1 |
Semiclassical Dispersion Corrections Efficiently Improve Multiconfigurational Theory with Short-Range Density-Functional Dynamic Correlation Stein CJ, Reiher M Journal of Physical Chemistry A, 124(14), 2834, 2020 |
2 |
Exploration of Reaction Pathways and Chemical Transformation Networks Simm GN, Vaucher AC, Reiher M Journal of Physical Chemistry A, 123(2), 385, 2019 |
3 |
Training Neural Nets To Learn Reactive Potential Energy Surfaces Using Interactive Quantum Chemistry in Virtual Reality Amabilino S, Bratholm LA, Bennie SJ, VaucherM AC, Reiher M, Glowacki DR Journal of Physical Chemistry A, 123(20), 4486, 2019 |
4 |
Dispersion and Halogen-Bonding Interactions: Binding of the Axial Conformers of Monohalo- and (+/-)-trans-1,2-Dihalocyclohexanes in Enantiopure Alleno-Acetylenic Cages Gropp C, Husch T, Trapp N, Reiher M, Diederich F Journal of the American Chemical Society, 139(35), 12190, 2017 |
5 |
Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes Sinha SB, Shopov DY, Sharninghausen LS, Stein CJ, Mercado BQ, Balcells D, Pedersen TB, Reiher M, Brudvig GW, Crabtree RH Journal of the American Chemical Society, 139(28), 9672, 2017 |
6 |
Calculated Resonance Vibrational Raman Optical Activity Spectra of Naproxen and Ibuprofen Krausbeck F, Autschbach J, Reiher M Journal of Physical Chemistry A, 120(49), 9740, 2016 |
7 |
Theoretical Study of Dioxygen Induced Inhibition of [FeFe]-Hydrogenase (vol 48, pg 7127, 2009) Stiebritz MT, Reiher M Inorganic Chemistry, 53(18), 9981, 2014 |
8 |
Activation Barriers of Oxygen Transformation at the Active Site of [FeFe] Hydrogenases Finkelmann AR, Stiebritz MT, Reiher M Inorganic Chemistry, 53(22), 11890, 2014 |
9 |
Theoretical Fe-57 Mossbauer Spectroscopy for Structure Elucidation of [Fe] Hydrogenase Active Site Intermediates Gubler J, Finkelmann AR, Reiher M Inorganic Chemistry, 52(24), 14205, 2013 |
10 |
Kinetic Modeling of Hydrogen Conversion at [Fe] Hydrogenase Active-Site Models Finkelmann AR, Stiebritz MT, Reiher M Journal of Physical Chemistry B, 117(17), 4806, 2013 |