Computational approaches to understanding reaction outcomes of organic processes in ionic liquids
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Title
Computational approaches to understanding reaction outcomes of organic processes in ionic liquids
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Journal
RSC Advances
Volume 5, Issue 45, Pages 35709-35729
Publisher
Royal Society of Chemistry (RSC)
Online
2015-03-27
DOI
10.1039/c4ra14676j
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Note: Only part of the references are listed.- Effect of Modifying the Anion of an Ionic Liquid on the Outcome of an SN2 Process
- (2015) Sinead T. Keaveney et al. AUSTRALIAN JOURNAL OF CHEMISTRY
- The effect of changing the components of an ionic liquid upon the solubility of lignin
- (2015) William E. S. Hart et al. GREEN CHEMISTRY
- Effects of polarizability on the structural and thermodynamics properties of [Cnmim][Gly] ionic liquids (n = 1–4) using EEM/MM molecular dynamic simulations
- (2015) Yang Wu et al. JOURNAL OF CHEMICAL PHYSICS
- The effect of an ionic liquid on the rate of reaction at a phosphorus centre
- (2015) Bradley J. Butler et al. NEW JOURNAL OF CHEMISTRY
- Developing principles for predicting ionic liquid effects on reaction outcome. The importance of the anion in controlling microscopic interactions
- (2015) Sinead T. Keaveney et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Theoretical study on the interactions between ionic liquid and solute molecules for typical separation problems
- (2014) Yafen Dai et al. CHEMICAL PHYSICS LETTERS
- The scaled-charge additive force field for amino acid based ionic liquids
- (2014) Eudes Eterno Fileti et al. CHEMICAL PHYSICS LETTERS
- Electrostatic and Non-covalent Interactions in Dicationic Imidazolium-Sulfonium Salts with Mixed Anions
- (2014) Zhaofu Fei et al. CHEMISTRY-A EUROPEAN JOURNAL
- Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids
- (2014) Junchen XU et al. CHINESE JOURNAL OF CHEMICAL ENGINEERING
- Understanding pretreatment efficacy of four cholinium and imidazolium ionic liquids by chemistry and computation
- (2014) Ning Sun et al. GREEN CHEMISTRY
- Mixing ionic liquids – “simple mixtures” or “double salts”?
- (2014) Gregory Chatel et al. GREEN CHEMISTRY
- A Computational and Experimental Study of the Heat Transfer Properties of Nine Different Ionic Liquids
- (2014) Craig M. Tenney et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- CO2 Absorption in the Protic Ionic Liquid Ethylammonium Nitrate
- (2014) Dzmitry S. Firaha et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Polarizability effects on the structure and dynamics of ionic liquids
- (2014) Ary de Oliveira Cavalcante et al. JOURNAL OF CHEMICAL PHYSICS
- Ionic Liquids Can Selectively Change the Conformational Free-Energy Landscape of Sugar Rings
- (2014) Zack Jarin et al. Journal of Chemical Theory and Computation
- Assessment of the Density Functional Tight Binding Method for Protic Ionic Liquids
- (2014) Matthew A. Addicoat et al. Journal of Chemical Theory and Computation
- Molecular investigation of SO2 gas absorption by ionic liquids: Effects of anion type
- (2014) Morteza Mohammadi et al. JOURNAL OF MOLECULAR LIQUIDS
- Development of a ReaxFF Reactive Force Field for Tetrabutylphosphonium Glycinate/CO2 Mixtures
- (2014) Bo Zhang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Atomistic Force Field for Pyridinium-Based Ionic Liquids: Reliable Transport Properties
- (2014) Iuliia V. Voroshylova et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Role of the Cation in the Solvation of Cellulose by Imidazolium-Based Ionic Liquids
- (2014) Brooks D. Rabideau et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Development of AMOEBA Force Field for 1,3-Dimethylimidazolium Based Ionic Liquids
- (2014) Oleg N. Starovoytov et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- Solubility of Gases in a Common Ionic Liquid from Molecular Dynamics Based Free Energy Calculations
- (2014) Hongjun Liu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Atomistic Insight into Orthoborate-Based Ionic Liquids: Force Field Development and Evaluation
- (2014) Yong-Lei Wang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- The Electrical Double Layer of Dicationic Ionic Liquids at Onion-like Carbon Surface
- (2014) Song Li et al. Journal of Physical Chemistry C
