Lars Goerigk

Affiliations

School of Chemistry, University of Melbourne, Parkville, Victoria 3010, Australia.

ORCID: https://orcid.org/0000-0003-3155-675X

Publications (26)

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

Inorganic chemistry

Avec: 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

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

Inorganic chemistry

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

Putting the squeeze on valence tautomerism in cobalt-dioxolene complexes.

Nature communications

Avec: Aston Summers , F Zahra M Zahir , Gemma F Turner , Moya A Hay , Alan Riboldi-Tunnicliffe , Rachel Williamson , Stephanie Bird , Lars Goerigk , Colette Boskovic , Stephen A Moggach

DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometries.

Journal of computational chemistry

Avec: Asim Najibi , Lars Goerigk

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

ACS physical chemistry Au

Avec: Joshua Van Dijk , Marcos Casanova-Páez , Lars Goerigk

Exploring CPS-Extrapolated DLPNO-CCSD(T

The journal of physical chemistry. A

Avec: Dominique A Wappett , Lars Goerigk

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

Chemistry, an Asian journal

Avec: Nisha Mehta , Brendan F Abrahams , Lars Goerigk

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

Journal of chemical theory and computation

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

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

The Journal of chemical physics

Avec: Marcos Casanova-Páez , Lars Goerigk

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.

Journal of chemical theory and computation

Avec: Marcos Casanova-Páez , Lars Goerigk

[People with a history of migration in the COVID-19 pandemic : Associations between life satisfaction and indirect socioeconomic effects of the pandemic].

Bundesgesundheitsblatt, Gesundheitsforschung, Gesundheitsschutz

Avec: Carmen Koschollek , Susanne Bartig , Stephan Müters , Laura Goßner , Marleen Bug , Lena Goerigk , Claudia Hövener , Katja Kajikhina

A photo-switchable molecular capsule: sequential photoinduced processes.

Chemical science

Avec: Manjiri Choudhari , Jingjing Xu , Alasdair I McKay , Clément Guerrin , Craig Forsyth , Howard Z Ma , Lars Goerigk , Richard A J O'Hair , Antoine Bonnefont , Laurent Ruhlmann , Stephane Aloise , Chris Ritchie

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

Chemical science

Avec: F Zahra M Zahir , Moya A Hay , Jett T Janetzki , Robert W Gable , Lars Goerigk , Colette Boskovic

ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies.

Journal of chemical theory and computation

Avec: Marcos Casanova-Páez , Michael B Dardis , Lars Goerigk

Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights.

The journal of physical chemistry. A

Avec: Dominique A Wappett , Lars Goerigk

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

The journal of physical chemistry. A

Avec: Asim Najibi , Marcos Casanova-Páez , Lars Goerigk

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

Physical chemistry chemical physics : PCCP

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

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

RSC advances

Avec: Amy C Hancock , Lars Goerigk

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

RSC advances

Avec: Amy C Hancock , Lars Goerigk

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

RSC advances

Avec: Amy C Hancock , Lars Goerigk

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

Physical chemistry chemical physics : PCCP

Avec: Dale R Lonsdale , 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".

Journal of computational chemistry

Avec: Marcos Casanova-Páez , Lars Goerigk

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

Journal of computational chemistry

Avec: Amy C Hancock , Erica Giudici , Lars Goerigk

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

The Journal of chemical physics

Avec: Dale R Lonsdale , Lars Goerigk

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

Journal of chemical theory and computation

Avec: Dominique A Wappett , Lars Goerigk

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

Physical chemistry chemical physics : PCCP

Avec: Ariel C Jones , Lars Goerigk

Réseau de co-auteurs

Marcos Casanova-Páez 6 collaborations

Amy C Hancock 4 collaborations

F Zahra M Zahir 3 collaborations

Colette Boskovic 3 collaborations

Dominique A Wappett 3 collaborations

Brendan F Abrahams 2 collaborations

Jett T Janetzki 2 collaborations

Robert W Gable 2 collaborations

Moya A Hay 2 collaborations

Asim Najibi 2 collaborations

Nisha Mehta 2 collaborations

Jonathan M White 2 collaborations

Dale R Lonsdale 2 collaborations

Robert W Elliott 1 collaboration

Ashley L Sutton 1 collaboration

Deanna M D'Alessandro 1 collaboration

Carol Hua 1 collaboration

Timothy A Hudson 1 collaboration

Richard Robson 1 collaboration

Keith F White 1 collaboration

Wasinee Phonsri 1 collaboration

Keith S Murray 1 collaboration

Aston Summers 1 collaboration

Gemma F Turner 1 collaboration

Alan Riboldi-Tunnicliffe 1 collaboration

Rachel Williamson 1 collaboration

Stephanie Bird 1 collaboration

Stephen A Moggach 1 collaboration

Joshua Van Dijk 1 collaboration

Thomas Fellowes 1 collaboration

Carmen Koschollek 1 collaboration

Susanne Bartig 1 collaboration

Stephan Müters 1 collaboration

Laura Goßner 1 collaboration

Marleen Bug 1 collaboration

Lena Goerigk 1 collaboration

Claudia Hövener 1 collaboration

Katja Kajikhina 1 collaboration

Manjiri Choudhari 1 collaboration

Jingjing Xu 1 collaboration

Alasdair I McKay 1 collaboration

Clément Guerrin 1 collaboration

Craig Forsyth 1 collaboration

Howard Z Ma 1 collaboration

Richard A J O'Hair 1 collaboration

Antoine Bonnefont 1 collaboration

Laurent Ruhlmann 1 collaboration

Stephane Aloise 1 collaboration

Chris Ritchie 1 collaboration

Michael B Dardis 1 collaboration

Siobhan J Bradley 1 collaboration

Ming Chi 1 collaboration

Christopher R Hall 1 collaboration

Trevor A Smith 1 collaboration

Kenneth P Ghiggino 1 collaboration

Erica Giudici 1 collaboration

Ariel C Jones 1 collaboration