화학공학소재연구정보센터
검색결과 : 56건
No. Article
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