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。Robustness of the Hydrogen Bond and Ion Pair Dynamics in Ionic Liquids to Different Parameters from the Reactive Flux Method
Sascha Gehrke et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2020)
TRAVIS-A free analyzer for trajectories from molecular simulation
M. Brehm et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Water in Protic Ionic Liquids: Properties and Use of a New Class of Electrolytes for Energy-Storage Devices
Timo Stettner et al.
CHEMSUSCHEM (2019)
Predicting Mole-Fraction-Dependent Dissociation for Weak Acids
Jan Blasius et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Hydrogen Bonding of N-Heterocyclic Carbenes in Solution: Mechanisms of Solvent Reorganization
Sascha Gehrke et al.
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Structure and lifetimes in ionic liquids and their mixtures
Sascha Gehrke et al.
FARADAY DISCUSSIONS (2018)
Structure and lifetimes in ionic liquids and their mixtures
Sascha Gehrke et al.
FARADAY DISCUSSIONS (2018)
Molecular Dynamics Simulations of Lithium-Doped Ionic-Liquid Electrolytes
Promit Ray et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2018)
Structural Investigations on Lithium-Doped Protic and Aprotic Ionic Liquids
Promit Ray et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Interactions in Water-Ionic Liquid Mixtures: Comparing Protic and Aprotic Systems
Joshua E. S. J. Reid et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2017)
Predicting the Ionic Product of Water
Eva Perlt et al.
SCIENTIFIC REPORTS (2017)
A Molecular Level Understanding of Template Effects in Ionic Liquids
Roman Elfgen et al.
ACCOUNTS OF CHEMICAL RESEARCH (2017)
The Influence of Cation Structure on the Chemical Physical Properties of Protic Ionic Liquids
Thomas Vogl et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Hydrate-melt electrolytes for high-energy-density aqueous batteries
Yuki Yamada et al.
NATURE ENERGY (2016)
Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids
Martin Brehm et al.
CHEMPHYSCHEM (2015)
Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-fluorinated Aprotic Ionic-Liquid Mixtures
Oldamur Holloczki et al.
CHEMPHYSCHEM (2015)
Safer Electrolytes for Lithium-Ion Batteries: State of the Art and Perspectives
Julian Kalhoff et al.
CHEMSUSCHEM (2015)
Consistent structures and interactions by density functional theory with small atomic orbital basis sets
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Review-Superconcentrated Electrolytes for Lithium Batteries
Yuki Yamada et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2015)
Water-in-salt electrolyte enables high-voltage aqueous lithium-ion chemistries
Liumin Suo et al.
SCIENCE (2015)
Energy applications of ionic liquids
Douglas R. MacFarlane et al.
ENERGY & ENVIRONMENTAL SCIENCE (2014)
Computational and Experimental Investigation of Li-Doped Ionic Liquid Electrolytes: [pyr14][TFSI], [pyr13][FSI], and [EMIM][BF4]
Justin B. Haskins et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2014)
The beneficial effect of protic ionic liquids on the lithium environment in electrolytes for battery applications
Thomas Vogl et al.
JOURNAL OF MATERIALS CHEMISTRY A (2014)
Ion Speciation of Protic Ionic Liquids in Water: Transition from Contact to Solvent-Separated Ion Pairs
Peter Stange et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2013)
Protic ionic liquids as electrolytes for lithium-ion batteries
S. Menne et al.
ELECTROCHEMISTRY COMMUNICATIONS (2013)
Effect of ion structure on conductivity in lithium-doped ionic liquid electrolytes: A molecular dynamics study
Hongjun Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
On the Use of Lithium Iron Phosphate in Combination with Protic Ionic Liquid-Based Electrolytes
N. Boeckenfeld et al.
JOURNAL OF THE ELECTROCHEMICAL SOCIETY (2013)
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
Holger Kruse et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Li+ Salvation and Transport Properties in Ionic Liquid/Lithium Salt Mixtures: A Molecular Dynamics Simulation Study
Zhe Li et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
A Simple AIMD Approach to Derive Atomic Charges for Condensed Phase Simulation of Ionic Liquids
Yong Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Acetonitrile Boosts Conductivity of Imidazolium Ionic Liquids
Vitaly V. Chaban et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2012)
Triethylammonium bis(tetrafluoromethylsulfonyl)amide protic ionic liquid as an electrolyte for electrical double-layer capacitors
