All Stories

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

    Article • The Journal of Chemical Physics, January 2023, American Institute of Physics

    Dr Lars Goerigk

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

    Article • The Journal of Chemical Physics, August 2020, American Institute of Physics

    Dr Lars Goerigk

  3. A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions

    Article • The Journal of Physical Chemistry A, June 2018, American Chemical Society (ACS)

    Dr Lars Goerigk

  4. Highly Fluorescent Pyridinium Betaines for Light Harvesting

    Article • Angewandte Chemie International Edition, August 2017, Wiley

    Dr Lars Goerigk

  5. Hoch fluoreszierende Pyridiniumbetaine für die Lichtsammlung

    Article • Angewandte Chemie International Edition, August 2017, Wiley

    Dr Lars Goerigk

  6. Time-Dependent Double-Hybrid Density Functionals with Spin-Component and Spin-Opposite Scaling

    Article • Journal of Chemical Theory and Computation, August 2017, American Chemical Society (ACS)

    Dr Lars Goerigk

  7. Nichtwässrige mikrowellengestützte Synthesen von Deca- und Hexamolybdovanadaten

    Article • Angewandte Chemie, January 2017, Wiley

    Dr Lars Goerigk

  8. Non-Aqueous Microwave-Assisted Syntheses of Deca- and Hexa-Molybdovanadates

    Article • Angewandte Chemie International Edition, January 2017, Wiley

    Dr Lars Goerigk

  9. A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

    Article • Physical Chemistry Chemical Physics, January 2017, Royal Society of Chemistry

    Dr Lars Goerigk

  10. Structure–reactivity correlations of the abnormal Beckmann reaction of dihydrolevoglucosenone oxime

    Article • Organic & Biomolecular Chemistry, January 2017, Royal Society of Chemistry

    Dr Lars Goerigk

  11. The INV24 Test Set: How Well do Quantum-Chemical Methods Describe Inversion and Racemization Barriers?

    Article • Canadian Journal of Chemistry, August 2016, Canadian Science Publishing

    Dr Lars Goerigk

  12. From Chaos to Order: Chain-Length Dependence of the Free Energy of Formation of Meso-tetraalkylporphyrin Self-Assembled Monolayer Polymorphs

    Article • The Journal of Physical Chemistry C, January 2016, American Chemical Society (ACS)

    Dr Lars Goerigk

  13. 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

    Article • Molecular Simulation, November 2015, Taylor & Francis

    Dr Lars Goerigk

  14. A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

    Article • Proceedings of the National Academy of Sciences, October 2015, Proceedings of the National Academy of Sciences

    Dr Lars Goerigk

  15. Treating London-Dispersion Effects with the Latest Minnesota Density Functionals: Problems and Possible Solutions

    Article • The Journal of Physical Chemistry Letters, October 2015, American Chemical Society (ACS)

    Dr Lars Goerigk

  16. On the inclusion of post-MP2 contributions to double-Hybrid density functionals

    Article • Journal of Computational Chemistry, July 2015, Wiley

    Dr Lars Goerigk

  17. A Heteroaromatically Functionalized Hexamolybdate

    Article • Inorganics, May 2015, MDPI AG

    Dr Lars Goerigk

  18. Accurate reaction barrier heights of pericyclic reactions: Surprisingly large deviations for the CBS-QB3 composite method and their consequences in DFT benchmark studies

    Article • Journal of Computational Chemistry, February 2015, Wiley

    Dr Lars Goerigk

  19. Photoisomerization action spectroscopy: flicking the protonated merocyanine–spiropyran switch in the gas phase

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Lars Goerigk

  20. Recommending Hartree–Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures

    Article • The Journal of Physical Chemistry, December 2014, American Chemical Society (ACS)

    Dr Lars Goerigk

  21. Double-hybrid density functionals

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, July 2014, Wiley

    Dr Lars Goerigk

  22. How Do DFT-DCP, DFT-NL, and DFT-D3 Compare for the Description of London-Dispersion Effects in Conformers and General Thermochemistry?

    Article • Journal of Chemical Theory and Computation, March 2014, American Chemical Society (ACS)

    Dr Lars Goerigk

  23. 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

    Article • Journal of Chemical Theory and Computation, June 2013, American Chemical Society (ACS)

    Professor Jeffrey R Reimers, Dr Lars Goerigk

  24. Accurate quantum chemical energies for tetrapeptide conformations: why MP2 data with an insufficient basis set should be handled with caution

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Dr Lars Goerigk

  25. Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

    Article • The Journal of Organic Chemistry, December 2012, American Chemical Society (ACS)

    Dr Lars Goerigk, Dr Holger Kruse

  26. Spin-component-scaled electron correlation methods

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2012, Wiley

    Dr Lars Goerigk, Prof. Dr. Reinhold Friedrich Fink

  27. First Steps Towards Quantum Refinement of Protein X-Ray Structures

    Article • January 2012, Springer Science + Business Media

    Professor Jeffrey R Reimers, Dr Lars Goerigk

  28. Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions

    Article • ChemPhysChem, November 2011, Wiley

    Dr Holger Kruse, Dr Lars Goerigk

  29. Double-Hybrid Density Functionals Provide a Balanced Description of Excited 1 L a and 1 L b States in Polycyclic Aromatic Hydrocarbons

    Article • Journal of Chemical Theory and Computation, October 2011, American Chemical Society (ACS)

    Dr Lars Goerigk

  30. Accurate Dispersion-Corrected Density Functionals for General Chemistry Applications

    Article • September 2011, Wiley

    Dr Lars Goerigk

  31. Effect of the damping function in dispersion corrected density functional theory

    Article • Journal of Computational Chemistry, March 2011, Wiley

    Dr Lars Goerigk

  32. Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

    Article • Journal of Chemical Theory and Computation, February 2011, American Chemical Society (ACS)

    Dr Lars Goerigk

  33. A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Lars Goerigk

  34. 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

    Article • The Journal of Chemical Physics, May 2010, American Institute of Physics

    Dr Lars Goerigk

  35. Neue Einblicke in den Mechanismus der Diwasserstoff-Aktivierung durch frustrierte Lewis-Paare

    Article • Angewandte Chemie, January 2010, Wiley

    Dr Holger Kruse, Dr Lars Goerigk

  36. The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

    Article • Angewandte Chemie International Edition, January 2010, Wiley

    Dr Holger Kruse, Dr Lars Goerigk

  37. A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized ( meta -)GGA Density Functionals

    Article • Journal of Chemical Theory and Computation, January 2010, American Chemical Society (ACS)

    Dr Lars Goerigk

  38. Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory

    Article • The Journal of Physical Chemistry A, September 2009, American Chemical Society (ACS)

    Dr Lars Goerigk

  39. Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory

    Article • The Journal of Physical Chemistry A, January 2009, American Chemical Society (ACS)

    Dr Lars Goerigk

  40. Computation of accurate excitation energies for large organic molecules with double-hybrid density functionals

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr Lars Goerigk

  41. Quantum Chemical Investigation of Exciton Coupling: Super-Molecular Calculations of a Merocyanine Dimer Aggregate

    Article • ChemPhysChem, December 2008, Wiley

    Dr Lars Goerigk