77. P. W. McDonald, J. Xu, D. R. Lonsdale, I. Jones, B. Poggi, R. P. Cox, S. Aloise, A. D. Scully, C.Allain, L. Bodelot, S. A. Moggach, T. D. M. Bell, R. Métivier, S. G. B. Furness, L. Goerigk, C. Ritchie, “Fluorescence modulation of pyridinium betaines: a mechanofluorochromic investigation”, Journal of Materials Chemistry C 2024, published online. DOI: 10.1039/D4TC04290E

76. S. Moggach, A. Summers, Z. Zahir, M. Hay, G. Turner, A. Riboldi-Tunnicliffe, R. Williamson , S. Boer, L. Goerigk, C. Boskovic, “Putting the Squeeze on Valence Tautomerism in Cobalt-Dioxolene Complexes” Nature Communications 2024, 15, 8922. DOI: 10.1038/s41467-024-53311-4 (open access)

75.  A. C. Jones, L. Goerigk, “Exploring non-covalent interactions in excited states: beyond aromatic excimer models”, Physical Chemistry Chemical Physics 2024, 26, 25192-25207. DOI: 10.1039/D4CP03214D (PCCP 25th anniversary special issue)

74.  A. C. Hancock, E.Giudici, L. 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 2024, 45, 1667-1681. DOI: 10.1002/jcc.27351 (Carlo Adamo Birthday Special Issue, open access)

73.  F. Z. M. Zahir, M. Hay, J. T. Janetzki, R. W. Gable, L. Goerigk, C. Boskovic, “Predicting Valence Tautomerism in Diverse Cobalt-Dioxolene Complexes: Elucidation of the Role of Ligands and Solvent”, Chemical Science 2024, 15, 5694-5710. DOI: 10.1039/D3SC04493A (open access)

72. L. Goerigk, “Benchmarking Modern Density Functionals for Broad Applications in Chemistry”, in “Comprehensive Computational Chemistry”, 1st edition, Eds. M. Yanez and R. J. Boyd, Volume 1, pp. 78-93, Elsevier, Oxford, 2024. DOI: 10.1016/B978-0-12-821978-2.00123-9

71. D. A. Wappett, L. Goerigk, “Exploring CPS-Extrapolated DLPNO−CCSD(T₁) Reference Values for Benchmarking DFT Methods on Enzymatically Catalyzed Reactions”, The Journal of Physical Chemistry A 2024, 128, 62–72. DOI: 10.1021/acs.jpca.3c05086. (Prof. Krishnan Raghavachari Festschrift)

70.  A. C. Hancock, L. Goerigk, “Noncovalently bound excited-state dimers: a perspective on current time-dependent Density Functional Theory approaches applied to aromatic excimer models”, RSC Advances 2023, 13, 35964-35984 (DOI: 10.1039/D3RA07381E); republished, corrected version of RSC Advances 2022, 12, 13014-13034 (DOI: 10.1039/D2RA01703B); see retraction notice. (“Emerging Investigators” Themed Collection 2022, open access)

69. D. A. Wappett, L. Goerigk, “Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set”, Journal of Chemical Theory and Computation 2023, 19, 8365-8383. DOI: 10.1021/acs.jctc.3c00558 (open access)

68.  A. L. Sutton, B. F. Abrahams, C. J. Commons, A. D. Dharma,  L. Goerigk, S. G. Hardin, T. A. Hudson, R. Robson, “Electrical conductivity and DFT investigations of a 2D Cu^I-TCNQ^II− framework”, Journal of Materials Chemistry C 2023, 11, 15030-15034. DOI: 10.1039/D3TC03237J (part of the themed collection: Fundamentals and Applications of Functional Framework Materials)

67.  D. R. Lonsdale, L. Goerigk, “One-electron self-interaction error and its relationship to geometry and higher orbital occupation”, The Journal of Chemical Physics 2023, 158, 044102. DOI: 10.1063/5.0129820

