Citation Metrics

  • only works published in print are considered in the numbers below
  • updated on 9 October 2018

Web of Science Core Collection (Researcher ID)

h-index: 22; i10-index: 24; i100-index: 10; total number of citations: 6574

Scopus (Scopus ID)

h-index: 23; i10-index: 26; i100-index: 11; total number of citations: 6936

Google Scholar Citations (Google Scholar profile)

h-index: 23; i10-index: 27; i100-index: 12; total number of citations: 8212


2008  2009  2010  2011  2012  2013  2014  2015  2016 2017 2018


43. A. Najibi, L. Goerigk, “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  2018, published online. DOI: 10.1021/acs.jctc.8b00842

42. M. Barzegar Amiri Olia, A. N. Hancock, C. H. Schiesser, L. Goerigk, U. Wille, “Photophysical Insights and Guidelines for Blue “Turn-On” Fluorescent Probes for the Direct Detection of Nitric Oxide (NO·) in Biological Systems”, Journal of Physical Organic Chemistry 2018, published online. DOI: 10.1002/poc.3896

41. S. Masoomi-Godarzi, M. Liu, Y. Tachibana, L. Goerigk, K. P. Ghiggino, T. A. Smith, D. J. Jones, “Solution-processable, solid state donor-acceptor materials for singlet fission”, Advanced Energy Materials 2018, published online. DOI: 10.1002/aenm.201801720

40. N. Mehta, M. Casanova-Páez, L. Goerigk, “Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?”, Physical Chemistry Chemical Physics 2018, 20, 23175-23194. DOI: 10.1039/C8CP03852J (front-cover article, 2018 Hot Article)

39. J. Xu, H. Volfova, R. J. Mulder, L. Goerigk, G. Bryant, E. Riedle, C. Ritchie, “Visible-Light-Driven “on” / “off”    Photochromism of a Polyoxometalate Diarylethene Coordination Complex“, Journal of the American Chemical Society 2018, 14010482-10487. DOI: 10.1021/jacs.8b04900 (supplementary-cover article)

38. A. Najibi, L. Goerigk, “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 2018, 122, 5610-5624. DOI: 10.1021/acs.jpca.8b04058


37.  L. Goerigk, J. White, S. J. Williams, “Structure-reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime”, Organic & Biomolecular Chemistry 2017, 15, 10105-10115. DOI: 10.1039/C7OB02499A (Open Access)

36. L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme, “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 2017, 19, 32184-32215. DOI: 10.1039/C7CP04913G (Open Access; front-cover article; 2017 Hot Article)

35. T. Schwabe, L. Goerigk, “Time-dependent double-hybrid density functionals with spin-component and spin-opposite scaling“, Journal of Chemical Theory and Computation 2017, 13, 4307-4323. DOI: 10.1021/acs.jctc.7b00386

34. J. Xu, J., B. Zhang, M. Jansen, L. Goerigk, W. W. H. Wong, C. Ritchie,”Highly fluorescent pyridinium betaines for light harvesting”, Angewandte Chemie International Edition 2017, 56, 13882-13886. DOI: 10.1002/anie.201704832

German translation: “Hoch fluoreszierende Pyridiniumbetaine für die Lichtsammlung”, Angewandte Chemie 2017, 129, 14070–14074. DOI: 10.1002/ange.201704832

33. L. Goerigk, “A comprehensive overview of the DFT-D3 London-dispersion correction”, in “Non-covalent interactions in quantum chemistry and physics: theory and applications”, 1st edition, Eds. A. Otero de la Roza, G. A. DiLabio, pp. 195-219, Elsevier, Amsterdam, 2017. e-Book ISBN: 9780128098363.

