| 1 |
Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights (vol 123, pg 7057, 2019)
Wappett DA, Goerigk L
Journal of Physical Chemistry A, 124(5), 1062, 2020 |
| 2 |
Toward a Quantum-Chemical Benchmark Set for Enzymatically Catalyzed Reactions: Important Steps and Insights
Wappett DA, Goerigk L
Journal of Physical Chemistry A, 123(32), 7057, 2019 |
| 3 |
A Comprehensive Assessment of the Effectiveness of Orbital Optimization in Double-Hybrid Density Functionals in the Treatment of Thermochemistry, Kinetics, and Noncovalent Interactions
Najibi A, Goerigk L
Journal of Physical Chemistry A, 122(25), 5610, 2018 |
| 4 |
Visible-Light-Driven "On"/"Off" Photochromism of a Polyoxometalate Diarylethene Coordination Complex
Xu JJ, Volfova H, Mulder RJ, Goerigk L, Bryant G, Riedle E, Ritchie C
Journal of the American Chemical Society, 140(33), 10482, 2018 |
| 5 |
Recommending Hartree-Fock Theory with London-Dispersion and Basis-Set-Superposition Corrections for the Optimization or Quantum Refinement of Protein Structures
Goerigk L, Collyer CA, Reimers JR
Journal of Physical Chemistry B, 118(50), 14612, 2014 |
| 6 |
Calculation of Electronic Circular Dichroism Spectra with Time-Dependent Double-Hybrid Density Functional Theory
Goerigk L, Grimme S
Journal of Physical Chemistry A, 113(4), 767, 2009 |
| 7 |
Optimization and Basis-Set Dependence of a Restricted-Open-Shell Form of B2-PLYP Double-Hybrid Density Functional Theory
Graham DC, Menon AS, Goerigk L, Grimme S, Radom L
Journal of Physical Chemistry A, 113(36), 9861, 2009 |
