Two Different Models to Predict Ionic-Liquid Diffraction Patterns: Fixed-Charge versus Polarizable Potentials

Toxicity of ionic liquids prepared from biomaterials

(2013) W. Gouveia et al.   CHEMOSPHERE

Conformational isomerisms and nano-aggregation in substituted alkylammonium nitrates ionic liquids: An x-ray and computational study of 2-methoxyethylammonium nitrate

(2013) Marco Campetella et al.   JOURNAL OF CHEMICAL PHYSICS

Nano-segregation in ionic liquids: scorpions and vanishing chains

(2013) Karina Shimizu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Comparing intermediate range order for alkyl- vs. ether-substituted cations in ionic liquids

(2012) Alessandro Triolo et al.   CHEMICAL COMMUNICATIONS

The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations

(2012) Lorenzo Gontrani 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

Liquid Structure of 1-Ethyl-3-methylimidazolium Alkyl Sulfates by X-ray Scattering and Molecular Dynamics

(2012) Marina Macchiagodena et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The Interpretation of Diffraction Patterns of Two Prototypical Protic Ionic Liquids: a Challenging Task for Classical Molecular Dynamics Simulations

(2012) Lorenzo Gontrani et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Heterogeneity and Unique Distorted Hydrogen Bonding in Primary Ammonium Nitrate Ionic Liquids Studied by High-Energy X-ray Diffraction Experiments and MD Simulations

(2012) Xuedan Song et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Crystal Polymorphism of Hexylammonium Chloride and Structural Properties of Its Mixtures with Water

(2012) Valentina Migliorati et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Automation of AMOEBA polarizable force field parameterization for small molecules

(2012) Johnny C. Wu et al.   THEORETICAL CHEMISTRY ACCOUNTS

New experimental evidence supporting the mesoscopic segregation model in room temperature ionic liquids

(2011) Olga Russina et al.   FARADAY DISCUSSIONS

Liquid structure of 1-alkyl-3-methylimidazolium-hexafluorophosphates by wide angle x-ray and neutron scattering and molecular dynamics

(2011) Marina Macchiagodena et al.   JOURNAL OF CHEMICAL PHYSICS

Crystal Polymorphism of Propylammonium Chloride and Structural Properties of Its Mixture with Water

(2011) Valentina Migliorati et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mesoscopic Structural Heterogeneities in Room-Temperature Ionic Liquids

(2011) Olga Russina et al.   Journal of Physical Chemistry Letters

Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations

(2010) Dmitry Bedrov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Structural Properties of 1-Alkyl-3-methylimidazolium Bis{(trifluoromethyl)sulfonyl}amide Ionic Liquids: X-ray Diffraction Data and Molecular Dynamics Simulations

(2010) Enrico Bodo et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Current Status of the AMOEBA Polarizable Force Field

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

Structural Determination of Ionic Liquids with Theoretical Methods: C8mimBr and C8mimCl. Strength and Weakness of Current Force Fields

(2010) E. Bodo et al.   Journal of Physical Chemistry Letters

An energy dispersive x-ray scattering and molecular dynamics study of liquid dimethyl carbonate

(2009) Lorenzo Gontrani et al.   JOURNAL OF CHEMICAL PHYSICS