Performance of dispersion-corrected density functional theory for the interactions in ionic liquids
出版年份 2012 全文链接
标题
Performance of dispersion-corrected density functional theory for the interactions in ionic liquids
作者
关键词
-
出版物
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 14, Issue 14, Pages 4875
出版商
Royal Society of Chemistry (RSC)
发表日期
2012-03-01
DOI
10.1039/c2cp24096c
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Difficulties in applying pure Kohn–Sham density functional theory electronic structure methods to protein molecules
- (2012) Elias Rudberg JOURNAL OF PHYSICS-CONDENSED MATTER
- Going Full Circle: Phase-Transition Thermodynamics of Ionic Liquids
- (2011) Ulrich Preiss et al. CHEMISTRY-A EUROPEAN JOURNAL
- System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces
- (2011) Stephan Ehrlich et al. CHEMPHYSCHEM
- Benchmarking Density Functional Methods against the S66 and S66x8 Datasets for Non-Covalent Interactions
- (2011) Lars Goerigk et al. CHEMPHYSCHEM
- TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
- (2011) Martin Brehm et al. Journal of Chemical Information and Modeling
- Dispersion interactions in room-temperature ionic liquids: Results from a non-empirical density functional
- (2011) Jorge Kohanoff et al. JOURNAL OF CHEMICAL PHYSICS
- Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases
- (2011) Michael S. Marshall et al. JOURNAL OF CHEMICAL PHYSICS
- S66: A Well-balanced Database of Benchmark Interaction Energies Relevant to Biomolecular Structures
- (2011) Jan Řezáč et al. Journal of Chemical Theory and Computation
- Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
- (2011) Waldemar Hujo et al. Journal of Chemical Theory and Computation
- Effect of the damping function in dispersion corrected density functional theory
- (2011) Stefan Grimme et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Influence of Ester Functional Groups on the Liquid-Phase Structure and Solvation Properties of Imidazolium-Based Ionic Liquids
- (2011) Alfonso S. Pensado et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Effect of Cation Symmetry on the Morphology and Physicochemical Properties of Imidazolium Ionic Liquids
- (2011) Wei Zheng et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Electronic structure calculations and physicochemical experiments quantify the competitive liquid ion association and probe stabilisation effects for nitrobenzospiropyran in phosphonium-based ionic liquids
- (2011) Damien Thompson et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Towards large-scale, fully ab initio calculations of ionic liquids
- (2011) Ekaterina I. Izgorodina PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
- (2011) Lars Goerigk et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theoretical study on cation–anion interaction and vibrational spectra of 1-allyl-3-methylimidazolium-based ionic liquids
- (2011) Xiaopeng Xuan et al. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
- Density functional theory with London dispersion corrections
- (2011) Stefan Grimme Wiley Interdisciplinary Reviews-Computational Molecular Science
- Historical Perspective and Current Outlook for Molecular Dynamics As a Chemical Engineering Tool
- (2010) E. J. Maginn et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Dye Sensitized Solar Cells
- (2010) Di Wei INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- Nonlocal van der Waals density functional: The simpler the better
- (2010) Oleg A. Vydrov et al. JOURNAL OF CHEMICAL PHYSICS
- Property-optimized Gaussian basis sets for molecular response calculations
- (2010) Dmitrij Rappoport et al. JOURNAL OF CHEMICAL PHYSICS
- A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
- (2010) Stefan Grimme et al. JOURNAL OF CHEMICAL PHYSICS
- Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage
- (2010) Elias Rudberg et al. Journal of Chemical Theory and Computation
- The role of hydrogen atoms in interactions involving imidazolium-based ionic liquids
- (2010) V. Kempter et al. JOURNAL OF MOLECULAR STRUCTURE
- Thermochemistry of imidazolium-based ionic liquids: experiment and first-principles calculations
- (2010) Sergey P. Verevkin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Higher-accuracy van der Waals density functional
- (2010) Kyuho Lee et al. PHYSICAL REVIEW B
- A Review of Ionic Liquids for Green Molecular Lubrication in Nanotechnology
- (2010) Manuel Palacio et al. TRIBOLOGY LETTERS
- Phase behaviour of trihexyl(tetradecyl)phosphonium chloride, nonane and water
- (2009) Kris Anderson et al. GREEN CHEMISTRY
- 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
- Excess Electron Solvation in an Imidazolium-Based Room-Temperature Ionic Liquid Revealed by Ab Initio Molecular Dynamics Simulations
- (2009) Zhiping Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Unexpected Hydrogen Bond Dynamics in Imidazolium-Based Ionic Liquids
- (2009) Jens Thar et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Morphology and intermolecular dynamics of 1-alkyl-3-methylimidazolium bis{(trifluoromethane)sulfonyl}amide ionic liquids: structural and dynamic evidence of nanoscale segregation
- (2009) Olga Russina et al. JOURNAL OF PHYSICS-CONDENSED MATTER
- Ionic Liquids as Lubricants of Titanium–Steel Contact. Part 2: Friction, Wear and Surface Interactions at High Temperature
- (2009) A. E. Jiménez et al. TRIBOLOGY LETTERS
- Intermolecular Forces in an Ionic Liquid ([Mmim][Cl]) versus Those in a Typical Salt (NaCl)
- (2008) Stefan Zahn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- MP2 and QCISD(T) study on the convergence of interaction energies of weak O–H⋯F–C, C–H⋯O, and C–H⋯F–C hydrogen bridges
- (2008) Isabella Hyla-Kryspin et al. CHEMICAL PHYSICS
- Why are ionic liquid ions mainly associated in water? A Car–Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture
- (2008) C. Spickermann et al. JOURNAL OF CHEMICAL PHYSICS
- Validation of Dispersion-Corrected Density Functional Theory Approaches for Ionic Liquid Systems
- (2008) Stefan Zahn et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ab Initio Molecular Dynamics Simulation of a 1-Ethyl-3-methylimidazolium Fluoride−Hydrogen Fluoride Mixture
- (2008) B. L. Bhargava et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Conformational Analysis of 1-Butyl-3-methylimidazolium by CCSD(T) Level Ab Initio Calculations: Effects of Neighboring Anions
- (2008) Seiji Tsuzuki et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Thermodynamic properties of ionic liquids—a cluster approach
- (2008) Ralf Ludwig PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO–MP2 theory
- (2008) Bernd Doser et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Nature and magnitude of aromatic stacking of nucleic acid bases
- (2008) Jiří Šponer et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Nuclear magnetic resonance spectroscopic studies of the trihexyl (tetradecyl) phosphonium chloride ionic liquid mixtures with water
- (2008) Jerrod Dwan et al. Open Chemistry
Find Funding. Review Successful Grants.
Explore over 25,000 new funding opportunities and over 6,000,000 successful grants.
ExploreDiscover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversation