Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theory
Authors
Keywords
-
Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 38, Issue 30, Pages 2559-2569
Publisher
Wiley
Online
2017-07-18
DOI
10.1002/jcc.24880
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Charge-transfer interatomic potential for investigation of the thermal-oxidation growth process of silicon
- (2016) So Takamoto et al. JOURNAL OF APPLIED PHYSICS
- Self-Consistent Determination of Atomic Charges of Ionic Liquid through a Combination of Molecular Dynamics Simulation and Density Functional Theory
- (2016) Ryosuke Ishizuka et al. Journal of Chemical Theory and Computation
- Divide-and-Conquer-Type Density-Functional Tight-Binding Molecular Dynamics Simulations of Proton Diffusion in a Bulk Water System
- (2016) Hiromi Nakai et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Energetic Contributions from the Cation and Anion to the Stability of Carbon Dioxide Dissolved in Imidazolium-Based Ionic Liquids
- (2015) Ryosuke Ishizuka et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A Refined All-Atom Potential for Imidazolium-Based Room Temperature Ionic Liquids: Acetate, Dicyanamide, and Thiocyanate Anions
- (2015) Anirban Mondal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Wetting of water on hexagonal boron nitride@Rh(111): a QM/MM model based on atomic charges derived for nano-structured substrates
- (2015) Dorothea Golze et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Quantitative Prediction of Physical Properties of Imidazolium Based Room Temperature Ionic Liquids through Determination of Condensed Phase Site Charges: A Refined Force Field
- (2014) Anirban Mondal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular dynamics study of the effect of alkyl chain length on melting points of [CnMIM][PF6] ionic liquids
- (2014) Yong Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals
- (2013) K. Lejaeghere et al. CRITICAL REVIEWS IN SOLID STATE AND MATERIALS SCIENCES
- Hirshfeld-E Partitioning: AIM Charges with an Improved Trade-off between Robustness and Accurate Electrostatics
- (2013) T. Verstraelen et al. Journal of Chemical Theory and Computation
- Efficient Linear-Scaling Density Functional Theory for Molecular Systems
- (2013) Rustam Z. Khaliullin et al. Journal of Chemical Theory and Computation
- Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid–Water Mixtures
- (2013) Amir A. Niazi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Making Sense of Enthalpy of Vaporization Trends for Ionic Liquids: New Experimental and Simulation Data Show a Simple Linear Relationship and Help Reconcile Previous Data
- (2013) Sergey P. Verevkin et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Microscopic properties of liquid water from combined ab initio molecular dynamics and energy decomposition studies
- (2013) Rustam Z. Khaliullin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The electronegativity equalization method fused with molecular mechanics: a fluctuating charge and flexible body potential function for [Emim][Gly] ionic liquids
- (2013) Yang Wu et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- cp2k: atomistic simulations of condensed matter systems
- (2013) Jürg Hutter et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Improved Atoms-in-Molecule Charge Partitioning Functional for Simultaneously Reproducing the Electrostatic Potential and Chemical States in Periodic and Nonperiodic Materials
- (2012) Thomas A. Manz et al. Journal of Chemical Theory and Computation
- A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids
- (2012) Yong Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Methods for Computing Accurate Atomic Spin Moments for Collinear and Noncollinear Magnetism in Periodic and Nonperiodic Materials
- (2011) Thomas A. Manz et al. Journal of Chemical Theory and Computation
- Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond
- (2011) Katharina Wendler et al. Journal of Chemical Theory and Computation
- The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylimidazolium Ethylsulfate and Water
- (2011) Carlos E. S. Bernardes et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
- (2010) Thomas A. Manz et al. Journal of Chemical Theory and Computation
- 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
- Molecular Force Field for Ionic Liquids V: Hydroxyethylimidazolium, Dimethoxy-2- Methylimidazolium, and Fluoroalkylimidazolium Cations and Bis(Fluorosulfonyl)Amide, Perfluoroalkanesulfonylamide, and Fluoroalkylfluorophosphate Anions
- (2010) Karina Shimizu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- A Computational Study of the Behavior of the Ionic Liquid [BMIM+][PF6−] Confined Inside Multiwalled Carbon Nanotubes
- (2010) Ramesh Singh et al. Journal of Physical Chemistry C
- Double-Layer Formation of [Bmim][PF6] Ionic Liquid Triggered by Surface Negative Charge
- (2010) Maolin Sha et al. LANGMUIR
- Catalysis and Surface Organometallic Chemistry: A View from Theory and Simulations
- (2009) Philippe Sautet et al. CHEMICAL REVIEWS
- Electrostatic Potential Derived Atomic Charges for Periodic Systems Using a Modified Error Functional
- (2009) Carlos Campañá et al. Journal of Chemical Theory and Computation
- Drastic Phase Transition in Ionic Liquid [Dmim][Cl] Confined Between Graphite Walls: New Phase Formation
- (2009) Maolin Sha et al. Journal of Physical Chemistry C
- Ordering layers of [bmim][PF6] ionic liquid on graphite surfaces: Molecular dynamics simulation
- (2008) Sha Maolin et al. JOURNAL OF CHEMICAL PHYSICS
- GROMACS 4: Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation
- (2008) Berk Hess et al. Journal of Chemical Theory and Computation
- Molecular Force Field for Ionic Liquids IV: Trialkylimidazolium and Alkoxycarbonyl-Imidazolium Cations; Alkylsulfonate and Alkylsulfate Anions
- (2008) José N. Canongia Lopes et al. JOURNAL OF PHYSICAL CHEMISTRY B
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started