Publications

Found 20 results
2017
J. G. McDaniel and Yethiraj, A., Coupling between the Dynamics of Water and Surfactants in Lyotropic Liquid Crystals, The Journal of Physical Chemistry B, vol. 121, no. 19, pp. 5048 - 5057, 2017.
S. Mantha, McDaniel, J. G., Perroni, D. V., Mahanthappa, M. K., and Yethiraj, A., Electrostatic Interactions Govern “Odd/Even” Effects in Water-Induced Gemini Surfactant Self-Assembly, The Journal of Physical Chemistry B, vol. 121, no. 3, pp. 565 - 576, 2017.
J. G. McDaniel and Yethiraj, A., Proton Diffusion Through Bilayer Pores, The Journal of Physical Chemistry B, vol. 121, pp. 9247-9259, 2017.
2016
J. G. McDaniel and Yethiraj, A., Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions” [J. Chem. Phys. 141, 064905 (2014)], The Journal of Chemical Physics, vol. 144, no. 13, p. 137101, 2016.
J. G. McDaniel, Choi, E., Son, C. - Y., Schmidt, J. R., and Yethiraj, A., Conformational and Dynamic Properties of Poly(ethylene oxide) in an Ionic Liquid: Development and Implementation of a First-Principles Force Field, The Journal of Physical Chemistry B, vol. 120, no. 1, pp. 231 - 243, 2016.
J. G. McDaniel, Mantha, S., and Yethiraj, A., Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals, The Journal of Physical Chemistry B, vol. 120, no. 41, pp. 10860 - 10868, 2016.
C. Yun Son, McDaniel, J. G., Schmidt, J. R., Cui, Q., and Yethiraj, A., First-Principles United Atom Force Field for the Ionic Liquid BMIM + BF 4 : An Alternative to Charge Scaling, The Journal of Physical Chemistry B, vol. 120, no. 14, pp. 3560 - 3568, 2016.
J. G. McDaniel, Choi, E., Son, C. Yun, Schmidt, J. R., and Yethiraj, A., Ab Initio Force Fields for Imidazolium-Based Ionic Liquids, The Journal of Physical Chemistry B, vol. 120, no. 28, pp. 7024 - 7036, 2016.
J. G. McDaniel and Yethiraj, A., Importance of hydrophobic traps for proton diffusion in lyotropic liquid crystals, The Journal of Chemical Physics, vol. 144, no. 9, p. 094705, 2016.
J. G. McDaniel and Schmidt, J. R., Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory, Annual Review of Physical Chemistry, vol. 67, no. 1, pp. 467 - 488, 2016.
2014
J. G. McDaniel and Schmidt, J. R., First-Principles Many-Body Force Fields from the Gas Phase to Liquid: A “Universal” Approach, The Journal of Physical Chemistry B, vol. 118, no. 28, pp. 8042 - 8053, 2014.
E. Choi, McDaniel, J. G., Schmidt, J. R., and Yethiraj, A., First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF 4 ], The Journal of Physical Chemistry Letters, vol. 5, no. 15, pp. 2670 - 2674, 2014.
2013
J. G. McDaniel, Yu, K., and Schmidt, J. R., Microscopic Origins of Enhanced Gas Adsorption and Selectivity in Mixed-Linker Metal–Organic Frameworks, The Journal of Physical Chemistry C, vol. 117, no. 33, pp. 17131 - 17142, 2013.
J. G. McDaniel and Schmidt, J. R., Physically-Motivated Force Fields from Symmetry-Adapted Perturbation Theory, The Journal of Physical Chemistry A, vol. 117, no. 10, pp. 2053 - 2066, 2013.
2011
K. Yu, McDaniel, J. G., and Schmidt, J. R., Physically Motivated, Robust, ab Initio Force Fields for CO 2 and N 2, The Journal of Physical Chemistry B, vol. 115, no. 33, pp. 10054 - 10063, 2011.