Lars Goerigk

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Associate Professor

University of Melbourne

Australia

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About

Dr. Lars Goerigk is an Associate Professor at the University of Melbourne, Australia. His research focuses on valence tautomerism in cobalt-dioxolene complexes, non-covalent excited-state interactions, and the benchmarking of density functional theory methods for metalloenzyme reactions. Recent articles authored by Dr. Goerigk investigate various aspects of theoretical and computational chemistry, including the performance of spin-scaled double hybrids and the exploration of excited-state dimers.

Recent Grants

Grant: Close

Mixed valence coordination polymers and their electronic properties

Open Date: 2018-01-01

Close Date: 2020-12-31

Grant: Close

2017 RACI Physical Chemistry Division Lectureship

Open Date: 2017-03-01

Close Date: 2018-03-01

Grant: Close

Reliable prediction of molecular electronic excitation energies

Open Date: 2016-01-01

Close Date: 2016-12-01

Grant: Close

Dean of Science Engagement Grant

Open Date: 2015-07-01

Close Date: 2016-05-01

Grant: Close

Quantum-chemical optimisation of DNA structures and related compounds

Open Date: 2014-07-01

Close Date: 2015-06-01

Articles (18)

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2021

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2021

Collaborators (5)

Carol Hua

Senior Lecturer

University of Melbourne

AUSTRALIA

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Laurent Ruhlmann

institut de chimie moléculaire de reims umr cnrs 7312 université reims‐champagne‐ardenne ufr sciences bp 1039 51687 rei

FRANCE

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Colette Boskovic

AUSTRALIA

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Keith White

La Trobe University

AUSTRALIA

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Thomas Fellowes

University of Liverpool

UNITED KINGDOM

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Lars Goerigk

Research Interests

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About

Recent Grants

Articles (18)

Predicting valence tautomerism in diverse cobalt–dioxolene complexes: elucidation of the role of ligands and solvent

Putting the squeeze on valence tautomerism in cobalt-dioxolene complexes

How do spin‐scaled double hybrids designed for excitation energies perform for noncovalent excited‐state interactions? An investigation on aromatic excimer models

Exploring CPS-Extrapolated DLPNO–CCSD(T1) Reference Values for Benchmarking DFT Methods on Enzymatically Catalyzed Reactions

Exploring non-covalent interactions in excited states: beyond aromatic excimer models

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

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Electrical conductivity and DFT investigations of a 2D CuI-TCNQII− framework

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

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

A photo-switchable molecular capsule: sequential photoinduced processes

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

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

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

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

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

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

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

Collaborators (5)

Carol Hua

Laurent Ruhlmann

Colette Boskovic

Keith White

Thomas Fellowes

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