- Combined STM, AFM, and DFT Study of the Highly Ordered Pyrolytic Graphite/1-Octyl-3-methyl-imidazolium Bis(trifluoromethylsulfonyl)imide Interface
- (2014) Timo Carstens et al. Journal of Physical Chemistry C
- First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]
- (2014) Eunsong Choi et al. Journal of Physical Chemistry Letters
- Ultrafast Structure and Dynamics in Ionic Liquids: 2D-IR Spectroscopy Probes the Molecular Origin of Viscosity
- (2014) Zhe Ren et al. Journal of Physical Chemistry Letters
- 3-Dimensional atomic scale structure of the ionic liquid–graphite interface elucidated by AM-AFM and quantum chemical simulations
- (2014) Alister J. Page et al. Nanoscale
- Developing principles for predicting ionic liquid effects on reaction outcome. A demonstration using a simple condensation reaction
- (2014) Sinead T. Keaveney et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- On the origin of ionicity in ionic liquids. Ion pairing versus charge transfer
- (2014) Oldamur Hollóczki et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The alternation effect in ionic liquid homologous series
- (2014) Gabriela Adamová et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- The importance of timescale for hydrogen bonding in imidazolium chloride ionic liquids
- (2014) Ioannis Skarmoutsos et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Acid-catalyzed hydrolysis of lignin β-O-4 linkages in ionic liquid solvents: a computational mechanistic study
- (2014) Benjamin G. Janesko PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2014) Richard P. Matthews et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Tuning the electronic environment of cations and anions using ionic liquid mixtures
- (2014) Ignacio J. Villar-Garcia et al. Chemical Science
- Multiresolution calculation of ionic liquids
- (2014) Barbara Kirchner et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Gas Solubility in Ionic Liquids
- (2013) Zhigang Lei et al. CHEMICAL REVIEWS
- Comparison of Force Fields on the Basis of Various Model Approaches-How To Design the Best Model for the [CnMIM][NTf2] Family of Ionic Liquids
- (2013) Thorsten Köddermann et al. CHEMPHYSCHEM
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- (2013) Thomas Taylor et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) F. Chen et al. JOURNAL OF CHEMICAL PHYSICS
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- (2013) Stefan Zahn et al. JOURNAL OF MOLECULAR LIQUIDS
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- (2013) Haining Liu et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2013) Sergey P. Verevkin et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2013) Karina Shimizu et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2013) Eden E. L. Tanner et al. ORGANIC & BIOMOLECULAR CHEMISTRY
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- (2013) Eden E. L. Tanner et al. ORGANIC & BIOMOLECULAR CHEMISTRY
- Understanding the effect of side groups in ionic liquids on carbon-capture properties: a combined experimental and theoretical effort
- (2013) Fangyong Yan et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessment of Kohn–Sham density functional theory and Møller–Plesset perturbation theory for ionic liquids
- (2013) Stefan Zahn et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Homogenous mixing of ionic liquids: molecular dynamics simulations
- (2013) Rajdeep Singh Payal et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Nano-segregation in ionic liquids: scorpions and vanishing chains
- (2013) Karina Shimizu 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
- Importance of dispersion forces for prediction of thermodynamic and transport properties of some common ionic liquids
- (2013) Ekaterina I. Izgorodina et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Towards solvent-controlled reactivity in ionic liquids
- (2013) Hon Man Yau et al. PURE AND APPLIED CHEMISTRY
- Theoretical study on the mechanism of the reaction of alkylmethylimidazolium cation with benzaldehyde involved in the base-catalyzed Baylis–Hillman reaction
- (2013) Xiaofeng Wei et al. Computational and Theoretical Chemistry
- Towards reaction control using an ionic liquid: biasing outcomes of reactions of benzyl halides
- (2013) Sinead T. Keaveney et al. RSC Advances
