Lars Goerigk

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

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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..

CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions?

Nisha Mehta, Thomas Fellowes, Jonathan M White, Lars Goerigk

Journal article  |  2021  |  JOURNAL OF CHEMICAL THEORY AND COMPUTATION

We present the CHAL336 benchmark set-the most comprehensive database for the assessment of chalcogen-bonding (CB) interactions. Af..

The role of conformational heterogeneity in the excited state dynamics of linked diketopyrrolopyrrole dimers dagger

Siobhan J Bradley, Ming Chi, Jonathan M White, Christopher R Hall, Lars Goerigk, Trevor A Smith, Kenneth P Ghiggino

Journal article  |  2021  |  PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Diketopyrrolopyrrole (DPP) derivatives have been proposed for both singlet fission and energy upconversion as they meet the energe..

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-Paez, 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)ωB97X-V and ωB97M-V functionals and assessed them for the GMTKN55 database [Najibi and Goerigk..