Laure Timperman et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
Computational studies of room temperature ionic liquid-water mixtures
B. L. Bhargava et al.
CHEMICAL COMMUNICATIONS (2011)
TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories
Martin Brehm et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
The Structure of Aqueous Solutions of a Hydrophilic Ionic Liquid: The Full Concentration Range of 1-Ethyl-3-methylinnidazolium Ethylsulfate and Water
Carlos E. S. Bernardes et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2011)
A new force field model for the simulation of transport properties of imidazolium-based ionic liquids
Vitaly V. Chaban et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Amino acid-based ionic liquids: using XPS to probe the electronic environment via binding energies
Bitu Birru Hurisso et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (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)
Ionic liquids and catalysis: Recent progress from knowledge to applications
H. Olivier-Bourbigou et al.
APPLIED CATALYSIS A-GENERAL (2010)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Conductivity and Viscosity Behavior of Asymmetric Phosphonium Iodides
Rosa E. Ramirez et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2010)
Hydrogen Bonding in Protic Ionic Liquids: Reminiscent of Water
Koichi Fumino et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2009)
Energy applications of ionic liquids
James F. Wishart
ENERGY & ENVIRONMENTAL SCIENCE (2009)
PACKMOL: A Package for Building Initial Configurations for Molecular Dynamics Simulations
L. Martinez et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2009)
Structural Organization and Transport Properties of Novel Pyrrolidinium-Based Ionic Liquids with Perfluoroalkyl Sulfonylimide Anions
Franca Castiglione et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Effect of Water on Structure of Hydrophilic Imidazolium-Based Ionic Liquid
Toshiyuki Takamuku et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
Ionic liquids as electrolytes for Li-ion batteries-An overview of electrochemical studies
Andrzej Lewandowski et al.
JOURNAL OF POWER SOURCES (2009)
Ionic-liquid materials for the electrochemical challenges of the future
Michel Armand et al.
NATURE MATERIALS (2009)
Understanding ionic liquids at the molecular level: Facts, problems, and controversies
Hermann Weingaertner
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Applications of ionic liquids in the chemical industry
Natalia V. Plechkova et al.
CHEMICAL SOCIETY REVIEWS (2008)
A computational investigation of thermodynamics, structure, dynamics and solvation behavior in modified water models
Swaroop Chatterjee et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Physical and Electrochemical Properties of N-Alkyl-N-methylpyrrolidinium Bis(fluorosulfonyl)imide Ionic Liquids: PY13FSI and PY14FSI
Qian Zhou et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2008)
Ion association in [bmim][PF6]/naphthalene mixtures:: An experimental and computational study
M. G. Del Popolo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Anomalous diffusion of water in [BMIM][TFSI] room-temperature ionic liquid
Anne-Laure Rollet et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Molecular dynamics simulation of nanostructural organization in ionic liquid/water mixtures
Wei Jiang et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2007)
Bronsted acid-base ionic liquids for fuel cell electrolytes
Hirofumi Nakamoto et al.
CHEMICAL COMMUNICATIONS (2007)
Nonpolar, polar, and associating solutes in ionic liquids
Jose N. Canongia Lopes et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Ionic liquids as electrolytes
Maciej Galinski et al.
ELECTROCHIMICA ACTA (2006)
Effect of water on the molecular structure and arrangement of nitrile-functionalized ionic liquids
S Saha et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Accurate Coulomb-fitting basis sets for H to Rn
F Weigend
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Application of ionic liquids to the electrodeposition of metals
Andrew P. Abbott et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Water-induced acceleration of transport properties in hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ionic liquid
M Kanakubo et al.
CHEMISTRY LETTERS (2005)
Molecular dynamics simulation of ionic liquids:: The effect of electronic polarizability
TY Yan et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Molecular force field for ionic liquids composed of triflate or bistriflylimide anions
JNC Lopes et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2004)
Solvent-free electrolytes with aqueous solution - Like conductivities
W Xu et al.
SCIENCE (2003)
A simulation study of water-dialkylimidazolium ionic liquid mixtures
CG Hanke et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2003)
Room temperature dialkylimidazolium ionic liquid-based fuel cells
RF de Souza et al.
ELECTROCHEMISTRY COMMUNICATIONS (2003)
Molecular dynamics study of the ionic liquid 1-n-butyl-3-methylimidazolium hexafluorophosphate
TI Morrow et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2002)
Selective catalytic oxidation of benzyl alcohol and alkylbenzenes in ionic liquids
KR Seddon et al.
GREEN CHEMISTRY (2002)
Pulsed-gradient spin-echo 1H and 19F NMR ionic diffusion coefficient, viscosity, and ionic conductivity of non-chloroaluminate room-temperature ionic liquids
A Noda et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2001)