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Lars Goerigk - Publications

Affiliations: 
Chemistry University of Melbourne, Australia 
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49 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Wappett DA, Goerigk L. Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set. Journal of Chemical Theory and Computation. PMID 37943578 DOI: 10.1021/acs.jctc.3c00558  0.371
2023 Lonsdale DR, Goerigk L. One-electron self-interaction error and its relationship to geometry and higher orbital occupation. The Journal of Chemical Physics. 158: 044102. PMID 36725505 DOI: 10.1063/5.0129820  0.333
2022 Hancock AC, Goerigk L. Noncovalently bound excited-state dimers: a perspective on current time-dependent density functional theory approaches applied to aromatic excimer models. Rsc Advances. 12: 13014-13034. PMID 35520129 DOI: 10.1039/d2ra01703b  0.392
2022 Casanova-Páez M, Goerigk L. 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. 153: 064106. PMID 35287444 DOI: 10.1063/5.0018354  0.303
2022 Casanova-Páez M, Goerigk L. 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. 153: 064106. PMID 35287444 DOI: 10.1063/5.0018354  0.303
2021 Najibi A, Casanova-Páez M, Goerigk L. 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. 125: 4026-4035. PMID 33938224 DOI: 10.1021/acs.jpca.1c02549  0.372
2021 Mehta N, Fellowes T, White JM, Goerigk L. CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods Describe Chalcogen-Bonding Interactions? Journal of Chemical Theory and Computation. PMID 33881869 DOI: 10.1021/acs.jctc.1c00006  0.381
2021 Goerigk L, Casanova-Paéz M. The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems Australian Journal of Chemistry. 74: 3. DOI: 10.1071/Ch20093  0.44
2020 Najibi A, Goerigk L. DFT-D4 counterparts of leading meta-generalized-gradient approximation and hybrid density functionals for energetics and geometries. Journal of Computational Chemistry. PMID 32870518 DOI: 10.1002/Jcc.26411  0.435
2020 Lonsdale DR, Goerigk L. 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. PMID 32458849 DOI: 10.1039/D0Cp01275K  0.403
2020 Mehta N, Abrahams BF, Goerigk L. 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. PMID 32022451 DOI: 10.1002/Asia.201901767  0.353
2019 Wappett DA, Goerigk L. Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights. The Journal of Physical Chemistry. A. PMID 31313929 DOI: 10.1021/Acs.Jpca.9B05088  0.46
2019 Casanova-Páez M, Dardis MB, Goerigk L. ωB2PLYP & ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies. Journal of Chemical Theory and Computation. PMID 31298850 DOI: 10.1021/Acs.Jctc.9B00013  0.424
2019 Goerigk L, Mehta N. A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User Australian Journal of Chemistry. 72: 563. DOI: 10.1071/Ch19023  0.364
2018 Najibi A, Goerigk L. The non-local kernel in van-der-Waals density functionals as an additive correction - an extensive analysis with special emphasis on the B97M-V and ωB97M-V approaches. Journal of Chemical Theory and Computation. PMID 30299953 DOI: 10.1021/Acs.Jctc.8B00842  0.453
2018 Mehta N, Casanova-Páez M, Goerigk L. Semi-empirical or non-empirical double-hybrid density functionals: which are more robust? Physical Chemistry Chemical Physics : Pccp. PMID 30062343 DOI: 10.1039/C8Cp03852J  0.453
2018 Xu J, Volfova H, Mulder RJ, Goerigk L, Bryant G, Riedle E, Ritchie C. Visible-Light-Driven "on" / "off" Photochromism of a Polyoxometalate Diarylethene Coordination Complex. Journal of the American Chemical Society. PMID 30001121 DOI: 10.1021/Jacs.8B04900  0.312
