Jesse McDaniel
Jesse McDaniel
Verified email at gatech.edu
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
992013
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
982012
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
562015
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
512016
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
512015
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
492012
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
472011
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
462014
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
442016
Next-generation force fields from symmetry-adapted perturbation theory
JG McDaniel, JR Schmidt
Annual Review of Physical Chemistry 67, 467-488, 2016
412016
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
392014
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
252018
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
212018
Microscopic origins of enhanced gas adsorption and selectivity in mixed-linker metal–organic frameworks
JG McDaniel, K Yu, JR Schmidt
The Journal of Physical Chemistry C 117 (33), 17131-17142, 2013
172013
Comment on “Isolating the non-polar contributions to the intermolecular potential for water-alkane interactions”[J. Chem. Phys. 141, 064905 (2014)]
JG McDaniel, A Yethiraj
The Journal of Chemical Physics 144 (13), 137101, 2016
162016
Conformational and dynamic properties of poly (ethylene oxide) in an ionic liquid: Development and implementation of a first-principles force field
JG McDaniel, E Choi, CY Son, JR Schmidt, A Yethiraj
The Journal of Physical Chemistry B 120 (1), 231-243, 2016
142016
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
132018
An efficient multi-scale lattice model approach to screening nano-porous adsorbents
K Yu, JG McDaniel, JR Schmidt
The Journal of chemical physics 137 (24), 244102, 2012
132012
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
122018
Electrostatic interactions govern “Odd/Even” effects in water-induced gemini surfactant self-assembly
S Mantha, JG McDaniel, DV Perroni, MK Mahanthappa, A Yethiraj
The Journal of Physical Chemistry B 121 (3), 565-576, 2017
112017
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Articles 1–20