Computational and experimental characterization of a pyrrolidinium-based ionic liquid for electrolyte applications

First-Principles United Atom Force Field for the Ionic Liquid BMIM+BF4–: An Alternative to Charge Scaling

(2016) Chang Yun Son et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO4]) and water

(2016) Yi-Jung Tu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Systematic Refinement of Canongia Lopes–Pádua Force Field for Pyrrolidinium-Based Ionic Liquids

(2015) Vitaly V. Chaban et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Development of an AMOEBA water model using GEM distributed multipoles

(2015) Hedieh Torabifard et al.   THEORETICAL CHEMISTRY ACCOUNTS

GEM*: A Molecular Electronic Density-Based Force Field for Molecular Dynamics Simulations

(2014) Robert E. Duke et al.   Journal of Chemical Theory and Computation

Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids

(2014) Oleg N. Starovoytov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Computational and Experimental Investigation of Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4]

(2014) Justin B. Haskins et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structure–property relationships in ILs: Vaporization enthalpies of pyrrolidinium based ionic liquids

(2013) Dzmitry H. Zaitsau et al.   JOURNAL OF MOLECULAR LIQUIDS

Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids

(2012) Justin B. Hooper et al.   JOURNAL OF CHEMICAL PHYSICS

Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field

(2012) G. Andrés Cisneros   Journal of Chemical Theory and Computation

Li+ Solvation and Transport Properties in Ionic Liquid/Lithium Salt Mixtures: A Molecular Dynamics Simulation Study

(2012) Zhe Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Porous Li4Ti5O12 Coated with N-Doped Carbon from Ionic Liquids for Li-Ion Batteries

(2011) Liang Zhao et al.   ADVANCED MATERIALS

Polarizable Atomic Multipole-Based Molecular Mechanics for Organic Molecules

(2011) Pengyu Ren et al.   Journal of Chemical Theory and Computation

Current Status of the AMOEBA Polarizable Force Field

(2010) Jay W. Ponder et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Chemistry and Molecular Dynamics Simulation Study of Dimethyl Carbonate: Ethylene Carbonate Electrolytes Doped with LiPF6

(2009) Oleg Borodin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

Transport Coefficients, Raman Spectroscopy, and Computer Simulation of Lithium Salt Solutions in an Ionic Liquid

(2008) Marcelo J. Monteiro et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Building better batteries

(2008) M. Armand et al.   NATURE