2018 Najibi A, Goerigk L. A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions. The Journal of Physical Chemistry. A. PMID 29847940 DOI: 10.1021/Acs.Jpca.8B04058  0.43
2018 Masoomi-Godarzi S, Liu M, Tachibana Y, Goerigk L, Ghiggino KP, Smith TA, Jones DJ. Solution-Processable, Solid State Donor-Acceptor Materials for Singlet Fission Advanced Energy Materials. 8: 1801720. DOI: 10.1002/Aenm.201801720  0.357
2017 Goerigk L, Hansen A, Bauer C, Ehrlich S, Najibi A, Grimme S. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. Physical Chemistry Chemical Physics : Pccp. PMID 29110012 DOI: 10.1039/C7Cp04913G  0.582
2017 Schwabe T, Goerigk L. Time-dependent double-hybrid density functionals with spin-component and spin-opposite scaling. Journal of Chemical Theory and Computation. PMID 28763220 DOI: 10.1021/Acs.Jctc.7B00386  0.437
2017 Spillane S, Sharma R, Zavras A, Mulder R, Ohlin CA, Goerigk L, O'Hair RA, Ritchie C. Non-Aqueous Microwave-Assisted Syntheses of Deca- and Hexa-Molybdovanadates. Angewandte Chemie (International Ed. in English). PMID 28090725 DOI: 10.1002/Anie.201608589  0.307
2016 Goerigk L, Sharma R. The INV24 test set: how well do quantum-chemical methods describe inversion and racemization barriers? Canadian Journal of Chemistry. 94: 1133-1143. DOI: 10.1139/Cjc-2016-0290  0.485
2016 Reimers JR, Panduwinata D, Visser J, Chin Y, Tang C, Goerigk L, Ford MJ, Baker M, Sum TJ, Coenen MJJ, Hendriksen BLM, Elemans JAAW, Hush NS, Crossley MJ. From chaos to order: Chain-length dependence of the free energy of formation of meso-tetraalkylporphyrin self-assembled monolayer polymorphs Journal of Physical Chemistry C. 120: 1739-1748. DOI: 10.1021/Acs.Jpcc.5B11621  0.333
2015 Goerigk L. Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions. The Journal of Physical Chemistry Letters. 6: 3891-6. PMID 26722889 DOI: 10.1021/Acs.Jpclett.5B01591  0.402
2015 Reimers JR, Panduwinata D, Visser J, Chin Y, Tang C, Goerigk L, Ford MJ, Sintic M, Sum TJ, Coenen MJ, Hendriksen BL, Elemans JA, Hush NS, Crossley MJ. A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers. Proceedings of the National Academy of Sciences of the United States of America. PMID 26512115 DOI: 10.1073/Pnas.1516984112  0.631
2015 Chan B, Goerigk L, Radom L. On the inclusion of post-MP2 contributions to double-Hybrid density functionals. Journal of Computational Chemistry. PMID 26135403 DOI: 10.1002/Jcc.23972  0.446
2015 Karton A, Goerigk L. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies. Journal of Computational Chemistry. 36: 622-32. PMID 25649643 DOI: 10.1002/Jcc.23837  0.449
2015 Reimers JR, Ford MJ, Goerigk L. Problems, successes and challenges for the application of dispersion-corrected density-functional theory combined with dispersion-based implicit solvent models to large-scale hydrophobic self-assembly and polymorphism Molecular Simulation. 42: 494-510. DOI: 10.1080/08927022.2015.1066504  0.402
2014 Goerigk L. How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry? Journal of Chemical Theory and Computation. 10: 968-80. PMID 26580176 DOI: 10.1021/Ct500026V  0.474
2014 Goerigk L, Collyer CA, Reimers JR. Recommending Hartree-Fock theory with London-dispersion and basis-set-superposition corrections for the optimization or quantum refinement of protein structures. The Journal of Physical Chemistry. B. 118: 14612-26. PMID 25410613 DOI: 10.1021/Jp510148H  0.655
2014 Goerigk L, Grimme S. Double-hybrid density functionals Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 576-600. DOI: 10.1002/Wcms.1193  0.55
