Biblio

Found 11 results
Filters: Author is Jesse McDaniel  [Clear All Filters]
2016
McDaniel J, Choi E, Son C-Y, Schmidt J.R, Yethiraj A.  2016.  Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field. Journal of Physical Chemistry B. 120(1):231-243.
2015
McDaniel J, Li S, Tylianakis E, Snurr RQ, Schmidt J.R.  2015.  Evaluation of Force Field Performance for High-Throughput Screening of Gas Uptake in Metal-Organic Frameworks. Journal of Physical Chemistry C. 119(6):3143–3152.
Schmidt J.R, Yu K, McDaniel J.  2015.  Transferable Next-Generation Force Fields from Simple Liquids to Complex Materials. Accounts of Chemical Research. 48(3):548–556.
2014
McDaniel J, Schmidt J.R.  2014.  First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach. The Journal of Physical Chemistry B. 118(28):8042–8053.
McDaniel J, Choi E, Schmidt J.R, Yethiraj A.  2014.  First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]. The Journal of Physical Chemistry Letters. 5:2670–2674.
2013
McDaniel J, Yu K, Schmidt J.R.  2013.  Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal-Organic Frameworks. The Journal of Physical Chemistry C. 117(33):17131-17142.
McDaniel J, Schmidt J.R.  2013.  Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory. The Journal of Physical Chemistry A. 117(10):2053–2066.
2012
Yu K, McDaniel J, Schmidt J.R.  2012.  An efficient multi-scale lattice model approach to screening nano-porous adsorbents. The Journal of Chemical Physics. 137(24):244102.
McDaniel J, Schmidt J.R.  2012.  Robust, Transferable, and Physically Motivated Force Fields for Gas Adsorption in Functionalized Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry C. 116(26):14031-39.
2011
McDaniel J, Yu K, Schmidt J.R.  2011.  Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry B. 116(2):1892-1903.
Yu K, McDaniel J, Schmidt J.R.  2011.  Physically-motivated, robust, ab initio force fields for CO2 and N2. The Journal of Physical Chemistry B. 115(33):10054-10063.