Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids

Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments

(2012) Florian Dommert et al.   CHEMPHYSCHEM

Interactions between 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and γ-Al2O3 (100) surface calculated by density functional theory

(2012) Mateus J. F. Martins et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Studies of structural, dynamical, and interfacial properties of 1-alkyl-3-methylimidazolium iodide ionic liquids by molecular dynamics simulation

(2012) Mohammad Hadi Ghatee et al.   JOURNAL OF CHEMICAL PHYSICS

Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential

(2012) Bo Wang et al.   Journal of Chemical Theory and Computation

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

(2012) Hannah R. Leverentz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Large-scale ab initio calculations of archetypical ionic liquids

(2011) Ekaterina I. Izgorodina et al.   CHEMICAL COMMUNICATIONS

Ionic liquids studied across different scales: A computational perspective

(2011) Katharina Wendler et al.   FARADAY DISCUSSIONS

Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond

(2011) Katharina Wendler et al.   Journal of Chemical Theory and Computation

Insight into Hydrazinium Nitrates, Azides, Dicyanamide, and 5-Azidotetrazolate Ionic Materials from Simulations and Experiments

(2011) Justin B. Hooper et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nature of Hydrogen Bonding in Charged Hydrogen-Bonded Complexes and Imidazolium-Based Ionic Liquids

(2011) Ekaterina I. Izgorodina et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Understanding the Effect of the C2 Proton in Promoting Low Viscosities and High Conductivities in Imidazolium-Based Ionic Liquids: Part I. Weakly Coordinating Anions

(2011) Ekaterina I. Izgorodina et al.   JOURNAL OF PHYSICAL CHEMISTRY B

X-ray photoelectron spectroscopy of pyrrolidinium-based ionic liquids: cation–anion interactions and a comparison to imidazolium-based analogues

(2011) Shuang Men et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards a Molecular Understanding of Cation-Anion Interactions-Probing the Electronic Structure of Imidazolium Ionic Liquids by NMR Spectroscopy, X-ray Photoelectron Spectroscopy and Theoretical Calculations

(2010) Till Cremer et al.   CHEMISTRY-A EUROPEAN JOURNAL

Structural and dynamical properties of ionic liquids: Competing influences of molecular properties

(2010) Heidrun V. Spohr et al.   JOURNAL OF CHEMICAL PHYSICS

Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride

(2010) Zhiping Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride

(2010) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-methylimidazolium Bromide

(2010) Miriam Kohagen et al.   JOURNAL OF PHYSICAL CHEMISTRY B

On the physical origin of the cation–anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges

(2010) Sebastian B. C. Lehmann et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties

(2009) Florian Dommert et al.   JOURNAL OF MOLECULAR LIQUIDS

Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods?

(2009) Ekaterina I. Izgorodina et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids

(2009) Oleg Borodin   JOURNAL OF PHYSICAL CHEMISTRY B

On the components of the dielectric constants of ionic liquids: ionic polarization?

(2009) Ekaterina I. Izgorodina et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Density Functionals with Broad Applicability in Chemistry

(2008) Yan Zhao et al.   ACCOUNTS OF CHEMICAL RESEARCH

Application of Static Charge Transfer within an Ionic-Liquid Force Field and Its Effect on Structure and Dynamics

(2008) Tristan G. A. Youngs et al.   CHEMPHYSCHEM

Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition?

(2008) Soumen Saha et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY