Related references
Note: Only part of the references are listed.Large-scale ab initio calculations of archetypical ionic liquids
Ekaterina I. Izgorodina et al.
CHEMICAL COMMUNICATIONS (2012)
Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments
Florian Dommert et al.
CHEMPHYSCHEM (2012)
Ionic liquids studied across different scales: A computational perspective
Katharina Wendler et al.
FARADAY DISCUSSIONS (2012)
Interactions between 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and γ-Al2O3 (100) surface calculated by density functional theory
Mateus J. F. Martins et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Studies of structural, dynamical, and interfacial properties of 1-alkyl-3-methylimidazolium iodide ionic liquids by molecular dynamics simulation
Mohammad Hadi Ghatee et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Partial Atomic Charges and Screened Charge Models of the Electrostatic Potential
Bo Wang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer
Hannah R. Leverentz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Locality and Fluctuations: Trends in lmidazolium-Based Ionic Liquids and Beyond
Katharina Wendler et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)
Insight into Hydrazinium Nitrates, Azides, Dicyanamide, and 5-Azidotetrazolate Ionic Materials from Simulations and Experiments
Justin B. Hooper et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
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
Miriam Kohagen et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Nature of Hydrogen Bonding in Charged Hydrogen-Bonded Complexes and Imidazolium-Based Ionic Liquids
Ekaterina I. Izgorodina et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
Understanding the Effect of the C2 Proton in Promoting Low Viscosities and High Conductivities in Imidazolium-Based Ionic Liquids: Part I. Weakly Coordinating Anions
Ekaterina I. Izgorodina et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
X-ray photoelectron spectroscopy of pyrrolidinium-based ionic liquids: cation-anion interactions and a comparison to imidazolium-based analogues
Shuang Men et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
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
Till Cremer et al.
CHEMISTRY-A EUROPEAN JOURNAL (2010)
Structural and dynamical properties of ionic liquids: Competing influences of molecular properties
Heidrun V. Spohr et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Towards multiscale modeling of ionic liquids: From electronic structure to bulk properties
Florian Dommert et al.
JOURNAL OF MOLECULAR LIQUIDS (2010)
Improved United-Atom Force Field for 1-Alkyl-3-methylimidazolium Chloride
Zhiping Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Ionic Charge Reduction and Atomic Partial Charges from First-Principles Calculations of 1,3-Dimethylimidazolium Chloride
Jochen Schmidt et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
On the physical origin of the cation-anion intermediate bond in ionic liquids Part I. Placing a (weak) hydrogen bond between two charges
Sebastian B. C. Lehmann et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Are the Hirshfeld and Mulliken Population Analysis Schemes Consistent With Chemical Intuition?
Soumen Saha et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2009)
Ion-Pair Binding Energies of Ionic Liquids: Can DFT Compete with Ab Initio-Based Methods?
Ekaterina I. Izgorodina et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Polarizable Force Field Development and Molecular Dynamics Simulations of Ionic Liquids
Oleg Borodin
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
On the components of the dielectric constants of ionic liquids: ionic polarization?
Ekaterina I. Izgorodina et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Density functionals with broad applicability in chemistry
Yan Zhao et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Application of static charge transfer within an ionic-liquid force field and its effect on structure and dynamics
Tristan G. A. Youngs et al.
CHEMPHYSCHEM (2008)
Improved grid-based algorithm for Bader charge allocation
Edward Sanville et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Molecular electrostatic properties of ions in an ionic liquid
Carlos E. Resende Prado et al.
MOLECULAR PHYSICS (2006)
Lowdin population analysis with and without rotational invariance
George Bruhn et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2006)
Molecular dynamics simulations of DNA with polarizable force fields: Convergence of an ideal B-DNA structure to the crystallographic structure
Volodymyr Babin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Structure and dynamics of N-methyl-N-propylpyrrolidinium bis(trifluoromethanesulfonyl)imide ionic liquid from molecular dynamics simulations
Oleg Borodin et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Charge transfer interaction in the effective fragment potential method
Hui Li et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The chemical nature of the ⊕C-H•••X- (X=Cl or Br) interaction in imidazolium halide ionic liquids -: art. no. 044504
Y Wang et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
The simulation of imidazolium-based ionic liquids
PA Hunt
MOLECULAR SIMULATION (2006)
Charge distribution in the water molecule - A comparison of methods
F Martin et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Structure of ionic liquids of 1-alkyl-3-methylimidazolium cations: A systematic computer simulation study
SM Urahata et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
CHARMM fluctuating charge force field for proteins: II - Protein/solvent properties from molecular dynamics simulations using a nonadditive electrostatic model
S Patel et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
A refined force field for molecular simulation of imidazolium-based ionic liquids
ZP Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Density and wave function analysis of actinide complexes: What can fuzzy atom, atoms-in-molecules, Mulliken, Lowdin, and natural population analysis tell us?
AE Clark et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Molecular force field for ionic liquids composed of triflate or bistriflylimide anions
JNC Lopes et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Computational study of room temperature molten salts composed by 1-alkyl-3-methylimidazolium cations-force-field proposal and validation
J de Andrade et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Molecular dynamics study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate
TI Morrow et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Computer simulation of a green chemistry room-temperature ionic solvent
CJ Margulis et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density
F De Proft et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Thermodynamic properties of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate from Monte Carlo simulations
JK Shah et al.
GREEN CHEMISTRY (2002)
Intermolecular potentials for simulations of liquid imidazolium salts
CG Hanke et al.
MOLECULAR PHYSICS (2001)
Share Paper
