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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

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Reference TypeJournal (article/letter/editorial)
TitleAb Initio Force Fields for Imidazolium-Based Ionic Liquids
JournalThe Journal of Physical Chemistry B
AuthorsMcDaniel, Jesse G.Author
Choi, EunsongAuthor
Son, Chang YunAuthor
Schmidt, J. R.Author
Yethiraj, ArunAuthor
Year2016 (July 21)Volume120
Issue28
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.6b05328Search in ResearchGate
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Mindat Ref. ID3886752Long-form Identifiermindat:1:5:3886752:7
GUID0
Full ReferenceMcDaniel, 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
Plain TextMcDaniel, 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
In(2016, July) The Journal of Physical Chemistry B Vol. 120 (28) 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
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., 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
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
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., 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
McDaniel, Jesse G., Yethiraj, Arun (2019) Understanding the Properties of Ionic Liquids: Electrostatics, Structure Factors, and Their Sum Rules. The Journal of Physical Chemistry B, 123 (16). 3499-3512 doi:10.1021/acs.jpcb.9b00963
Yu, Kuang, McDaniel, Jesse G., Schmidt, J. R. (2011) Physically Motivated, Robust, ab Initio Force Fields for CO2and N2. The Journal of Physical Chemistry B, 115 (33). 10054-10063 doi:10.1021/jp204563n
McDaniel, Jesse G., Yethiraj, Arun (2018) Grotthuss Transport of Iodide in EMIM/I3 Ionic Crystal. The Journal of Physical Chemistry B, 122 (1). 250-257 doi:10.1021/acs.jpcb.7b09292
McDaniel, Jesse G., Yu, Kuang, Schmidt, J. R. (2012) Ab Initio, Physically Motivated Force Fields for CO2Adsorption in Zeolitic Imidazolate Frameworks. The Journal of Physical Chemistry C, 116 (2). 1892-1903 doi:10.1021/jp209335y
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
 
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