2013 Goerigk L, Reimers JR. Efficient Methods for the Quantum Chemical Treatment of Protein Structures: The Effects of London-Dispersion and Basis-Set Incompleteness on Peptide and Water-Cluster Geometries. Journal of Chemical Theory and Computation. 9: 3240-51. PMID 26583999 DOI: 10.1021/Ct400321M  0.656
2013 Goerigk L, Karton A, Martin JM, Radom L. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution. Physical Chemistry Chemical Physics : Pccp. 15: 7028-31. PMID 23403537 DOI: 10.1039/C3Cp00057E  0.373
2012 Kruse H, Goerigk L, Grimme S. Why the standard B3LYP/6-31G* model chemistry should not be used in DFT calculations of molecular thermochemistry: understanding and correcting the problem. The Journal of Organic Chemistry. 77: 10824-34. PMID 23153035 DOI: 10.1021/Jo302156P  0.517
2012 Grimme S, Goerigk L, Fink RF. Spin-component-scaled electron correlation methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 886-906. DOI: 10.1002/Wcms.1110  0.51
2011 Goerigk L, Grimme S. Double-Hybrid Density Functionals Provide a Balanced Description of Excited (1)La and (1)Lb States in Polycyclic Aromatic Hydrocarbons. Journal of Chemical Theory and Computation. 7: 3272-7. PMID 26598161 DOI: 10.1021/Ct200380V  0.551
2011 Goerigk L, Grimme S. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals-Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions. Journal of Chemical Theory and Computation. 7: 291-309. PMID 26596152 DOI: 10.1021/Ct100466K  0.565
2011 Goerigk L, Kruse H, Grimme S. Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3421-33. PMID 22113958 DOI: 10.1002/Cphc.201100826  0.57
2011 Goerigk L, Grimme S. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions. Physical Chemistry Chemical Physics : Pccp. 13: 6670-88. PMID 21384027 DOI: 10.1039/C0Cp02984J  0.606
2011 Grimme S, Ehrlich S, Goerigk L. Effect of the damping function in dispersion corrected density functional theory. Journal of Computational Chemistry. 32: 1456-65. PMID 21370243 DOI: 10.1002/Jcc.21759  0.588
2010 Goerigk L, Grimme S. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions - Assessment of Common and Reparameterized (meta-)GGA Density Functionals. Journal of Chemical Theory and Computation. 6: 107-26. PMID 26614324 DOI: 10.1021/Ct900489G  0.596
2010 Grimme S, Kruse H, Goerigk L, Erker G. The mechanism of dihydrogen activation by frustrated Lewis pairs revisited. Angewandte Chemie (International Ed. in English). 49: 1402-5. PMID 20091722 DOI: 10.1002/Anie.200905484  0.381
2010 Goerigk L, Grimme S. Assessment of TD-DFT methods and of various spin scaled CIS(D) and CC2 versions for the treatment of low-lying valence excitations of large organic dyes The Journal of Chemical Physics. 132: 184103. DOI: 10.1063/1.3418614  0.554
2010 Grimme S, Kruse H, Goerigk L, Erker G. Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare Angewandte Chemie. 122: 1444-1447. DOI: 10.1002/Ange.200905484  0.396
2009 Graham DC, Menon AS, Goerigk L, Grimme S, Radom L. Optimization and basis-set dependence of a restricted-open-shell form of B2-PLYP double-hybrid density functional theory. The Journal of Physical Chemistry. A. 113: 9861-73. PMID 19645437 DOI: 10.1021/Jp9042864  0.558
2009 Goerigk L, Moellmann J, Grimme S. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals. Physical Chemistry Chemical Physics : Pccp. 11: 4611-20. PMID 19475182 DOI: 10.1039/B902315A  0.566
2009 Goerigk L, Grimme S. Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory. The Journal of Physical Chemistry. A. 113: 767-76. PMID 19102628 DOI: 10.1021/Jp807366R  0.556
2008 Goerigk L, Grimme S. Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2467-70. PMID 18979490 DOI: 10.1002/Cphc.200800578  0.461
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