Molecular modelling of ionic liquids: Physical properties of species with extremely long aliphatic chains from a near-optimal regime
Published 2022 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Molecular modelling of ionic liquids: Physical properties of species with extremely long aliphatic chains from a near-optimal regime
Authors
Keywords
-
Journal
JOURNAL OF MOLECULAR LIQUIDS
Volume 367, Issue -, Pages 120492
Publisher
Elsevier BV
Online
2022-10-03
DOI
10.1016/j.molliq.2022.120492
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Using atomic charges to model molecular polarization
- (2022) Frank Jensen PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug Design
- (2022) Carsten Kutzner et al. Journal of Chemical Information and Modeling
- How Fragile We Are: Influence of Stimulator of Interferon Genes (STING) Variants on Pathogen Recognition and Immune Response Efficiency
- (2022) Jeremy Morere et al. Journal of Chemical Information and Modeling
- Primary vs secondary: Directionalized guest coordination in β-cyclodextrin derivatives
- (2022) Zhaoxi Sun et al. CARBOHYDRATE POLYMERS
- “Dividing and Conquering” and “Caching” in Molecular Modeling
- (2021) Xiaoyong Cao et al. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
- 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
- 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
- A General Picture of Cucurbit[8]uril Host–Guest Binding
- (2021) Zhaoxi Sun et al. Journal of Chemical Information and Modeling
- SAMPL7 TrimerTrip host–guest binding poses and binding affinities from spherical-coordinates-biased simulations
- (2020) Zhaoxi Sun JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Enhancing water sampling of buried binding sites using nonequilibrium candidate Monte Carlo
- (2020) Teresa Danielle Bergazin et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Formation and potential application of micelles composed of biocompatible N-lauroyl-amino acid ionic liquids surfactant
- (2020) Rahman Md Moshikur et al. JOURNAL OF MOLECULAR LIQUIDS
- Examining the structure and intermolecular forces of thiazolium-based ionic liquids
- (2020) Christine Castillo et al. JOURNAL OF MOLECULAR LIQUIDS
- 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
- Structural analysis of ionic liquids with symmetric and asymmetric fluorinated anions
- (2019) Man Zhao et al. JOURNAL OF CHEMICAL PHYSICS
- Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions
- (2019) Kai Cui et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Ionic-Liquid-Based Paclitaxel Preparation: A New Potential Formulation for Cancer Treatment
- (2018) Md. Raihan Chowdhury et al. MOLECULAR PHARMACEUTICS
- BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification
- (2018) Xiaohui Wang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Operational Strategies and Comprehensive Evaluation of Menthol Based Deep Eutectic Solvent for the Extraction of Lower Alcohols from Aqueous Media
- (2018) Rupesh Verma et al. ACS Sustainable Chemistry & Engineering
- Pressure-dependent morphology of trihexyl(tetradecyl)phosphonium ionic liquids: A molecular dynamics study
- (2016) Shobha Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Evaluation of solvation free energies for small molecules with the AMOEBA polarizable force field
- (2016) Noor Asidah Mohamed et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Properties of Polyvinylpyrrolidone in a Deep Eutectic Solvent
- (2016) Liel Sapir et al. JOURNAL OF PHYSICAL CHEMISTRY A
- 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
- On the use of ionic liquids as mobile phase additives in high-performance liquid chromatography. A review
- (2015) M.C. García-Alvarez-Coque et al. ANALYTICA CHIMICA ACTA
- An ionic liquid-in-water microemulsion as a potential carrier for topical delivery of poorly water soluble drug: Development, ex-vivo and in-vivo evaluation
- (2015) Shishu Goindi et al. INTERNATIONAL JOURNAL OF PHARMACEUTICS
