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Son, Chang Yun, McDaniel, Jesse G., Schmidt, J. R., Cui, Qiang, Yethiraj, Arun (2016) First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4–: An Alternative to Charge Scaling. The Journal of Physical Chemistry B, 120 (14). 3560-3568 doi:10.1021/acs.jpcb.5b12371

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Reference TypeJournal (article/letter/editorial)
TitleFirst-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4–: An Alternative to Charge Scaling
JournalThe Journal of Physical Chemistry B
AuthorsSon, Chang YunAuthor
McDaniel, Jesse G.Author
Schmidt, J. R.Author
Cui, QiangAuthor
Yethiraj, ArunAuthor
Year2016 (April 14)Volume120
Issue14
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.5b12371Search in ResearchGate
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Mindat Ref. ID3886329Long-form Identifiermindat:1:5:3886329:3
GUID0
Full ReferenceSon, Chang Yun, McDaniel, Jesse G., Schmidt, J. R., Cui, Qiang, Yethiraj, Arun (2016) First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4–: An Alternative to Charge Scaling. The Journal of Physical Chemistry B, 120 (14). 3560-3568 doi:10.1021/acs.jpcb.5b12371
Plain TextSon, Chang Yun, McDaniel, Jesse G., Schmidt, J. R., Cui, Qiang, Yethiraj, Arun (2016) First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4–: An Alternative to Charge Scaling. The Journal of Physical Chemistry B, 120 (14). 3560-3568 doi:10.1021/acs.jpcb.5b12371
In(2016, April) The Journal of Physical Chemistry B Vol. 120 (14) American Chemical Society (ACS)

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McDaniel, Jesse G., Choi, Eunsong, Son, Chang-Yun, Schmidt, J. R., Yethiraj, Arun (2016) 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, 120 (1). 231-243 doi:10.1021/acs.jpcb.5b10065
Choi, Eunsong, McDaniel, Jesse G., Schmidt, J. R., Yethiraj, Arun (2014) First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]. The Journal of Physical Chemistry Letters, 5 (15). 2670-2674 doi:10.1021/jz5010945
McDaniel, Jesse G., Choi, Eunsong, Son, Chang Yun, Schmidt, J. R., Yethiraj, Arun (2016) Ab Initio Force Fields for Imidazolium-Based Ionic Liquids. The Journal of Physical Chemistry B, 120 (28). 7024-7036 doi:10.1021/acs.jpcb.6b05328
McDaniel, Jesse G., Son, Chang Yun, Yethiraj, Arun (2018) Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids. The Journal of Physical Chemistry B, 122 (14). 4101-4114 doi:10.1021/acs.jpcb.8b01221
Son, Chang Yun, McDaniel, Jesse G., Cui, Qiang, Yethiraj, Arun (2018) Conformational and Dynamic Properties of Poly(ethylene oxide) in BMIM+BF4–: A Microsecond Computer Simulation Study Using ab Initio Force Fields. Macromolecules, 51. 5336-5345 doi:10.1021/acs.macromol.8b01002
McDaniel, Jesse G., Son, Chang Yun (2018) Ion Correlation and Collective Dynamics in BMIM/BF4-Based Organic Electrolytes: From Dilute Solutions to the Ionic Liquid Limit. The Journal of Physical Chemistry B, 122 (28). 7154-7169 doi:10.1021/acs.jpcb.8b04886
Jeong, Kyeong-jun, McDaniel, Jesse G., Yethiraj, Arun (2021) Deep Eutectic Solvents: Molecular Simulations with a First-Principles Polarizable Force Field. The Journal of Physical Chemistry B, 125 (26) 7177-7186 doi:10.1021/acs.jpcb.1c01692
Cui, Kai, Yethiraj, Arun, Schmidt, J. R. (2019) Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions. The Journal of Physical Chemistry B, 123 (43). 9222-9229 doi:10.1021/acs.jpcb.9b08033
McDaniel, Jesse G., Mantha, Sriteja, Yethiraj, Arun (2016) Dynamics of Water in Gemini Surfactant-Based Lyotropic Liquid Crystals. The Journal of Physical Chemistry B, 120 (41). 10860-10868 doi:10.1021/acs.jpcb.6b08087
Son, Chang Yun, McDaniel, Jesse G., Cui, Qiang, Yethiraj, Arun (2019) Proper Thermal Equilibration of Simulations with Drude Polarizable Models: Temperature-Grouped Dual-Nosé–Hoover Thermostat. The Journal of Physical Chemistry Letters, 10 (23). 7523-7530 doi:10.1021/acs.jpclett.9b02983
Jeong, Kyeong-jun, McDaniel, Jesse G., Yethiraj, Arun (2020) A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions. The Journal of Physical Chemistry B, 124 (34) 7475-7483 doi:10.1021/acs.jpcb.0c05814
 
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