Molecular modelling of ionic liquids: Perfluorinated anionic species with enlarged halogen substitutions
出版年份 2023 全文链接
标题
Molecular modelling of ionic liquids: Perfluorinated anionic species with enlarged halogen substitutions
作者
关键词
-
出版物
JOURNAL OF MOLECULAR LIQUIDS
Volume 378, Issue -, Pages 121599
出版商
Elsevier BV
发表日期
2023-03-12
DOI
10.1016/j.molliq.2023.121599
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。- Q61 mutant-mediated dynamics changes of the GTP-KRAS complex probed by Gaussian accelerated molecular dynamics and free energy landscapes
- (2022) Jianzhong Chen et al. RSC Advances
- Toxic Effect of Fullerene and Its Derivatives upon the Transmembrane β2-Adrenergic Receptors
- (2022) Longlong Ren et al. MOLECULES
- Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations
- (2022) Zhaoxi Sun et al. Advanced Theory and Simulations
- Enhanced Sampling using Replica Exchange with Non-Equilibrium Switches: A Case Study on Simple Models
- (2022) Shaunak Ketan Badani et al. JOURNAL OF CHEMICAL PHYSICS
- Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
- (2022) Zhaoxi Sun et al. CARBOHYDRATE POLYMERS
- On the structure of cetylpyridinium perchlorate: A combined XRD, NMR, IR and DFT study
- (2022) Oksana Fizer et al. JOURNAL OF MOLECULAR LIQUIDS
- Molecular modelling of ionic liquids: Physical properties of species with extremely long aliphatic chains from a near-optimal regime
- (2022) Zhaoxi Sun et al. JOURNAL OF MOLECULAR LIQUIDS
- Design Two Novel Tetrahydroquinoline Derivatives against Anticancer Target LSD1 with 3D-QSAR Model and Molecular Simulation
- (2022) Yongtao Xu et al. MOLECULES
- SAMPL7 blind predictions using nonequilibrium alchemical approaches
- (2021) Piero Procacci et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Mutation-Induced Impacts on the Switch Transformations of the GDP- and GTP-Bound K-Ras: Insights from Multiple Replica Gaussian Accelerated Molecular Dynamics and Free Energy Analysis
- (2021) Jianzhong Chen et al. Journal of Chemical Information and Modeling
- How sensitive are physical properties of choline chloride–urea mixtures to composition changes: Molecular dynamics simulations and Kirkwood–Buff theory
- (2021) Alper T. Celebi et al. JOURNAL OF CHEMICAL PHYSICS
- Binding thermodynamics and interaction patterns of human purine nucleoside phosphorylase-inhibitor complexes from extensive free energy calculations
- (2021) Zhe Huai et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- A Brief Guide to the Structure of High-Temperature Molten Salts and Key Aspects Making Them Different from Their Low-Temperature Relatives, the Ionic Liquids
- (2021) Shobha Sharma et al. JOURNAL OF PHYSICAL CHEMISTRY B
- BAR‐Based Multi‐Dimensional Nonequilibrium Pulling for Indirect Construction of QM/MM Free Energy Landscapes: Varying the QM Region
- (2021) Zhaoxi Sun et al. Advanced Theory and Simulations
- Virtual Double-System Single-Box for Absolute Dissociation Free Energy Calculations in GROMACS
- (2021) Marina Macchiagodena et al. Journal of Chemical Information and Modeling
- Conformational Fluctuations in GTP-Bound K-Ras: A Metadynamics Perspective with Harmonic Linear Discriminant Analysis
- (2021) Xiaohui Wang Journal of Chemical Information and Modeling
- Macroscopic Differentiators for Microscopic Structural Non-Ideality in Binary Ionic Liquid Mixtures
- (2020) Utkarsh Kapoor et al. JOURNAL OF PHYSICAL CHEMISTRY B
- SAMPL7 TrimerTrip host–guest binding affinities from extensive alchemical and end-point free energy calculations
- (2020) Zhe Huai et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Non-equilibrium approach for binding free energies in cyclodextrins in SAMPL7: force fields and software
- (2020) Yuriy Khalak et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Assessment of GAFF2 and OPLS-AA General Force Fields in Combination with the Water Models TIP3P, SPCE, and OPC3 for the Solvation Free Energy of Druglike Organic Molecules
- (2019) Dario Vassetti et al. Journal of Chemical Theory and Computation
- Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields
- (2019) Dmitry Bedrov et al. CHEMICAL REVIEWS
- Methods To Improve the Calculations of Solvation Model Density Solvation Free Energies and Associated Aqueous pKa Values: Comparison between Choosing an Optimal Theoretical Level, Solute Cavity Scaling, and Using Explicit Solvent Molecules
- (2019) Longkun Xu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions
- (2019) Kai Cui et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical Calculations
- (2018) Tomas Bastys et al. Journal of Chemical Theory and Computation
- Mesoscopic Correlation Functions in Heterogeneous Ionic Liquids
- (2017) Henning Weiss et al. JOURNAL OF PHYSICAL CHEMISTRY B
- How predictive could alchemical derivatives be?