32. S. Spillane, R. Sharma, A. Zavras, R. Mulder, C. A. Ohlin, L. Goerigk, R. A. J. O’Hair, C. Ritchie, “A non-aqueous microwave-assisted synthesis of molybdovanadates”, Angewandte Chemie International Edition 2017, 56, 8568-8572. DOI: 10.1002/anie.201608589

German translation: “Nichtwässrige mikrowellengestützte Synthesen von Deca- und Hexamolybdovanadaten”, Angewandte Chemie 2017, 129, 8691–8695. DOI: 10.1002/ange.201608589


31. L. Goerigk, R. Sharma, “The INV24 Test Set: How Well do Quantum-Chemical Methods Describe Inversion and Racemization Barriers?”, Canadian Journal of Chemistry 2016, 94, 1133-1143. DOI: 10.1139/cjc-2016-0290 (Open Access; special issue for Profs Russel Boyd and Arvi Rauk)

30. B. Chan, L. Goerigk, L. Radom, “On the inclusion of post-MP2 contributions to double-hybrid density functionals”, Journal of Computational Chemistry 2016, 37, 183-193. DOI: 10.1002/jcc.23972

29.  J. R. Reimers, D. Panduwinata, J. Visser, Y. Chin, C. Tang, L. Goerigk, M. J. Ford, M. Baker, T. J. Sum, M. J. J. Coenen, B. L. M. Hendriksen, J. A. A. W. Elemans, N. S. Hush, M. J. Crossley, “From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-Tetraalkylporphyrin Self-Assembled Monolayer Polymorphs”, The Journal of Physical Chemistry C 2016, 120, 1739-1748. DOI: 10.1021/acs.jpcc.5b11621

28. J. R. Reimers, M. J. Ford, L. Goerigk, “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 201642, 494-510. DOI: 10.1080/08927022.2015.1066504


27. L. Goerigk, “Treating London-dispersion effects with the latest Minnesota density functionals: problems and possible solutions”, The Journal of Physical Chemistry Letters 2015, 6, 3891–3896. DOI: 10.1021/acs.jpclett.5b01591

26. J. R. Reimers, D. Panduwinata, J. Visser, Y. Chin, C. Tang, L. Goerigk, M. J. Ford, M. Sintic, T. J. Sum, M. J. J. Coenen, B. L. M. Hendriksen, J. A. A. W. Elemans, N. S. Hush, M. J. Crossley, “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 2015, 112, E6101–E6110. DOI: 10.1073/pnas.1516984112

25. P. B. Markworth, B. D. Adamson, N. J. A. Coughlan L. Goerigk, E. J. Bieske, “Photoisomerization action spectroscopy: flicking the protonated merocyanine–spiropyran switch in the gas phase”, Physical Chemistry Chemical Physics 2015, 17, 25676-25688. DOI: 10.1039/C5CP01567G  (front-cover article)

24. M. R. Healey, S. B. Best, L. Goerigk, C. Ritchie, “A heteroaromatically functionalized hexamolybdate”, Inorganics 2015, 3, 82-100. DOI: 10.3390/inorganics3020082

23. A. Karton, L. Goerigk, “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 2015, 36, 622-632. DOI: 10.1002/jcc.23837 (front-cover article)


22. L. Goerigk, C. A. Collyer, J. R. Reimers, “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 2014, 118, 14612-14626. DOI: 10.1021/jp510148h

21. L. Goerigk, S. Grimme, “Double-hybrid density functionals”, Wiley Interdisciplinary Reviews: Computational Molecular Science 2014, 4, 576-600. DOI: 10.1002/wcms.1193

20. L. Goerigk, “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 2014, 10, 968-980. DOI: 10.1021/ct500026v


19. L. Goerigk, J. R. Reimers, “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 2013, 9, 3240-3251. DOI: 10.1021/ct400321m

18. L. Goerigk, A. Karton, J. M. L. Martin, L. Radom, “Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution”, Physical Chemistry Chemical Physics 2013, 15, 7028-7031. DOI: 10.1039/C3CP00057E (front-cover article)


17. H. Kruse, L. Goerigk, S. Grimme, “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 2012, 77,10824–10834. DOI:10.1021/jo302156p

