Biblio

Found 9 results
Filters: Author is J. R. Schmidt  [Clear All Filters]
2019
Weng T, Schmidt J.R.  2019.  Flexible and Transferable ab Initio Force Field for Zeolitic Imidazolate Frameworks: ZIF-FF. Journal of Physical Chemistry A. ASAP
Han R, Tymińska N, Schmidt J.R, Sholl DS.  2019.  Propagation of Degradation-Induced Defects in Zeolitic Imidazolate Frameworks. Journal of Physical Chemistry C. 123(11):6655-6666.
2018
Wu T, Stone ML, Shearer MJ, Stolt MJ, Guzei IA, Hamers RJ, Lu R, Deng K, Jin S, Schmidt J.R.  2018.  Crystallographic Facet Dependence of the Hydrogen Evolution Reaction on CoPS: Theory and Experiments. ACS Catalysis. 8(2):1143-1152.
Dutta A, Tymińska N, Zhu G, Collins J, Lively RP, Schmidt J.R, Vasenkov S.  2018.  Influence of Hydrogen Sulfide Exposure on the Transport and Structural Properties of the Metal–Organic Framework ZIF-8. J. Phys. Chem. C. 122(13):7278-7287.
2016
McDaniel JG, Choi E, Son CYun, Schmidt J.R, Yethiraj A.  2016.  Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. J. Phys. Chem. B. 120(28):7024-7036.
Van Vleet MJ, Misquitta AJ, Stone AJ, Schmidt J.R.  2016.  Beyond Born–Mayer: Improved Models for Short-Range Repulsion in ab Initio Force Fields. J. Chem. Theory Comput. 12(8):3851-3870.
Zhang C, Han C, Sholl DS, Schmidt J.R.  2016.  Computational Characterization of Defects in Metal–Organic Frameworks: Spontaneous and Water-Induced Point Defects in ZIF-8. The Journal of Physical Chemistry Letters. 7:459-464.
McDaniel JG, Schmidt J.R.  2016.  Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory. Annual Review of Physical Chemistry. 67:467-488.
2015
Cabán-Acevedo M, Stone ML, Schmidt J.R, Thomas JG, Ding Q, Chang H-C, Tsai M-L, He J-H, Jin S.  2015.  Efficient hydrogen evolution catalysis using ternary pyrite-type cobalt phosphosulphide. Nature Materials. 14:1245-1251.