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Jesse McDaniel
Jesse McDaniel
Assistant Professor, Georgia Institute of Technology
Verified email at gatech.edu - Homepage
Title
Cited by
Cited by
Year
Physically-motivated force fields from symmetry-adapted perturbation theory
JG McDaniel, JR Schmidt
The Journal of Physical Chemistry A 117 (10), 2053-2066, 2013
1482013
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
1112012
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
962015
Next-generation force fields from symmetry-adapted perturbation theory
JG McDaniel, JR Schmidt
Annual Review of Physical Chemistry 67, 467-488, 2016
832016
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
822016
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
792016
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
782015
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
662014
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
642018
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
642011
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
602012
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
592018
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
592014
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
532019
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
432018
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
372018
Proper thermal equilibration of simulations with Drude polarizable models: Temperature-grouped dual-Nosť–Hoover thermostat
CY Son, JG McDaniel, Q Cui, A Yethiraj
The Journal of Physical Chemistry Letters 10 (23), 7523-7530, 2019
322019
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
312020
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
312019
Tuning water networks via ionic liquid/water mixtures
A Verma, JP Stoppelman, JG McDaniel
International journal of molecular sciences 21 (2), 403, 2020
272020
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