2022

66.  M. Choudhari, J. Xu, A. I. McKay, C. Guerrin, C. Forsyth, H. Z. Ma, L. Goerigk, R. A. J. O’Hair, A. Bonnefont, L. Ruhlmann, S. Aloise, C. Ritchie, “A Photo-Switchable Molecular Capsule: Sequential Photoinduced Processes”, Chemical Science 2022, 13, 13732-13740. DOI: 10.1039/D2SC04613J (2022 Hot Article, Editor’s Pick of the Week, open access)

65.  J. Van Dijk, M. Casanova-Páez,  L. Goerigk, “Assessing recent time-dependent double-hybrid density functionals on doublet-doublet excitations”, ACS Physical Chemistry Au 2022, 2, 407-416. DOI: 10.1021/acsphyschemau.2c00014 (invited article, open access)

2021

64.  J. T. Janetzki, F. Z. M. Zahir, R. W. Gable, W. Phonsri, K. S. Murray, L. Goerigk, C. Boskovic, “A Convenient DFT-Based Strategy for Predicting Transition Temperatures of Valence Tautomeric Molecular Switches”, Inorganic Chemistry 2021, 60, 14475-14487. DOI: 10.1021/acs.inorgchem.1c02273

63.  R. Elliott, A. L. Sutton, B. F. Abrahams, D. M. D’Alessandro, L. Goerigk, C. Hua, T. A. Hudson, R. Robson, K. White, “A Multifunctional Coordination Polymer Exhibiting Reversible Mechanical Motion Allowing Selective Uptake of Guests Leading to Enhanced Electrical Conductivity”, Inorganic Chemistry 2021, 60, 13658–13668. DOI: 10.1021/acs.inorgchem.1c01979

62. M. Casanova-Páez, L. 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  2021, 17, 5165–5186. DOI: 10.1021/acs.jctc.1c00535

61. N. Mehta, L. Goerigk, “Assessing the applicability of the geometric counterpoise correction in B2PLYP/double-ζ calculations for thermochemistry, kinetics, and noncovalent interactions”, Australian Journal of Chemistry 2021, 74, 795-805. DOI: 10.1071/CH21133 (free access, awards special issue)

60. D. A. Wappett, L. Goerigk, “A guide to benchmarking enzymatically catalysed reactions: the importance of accurate reference energies and the chemical environment”, Theoretical Chemistry Accounts 2021, 140, 68. DOI: 10.1007/s00214-021-02770-9. (“Young Investigators” Topical Collection)

59. A. Najibi, M. Casanova-Páez, L. 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  2021, 125, 4026-4035. DOI: 10.1021/acs.jpca.1c02549. (highlighted in JPCA’s virtual issue “A Venue for Advances in Experimental and Theoretical Methods in Physical Chemistry”) 

58. N. Mehta, T. Fellowes, J. M. White, L. Goerigk, “CHAL336: How well do quantum-chemical methods describe chalcogen-bonding interactions?”, Journal of Chemical Theory and Computation  2021, 17, 2783-2806. DOI: 10.1021/acs.jctc.1c00006.

57. S. J. Bradley, M. Chi, J. M. White, C. R. Hall, L. Goerigk, T A. Smith, K. P. Ghiggino, “The role of conformational heterogeneity in the excited state dynamics of linked diketopyrrolopyrrole dimers”, Physical Chemistry Chemical Physics  2021, 23, 9357-9364. DOI: 10.1039/D1CP00541C

56. M. Casanova-Páez, L. 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  2021, 42, 528-533. DOI: 10.1002/jcc.26478

55. L. Goerigk, M. Casanova-Páez, “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 2021, 74, 3-15. DOI: 10.1071/CH20093 (free access, awards special issue)

2020

54. A. Najibi, L. Goerigk, “DFT-D4 Counterparts of Leading Meta-GGA and Hybrid Density Functionals for Energetics and Geometries”, Journal of Computational Chemistry  2020, 41, 2562-2572. DOI: 10.1002/jcc.26411 (“2020-2021 top-cited article”)

53. M. Casanova-Páez, L. 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 2020, 153, 064106. DOI: 10.1063/5.0018354 (65 Years of Electron Transfer Special Issue; “highly cited article”)