- Ionic liquid-assisted exfoliation and dispersion: stripping graphene and its two-dimensional layered inorganic counterparts of their inhibitions
- (2015) Sudhir Ravula et al. Nanoscale
- 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
- Development of Novel Ionic Liquid-Based Microemulsion Formulation for Dermal Delivery of 5-Fluorouracil
- (2014) Shishu Goindi et al. AAPS PHARMSCITECH
- Infinite Dilution Activity Coefficients of Solutes Dissolved in Two Trihexyl(tetradecyl)phosphonium Ionic Liquids
- (2014) Fabrice Mutelet et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Ionic liquids provide unique opportunities for oral drug delivery: structure optimization and in vivo evidence of utility
- (2013) Hywel D. Williams et al. CHEMICAL COMMUNICATIONS
- Ionic liquids in drug delivery
- (2013) Julia L Shamshina et al. Expert Opinion on Drug Delivery
- A novel ammonium based eutectic solvent for the treatment of free fatty acid and synthesis of biodiesel fuel
- (2013) Adeeb Hayyan et al. INDUSTRIAL CROPS AND PRODUCTS
- Drug specific, tuning of an ionic liquid's hydrophilic–lipophilic balance to improve water solubility of poorly soluble active pharmaceutical ingredients
- (2013) Parker D. McCrary et al. NEW JOURNAL OF CHEMISTRY
- A novel digestion method based on a choline chloride–oxalic acid deep eutectic solvent for determining Cu, Fe, and Zn in fish samples
- (2012) Emadaldin Habibi et al. ANALYTICA CHIMICA ACTA
- Applications of ionic liquids
- (2012) Divia Dinesh Patel et al. CHEMICAL RECORD
- Phase equilibria of toluene/heptane with tetrabutylphosphonium bromide based deep eutectic solvents for the potential use in the separation of aromatics from naphtha
- (2012) Mukhtar A. Kareem et al. FLUID PHASE EQUILIBRIA
- 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
- The effect of C2 substitution on melting point and liquid phase dynamics of imidazolium based-ionic liquids: insights from molecular dynamics simulations
- (2012) Yong Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Solubilities of Pharmaceutical Compounds in Ionic Liquids
- (2011) K. B. Smith 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
- Phase behaviour and physico-chemical properties of the binary systems {1-ethyl-3-methylimidazolium thiocyanate, or 1-ethyl-3-methylimidazolium tosylate+water, or+an alcohol}
- (2010) Urszula Domańska et al. FLUID PHASE EQUILIBRIA
- Influence of Polarization on Structural, Thermodynamic, and Dynamic Properties of Ionic Liquids Obtained from Molecular Dynamics Simulations
- (2010) Dmitry Bedrov et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Phosphonium-Based Ionic Liquids: An Overview
- (2009) Kevin J. Fraser et al. AUSTRALIAN JOURNAL OF 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
- Prediction of the aqueous solvation free energy of organic compounds by using autocorrelation of molecular electrostatic potential surface properties combined with response surface analysis
- (2008) Lisa Michielan et al. BIOORGANIC & MEDICINAL CHEMISTRY
- The Diels–Alder Reaction in Phosphonium Ionic Liquid Catalysed by Metal Chlorides, Triflates and Triflimides
- (2008) Ewa Janus et al. CATALYSIS LETTERS
- Room temperature ionic liquids and their mixtures: Potential pharmaceutical solvents
- (2008) H. Mizuuchi et al. EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES
- LFER correlations for room temperature ionic liquids: Separation of equation coefficients into individual cation-specific and anion-specific contributions
- (2008) Laura M. Sprunger et al. FLUID PHASE EQUILIBRIA
- Systematic optimization of long-range corrected hybrid density functionals
- (2008) Jeng-Da Chai et al. JOURNAL OF CHEMICAL PHYSICS
- Syntheses of Substituted 3-Methyleneisoindolin-1-ones By a Palladium-Catalyzed Sonogashira Coupling−Carbonylation−Hydroamination Sequence in Phosphonium Salt-Based Ionic liquids
- (2008) Hong Cao et al. ORGANIC LETTERS
- Biocompatible Microemulsions and Their Prospective Uses in Drug Delivery
- (2007) Syamasri Gupta et al. JOURNAL OF PHARMACEUTICAL SCIENCES
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started