- (2017) Macarena Muñoz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation
- (2017) Zhao X. Sun et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exploring the effect of fluorinated anions on the CO2/N2 separation of supported ionic liquid membranes
- (2017) Andreia S. L. Gouveia et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Pressure-dependent morphology of trihexyl(tetradecyl)phosphonium ionic liquids: A molecular dynamics study
- (2016) Shobha Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions
- (2016) Haoyu S. Yu et al. Chemical Science
- Densities, Viscosities, and Conductivities of the Imidazolium Ionic Liquids [Emim][Ac], [Emim][FAP], [Bmim][BETI], [Bmim][FSI], [Hmim][TFSI], and [Omim][TFSI]
- (2015) Andreas Nazet et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Electrochemical reduction of aromatic ketones in 1-butyl-3-methylimidazolium-based ionic liquids in the presence of carbon dioxide: the influence of the ketone substituent and the ionic liquid anion on bulk electrolysis product distribution
- (2015) Shu-Feng Zhao et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Monte Carlo simulation and SAFT modeling study of the solvation thermodynamics of dimethylformamide, dimethylsulfoxide, ethanol and 1-propanol in the ionic liquid trimethylbutylammonium bis(trifluoromethylsulfonyl)imide
- (2015) A. Vahid et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Ionic liquid thermal stabilities: decomposition mechanisms and analysis tools
- (2013) Cedric Maton et al. CHEMICAL SOCIETY REVIEWS
- 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
- Stability of Ionic Liquids in Application Conditions
- (2012) Ewa Maria Siedlecka et al. CURRENT ORGANIC CHEMISTRY
- Absorption of Carbon Dioxide, Nitrous Oxide, Ethane and Nitrogen by 1-Alkyl-3-methylimidazolium (Cnmim, n = 2,4,6) Tris(pentafluoroethyl)trifluorophosphate Ionic Liquids (eFAP)
- (2012) D. Almantariotis et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Electrochemical Conversion of Methanol and Carbon Dioxide to Dimethyl Carbonate at Graphite-Pt Electrode System
- (2012) Xin Yuan et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- A comparison of phosphorus and fluorine containing IL lubricants for steel on aluminium
- (2012) Anthony E. Somers et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Electrocatalytic carboxylation of aromatic ketones with carbon dioxide in ionic liquid 1-butyl-3-methylimidazoliumtetrafluoborate to α-hydroxy-carboxylic acid methyl ester
- (2011) Qiuju Feng et al. ELECTROCHIMICA ACTA
- Activity Coefficients at Infinite Dilution of Organic Compounds in Four New Imidazolium-Based Ionic Liquids
- (2011) Jean-Charles Moïse et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Polarizability versus mobility: atomistic force field for ionic liquids
- (2011) Vitaly Chaban PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- A new force field model of 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid and acetonitrile mixtures
- (2011) Vitaly V. Chaban 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
- Continuous surface charge polarizable continuum models of solvation. I. General formalism
- (2010) Giovanni Scalmani et al. JOURNAL OF CHEMICAL PHYSICS
- Melting Behavior of Pyrrolidinium-Based Ionic Liquids and Their Binary Mixtures
- (2010) Miriam Kunze et al. Journal of Physical Chemistry C
- Electrochemical carboxylation of α-chloroethylbenzene in ionic liquids compressed with carbon dioxide
- (2010) Yusuke Hiejima et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Using the solvation parameter model to characterize functionalized ionic liquids containing the tris(pentafluoroethyl)trifluorophosphate (FAP) anion
- (2009) Qichao Zhao et al. ANALYTICAL AND BIOANALYTICAL CHEMISTRY
- Ionic Liquids Containing the Tris(pentafluoroethyl)trifluorophosphate Anion: a New Class of Highly Selective and Ultra Hydrophobic Solvents for the Extraction of Polycyclic Aromatic Hydrocarbons Using Single Drop Microextraction
- (2009) Cong Yao et al. ANALYTICAL CHEMISTRY
- Universal Solvation Model Based on the Generalized Born Approximation with Asymmetric Descreening
- (2009) Aleksandr V. Marenich et al. Journal of Chemical Theory and Computation
- PACKMOL: A package for building initial configurations for molecular dynamics simulations
- (2009) L. Martínez et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Applications of ionic liquids in the chemical industry
- (2007) Natalia V. Plechkova et al. CHEMICAL SOCIETY REVIEWS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started