52.  A. L. Sutton, B. F. Abrahams, D. M. D’Alessandro, L. Goerigk, T. A. Hudson, R. Robson, P. M. Usov, “Semi-conducting mixed-valent X₄TCNQ^I−/II− (X = H, F) charge-transfer complexes with C₆H₂(NH₂)₄“, Journal of Materials Chemistry C 2020, 8, 9422-9426. DOI: 10.1039/D0TC02069A

51. D. R. Lonsdale, L. 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 2020, 22, 15805-15830. DOI: 10.1039/D0CP01275K (Inaugural “PCCP Emerging Investigators” Themed Collection; 2020 Hot Article; front-cover article)

50. T. A. Hudson, A. L. Sutton, B. F. Abrahams, D. M. D’Alessandro, C. G. Davies, L. Goerigk, G. N. L. Jameson, B. Moubaraki, K. S. Murray, R. Robson, P. M. Usov, G. Yang, “A Semiconducting Cationic Square-Grid Network with FeIII Centers Displaying Unusual Dynamic Behavior”,  European Journal of Inorganic Chemistry 2020, 2020, 1255-1259. DOI: 10.1002/ejic.202000130 (cover feature)

49. N. Mehta, B. F. Abrahams, L. 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 2020, 15, 1301-1314. DOI: 10.1002/asia.201901767

48. L. N. Pham, C. N. van Dijk, A. Kirilyuk, L. Goerigk, M. T. Ngyuen, E Janssens,  “Structures and Magnetism of Cationic Chromium-Manganese Bimetallic Oxide Clusters“, The Journal of Physical Chemistry C 2020,124, 2598-2608. DOI: 10.1021/acs.jpcc.9b10075.

2019

47. D. A. Wappett, L. Goerigk, “Toward a quantum-chemical benchmark set for enzymatically catalyzed reactions: important steps and insights“, The Journal of Physical Chemistry A 2019, 123, 7057-7074. DOI: 10.1021/acs.jpca.9b05088. (Prof. Leo Radom 75th Birthday Festschrift) Ooops, there were two minor typos in one of the tables. Anyone that wants to use our benchmark set, please look up the corrected table: D. A. Wappett, L. Goerigk, ‘Erratum to “Toward a quantum-chemical benchmark set for enzymatically catalyzed reactions: important steps and insights“‘, The Journal of Physical Chemistry A 2020,124, 1062. DOI: 10.1021/acs.jpca.0c00425.

46. M. Casanova-Páez, M. B. Dardis, L. Goerigk, “ωB2PLYP and ωB2GPPLYP: the first two double-hybrid density functionals with long-range correction optimized for excitation energies“, Journal of Chemical Theory and Computation 2019, 15, 4735-4744. DOI: 10.1021/acs.jctc.9b00013.

45. S. Masoomi-Godarzi, M. Liu, Y. Tachibana, V. D. Mitchell,  L. Goerigk, K. P. Ghiggino, T. A. Smith, D. J. Jones, “Liquid crystallinity as a self-assembly motif for high efficiency, solution processed, solid-state singlet fission materials“, Advanced Energy Materials 2019, 9, 1901069. DOI: 10.1002/aenm.201901069

44. L. Goerigk, N. Mehta, “A trip to the Density Functional Theory zoo: warnings and recommendations for the user”, Australian Journal of Chemistry 2019, 72, 563-573. DOI: 10.1071/CH19023 (free access, awards special issue)

43. 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 2019, 32, e3896. DOI: 10.1002/poc.3896

2018

42. 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, 14, 5725-5738. DOI: 10.1021/acs.jctc.8b00842

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, 8, 1801720. 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, 140, 10482-10487. 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

2017

37.  A. Alhifthi,  B. L. Harris, 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

2016

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 2016, 42, 494-510. DOI: 10.1080/08927022.2015.1066504

2015

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)

2014

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

2013

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)

2012

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

2011

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. 1-16, Wiley-VCH, Weinheim, 2011. DOI: 10.1002/9783527636402

11. L. Goerigk, S. Grimme, “Double-hybrid density functionals provide a balanced description of excited ¹L_a and ¹L_b 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

2010

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

2009

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

2008

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