16. L. Goerigk, O. Falklöf, C. A. Collyer, J. R. Reimers, “First steps towards quantum refinement of protein X-Ray structures”, in “Quantum simulations of materials and biological systems”, Eds. J. Zeng, R.-Q. Zhang, H. R. Treutlein, pp. 87-120, Springer, Dordrecht, 2012. DOI: 10.1007/978-94-007-4948-1_6

15. S. Grimme, L. Goerigk, R. F. Fink, “Spin-component-scaled electron correlation methods”, Wiley Interdisciplinary Reviews: Computational Molecular Science 2012, 2, 886-906. DOI:10.1002/wcms.1110

14. L. Goerigk, H. Kruse, S. Grimme, “Theoretical electronic circular dichroism spectroscopy of large organic and supramolecular systems”, in “Comprehensive chiroptical spectroscopy: instrumentation, methodologies, and theoretical simulations“, Vol.1, Eds. N. Berova, P. L. Polavarapu, K. Nakanishi, R. W. Woody, pp. 643-673, John Wiley & Sons, Hoboken, 2012. DOI: 10.1002/9781118120187.ch22


13. L. Goerigk, H. Kruse, S. Grimme, “Benchmarking density functional methods against the S66 and S66x8 datasets for non-covalent interactions”, ChemPhysChem 2011, 12, 3421-3433. DOI:10.1002/cphc.201100826

12. L. Goerigk, S. Grimme, “Accurate dispersion-corrected density functionals for general chemistry applications”, in “Modeling of molecular properties”, Ed. P. Comba, pp. 3-16, Wiley-VCH, Weinheim, 2011DOI: 10.1002/9783527636402

11. L. Goerigk, S. Grimme, “Double-hybrid density functionals provide a balanced description of excited 1La and 1Lb states in polycyclic aromatic hydrocarbons”, Journal of Chemical Theory and Computation 2011, 7, 3272-3277. DOI:10.1021/ct200380v

10. S. Grimme, S. Ehrlich, L. Goerigk, “Effect of the damping function in dispersion corrected density functional theory”, Journal of Computational Chemistry 2011, 32, 1456-1465. DOI:10.1002/jcc.21759

9. L. Goerigk, S. Grimme, “A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions”, Physical Chemistry Chemical Physics 2011, 13, 6670-6688. DOI:10.1039/c0cp02984 (named as “hot article” on the inside cover)

8. L. Goerigk, S. Grimme, “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 2011, 7, 291-309. DOI:10.1021/ct100466k


7. L. Goerigk, S. Grimme, “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 2010, 132, 184103. DOI:10.1063/1.3418614

6. S. Grimme, H. Kruse, L. Goerigk, G. Erker, “The mechanism of dihydrogen activation by frustrated Lewis pairs revisited”, Angewandte Chemie International Edition 2010, 49, 1402-1405. DOI:10.1002/anie.200905484

German translation:  “Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare”, Angewandte Chemie 2010, 122, 1444-1447. 10.1002/ange.200905484

5. L. Goerigk, S. Grimme, “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 2010, 6, 107-126. DOI:10.1021/ct900489g


4. D. C. Graham, A. S. Menon, L. Goerigk, S. Grimme, L. Radom, “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 2009, 113, 9861–9873. DOI:10.1021/jp9042864 (front-cover article)

3. L. Goerigk, J. Moellmann, S. Grimme, “Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals”, Physical Chemistry Chemical Physics 2009, 11, 4611-4620. DOI:10.1039/B902315A

2. L. Goerigk, S. Grimme, “Calculation of electronic circular dichroism spectra with time-dependent double-hybrid density functional theory”, The Journal of Physical Chemistry A 2009, 113, 767-776. DOI:10.1021/jp807366r


1. L. Goerigk, S. Grimme, “Quantum chemical investigation of exciton coupling: super-molecular calculations of a merocyanine dimer aggregate”, ChemPhysChem 2008, 9, 2467-2470. DOI:10.1002/cphc.200800578