Lars Goerigk

Journal article  |  2023  |  JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory (DFT) sees prominent use in computational chemistry and physics; however, problems due to the self-inter..

A photo-switchable molecular capsule: sequential photoinduced processes

Manjiri Choudhari, Jingjing Xu, Alasdair McKay, Clement Guerrin, Craig Forsyth, Howard Z Ma, Lars Goerigk, Richard AJ O'Hair, Antoine Bonnefont, Laurent Ruhlmann, Stephane Aloise, Chris Ritchie

Journal article  |  2022  |  CHEMICAL SCIENCE

The metastable trilacunary heteropolyoxomolybdate [PMo9O31(py)3]3- - {PMo9}; py = pyridine) and the ditopic pyridyl bearing diaryl..

Assessing Recent Time-Dependent Double-Hybrid Density Functionals on Doublet-Doublet Excitations.

Joshua Van Dijk, Marcos Casanova-Páez, Lars Goerigk

Journal article  |  2022  |  ACS Phys Chem Au

This work is the first thorough investigation of time-dependent double-hybrid density functionals (DHDFs) for the calculation of d..

Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models

Amy C Hancock, Lars Goerigk

Journal article  |  2022  |  RSC ADVANCES

Excimers are supramolecular systems whose binding strength is influenced by many factors that are ongoing challenges for computati..

A Convenient DFT-Based Strategy for Predicting Transition Temperatures of Valence Tautomeric Molecular Switches

Jett T Janetzki, F Zahra M Zahir, Robert W Gable, Wasinee Phonsri, Keith S Murray, Lars Goerigk, Colette Boskovic

Journal article  |  2021  |  INORGANIC CHEMISTRY

The ability to identify promising candidate switchable molecules computationally, prior to synthesis, represents a considerable ad..

Multifunctional Coordination Polymer Exhibiting Reversible Mechanical Motion Allowing Selective Uptake of Guests and Leading to Enhanced Electrical Conductivity

Robert W Elliott, Ashley L Sutton, Brendan F Abrahams, Deanna M D'Alessandro, Lars Goerigk, Carol Hua, Timothy A Hudson, Richard Robson, Keith F White

Journal article  |  2021  |  INORGANIC CHEMISTRY

A remarkably flexible, multifunctional, 2D coordination polymer exhibiting an unprecedented mode of reversible mechanical motion, ..

Time-Dependent Long-Range-Corrected Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling: A Comprehensive Analysis of Singlet-Singlet and Singlet-Triplet Excitation Energies

Marcos Casanova-Paez, Lars Goerigk

Journal article  |  2021  |  JOURNAL OF CHEMICAL THEORY AND COMPUTATION

Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double hybrids for singlet-singlet excitations by S..

Assessing the Applicability of the Geometric Counterpoise Correction in B2PLYP/Double-zeta Calculations for Thermochemistry, Kinetics, and Noncovalent Interactions

Nisha Mehta, Lars Goerigk

Journal article  |  2021  |  AUSTRALIAN JOURNAL OF CHEMISTRY

We present a proof-of-concept study of the suitability of Kruse and Grimme's geometric counterpoise correction (gCP) for basis set..

A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment

Dominique A Wappett, Lars Goerigk

Journal article  |  2021  |  THEORETICAL CHEMISTRY ACCOUNTS

We explore two significant factors on the outcomes of benchmark studies for enzymatically catalyzed reactions, namely the level of..

Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

Asim Najibi, Marcos Casanova-Paez, Lars Goerigk

Journal article  |  2021  |  JOURNAL OF PHYSICAL CHEMISTRY A

We investigate the effects of range separation of the exchange energy on electronic ground-state properties for recently published..