| Physically-motivated force fields from symmetry-adapted perturbation theory JG McDaniel, JR Schmidt The Journal of Physical Chemistry A 117 (10), 2053-2066, 2013 | 155 | 2013 |
| Ab Initio, Physically Motivated Force Fields for CO2 Adsorption in Zeolitic Imidazolate Frameworks JG McDaniel, K Yu, JR Schmidt The Journal of Physical Chemistry C 116 (2), 1892-1903, 2012 | 115 | 2012 |
| Evaluation of force field performance for high-throughput screening of gas uptake in metal–organic frameworks JG McDaniel, S Li, E Tylianakis, RQ Snurr, JR Schmidt The Journal of Physical Chemistry C 119 (6), 3143-3152, 2015 | 102 | 2015 |
| Next-generation force fields from symmetry-adapted perturbation theory JG McDaniel, JR Schmidt Annual Review of Physical Chemistry 67 (1), 467-488, 2016 | 90 | 2016 |
| First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4–: An Alternative to Charge Scaling CY Son, JG McDaniel, JR Schmidt, Q Cui, A Yethiraj The Journal of Physical Chemistry B 120 (14), 3560-3568, 2016 | 89 | 2016 |
| Ab Initio Force Fields for Imidazolium-Based Ionic Liquids JG McDaniel, E Choi, CY Son, JR Schmidt, A Yethiraj The Journal of Physical Chemistry B 120 (28), 7024-7036, 2016 | 86 | 2016 |
| Transferable next-generation force fields from simple liquids to complex materials JR Schmidt, K Yu, JG McDaniel Accounts of Chemical Research 48 (3), 548-556, 2015 | 85 | 2015 |
| Ion Correlation and Collective Dynamics in BMIM/BF4-Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit JG McDaniel, CY Son The Journal of Physical Chemistry B 122 (28), 7154-7169, 2018 | 75 | 2018 |
| First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4] E Choi, JG McDaniel, JR Schmidt, A Yethiraj The Journal of Physical Chemistry Letters 5 (15), 2670-2674, 2014 | 69 | 2014 |
| Physically Motivated, Robust, ab Initio Force Fields for CO2 and N2 K Yu, JG McDaniel, JR Schmidt The Journal of Physical Chemistry B 115 (33), 10054-10063, 2011 | 66 | 2011 |
| Robust, transferable, and physically motivated force fields for gas adsorption in functionalized zeolitic imidazolate frameworks JG McDaniel, JR Schmidt The Journal of Physical Chemistry C 116 (26), 14031-14039, 2012 | 64 | 2012 |
| Influence of electronic polarization on the structure of ionic liquids JG McDaniel, A Yethiraj The journal of physical chemistry letters 9 (16), 4765-4770, 2018 | 62 | 2018 |
| First-principles many-body force fields from the gas phase to liquid: A “universal” approach JG McDaniel, JR Schmidt The Journal of Physical Chemistry B 118 (28), 8042-8053, 2014 | 60 | 2014 |
| Understanding the properties of ionic liquids: Electrostatics, structure factors, and their sum rules JG McDaniel, A Yethiraj The Journal of Physical Chemistry B 123 (16), 3499-3512, 2019 | 56 | 2019 |
| Ab initio force fields for organic anions: properties of [BMIM][TFSI],[BMIM][FSI], and [BMIM][OTf] ionic liquids JG McDaniel, CY Son, A Yethiraj The Journal of Physical Chemistry B 122 (14), 4101-4114, 2018 | 53 | 2018 |
| Polarization Effects in Binary [BMIM+][BF4–]/1,2-Dichloroethane, Acetone, Acetonitrile, and Water Electrolytes JG McDaniel The Journal of Physical Chemistry B 122 (15), 4345-4355, 2018 | 40 | 2018 |
| On the miscibility and immiscibility of ionic liquids and water JG McDaniel, A Verma The Journal of Physical Chemistry B 123 (25), 5343-5356, 2019 | 39 | 2019 |
| Proper thermal equilibration of simulations with Drude polarizable models: Temperature-grouped dual-Nosé–Hoover thermostat CY Son, JG McDaniel, Q Cui, A Yethiraj The Journal of Physical Chemistry Letters 10 (23), 7523-7530, 2019 | 36 | 2019 |
| Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids S Park, JG McDaniel The Journal of Chemical Physics 152 (7), 2020 | 34 | 2020 |
| Tuning water networks via ionic liquid/water mixtures A Verma, JP Stoppelman, JG McDaniel International journal of molecular sciences 21 (2), 403, 2020 | 32 | 2020 |
Arun YethirajUniversity of WisconsinVerified email at wisc.edu