- Anion pairs in room temperature ionic liquids predicted by molecular dynamics simulation, verified by spectroscopic characterization
- (2013) Birgit Schwenzer et al. RSC Advances
- CO2Capture in Ionic Liquids: A Review of Solubilities and Experimental Methods
- (2013) Elena Torralba-Calleja et al. Journal of Chemistry
- Pseudo-Encapsulation-Nanodomains for Enhanced Reactivity in Ionic Liquids
- (2012) Cameron C. Weber et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Ionic Liquids for Lignin Processing: Dissolution, Isolation, and Conversion
- (2012) Md. Mokarrom Hossain et al. AUSTRALIAN JOURNAL OF CHEMISTRY
- Mixtures of ionic liquids
- (2012) Heiko Niedermeyer et al. CHEMICAL SOCIETY REVIEWS
- Effects of Cationic Structure on Cellulose Dissolution in Ionic Liquids: A Molecular Dynamics Study
- (2012) Yuling Zhao et al. CHEMPHYSCHEM
- Force Fields for Studying the Structure and Dynamics of Ionic Liquids: A Critical Review of Recent Developments
- (2012) Florian Dommert et al. CHEMPHYSCHEM
- Carbon capture with ionic liquids: overview and progress
- (2012) Xiangping Zhang et al. Energy & Environmental Science
- Deconstruction of lignocellulosic biomass with ionic liquids
- (2012) Agnieszka Brandt et al. GREEN CHEMISTRY
- COSMO-RS Studies: Structure–Property Relationships for CO2 Capture by Reversible Ionic Liquids
- (2012) Maria Gonzalez-Miquel et al. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
- Density, Surface Tension, and Refractive Index of Ionic Liquids Homologue of 1-Alkyl-3-methylimidazolium Tetrafluoroborate [Cnmim][BF4] (n = 2,3,4,5,6)
- (2012) Wei-Guo Xu et al. JOURNAL OF CHEMICAL AND ENGINEERING DATA
- Computational studies of ionic liquids: Size does matter and time too
- (2012) Sonja Gabl et al. JOURNAL OF CHEMICAL PHYSICS
- Molecular dynamics simulation studies of the influence of imidazolium structure on the properties of imidazolium/azide ionic liquids
- (2012) Justin B. Hooper et al. JOURNAL OF CHEMICAL PHYSICS
- Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
- (2012) Katharina Wendler et al. Journal of Chemical Theory and Computation
- Thole Model for Ionic Liquid Polarizability
- (2012) Yixuan Gu et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Quantum Mechanical Continuum Solvation Models for Ionic Liquids
- (2012) Varinia S. Bernales et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Microstructures and Interaction Analyses of Phosphonium-Based Ionic Liquids: A Simulation Study
- (2012) Xiaomin Liu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Hydrogen Bonding in 1-Butyl- and 1-Ethyl-3-methylimidazolium Chloride Ionic Liquids
- (2012) Ioannis Skarmoutsos et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Molecular Dynamic Simulation of Dicationic Ionic Liquids: Effects of Anions and Alkyl Chain Length on Liquid Structure and Diffusion
- (2012) Saeid Yeganegi et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
- Unravelling the Structure of Protic Ionic Liquids with Theoretical and Experimental Methods: Ethyl-, Propyl- and Butylammonium Nitrate Explored by Raman Spectroscopy and DFT Calculations
- (2012) E. Bodo et al. JOURNAL OF PHYSICAL CHEMISTRY B
- First Principle Approach to Solvation by Methylimidazolium-Based Ionic Liquids
- (2012) Elixabete Rezabal et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Development of a united-atom force field for 1-ethyl-3-methylimidazolium tetracyanoborate ionic liquid
- (2012) Thomas Koller et al. MOLECULAR PHYSICS
- Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1
- (2012) Martin Brehm et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Performance of dispersion-corrected density functional theory for the interactions in ionic liquids
- (2012) Stefan Grimme et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- 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
- Comparing reduced partial charge models with polarizable simulations of ionic liquids
- (2012) Christian Schröder PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- On developing coarse-grained models for biomolecular simulation: a review
- (2012) Sereina Riniker et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Assessment of atomic partial charge schemes for polarisation and charge transfer effects in ionic liquids
- (2012) Jason Rigby et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Computational studies on organic reactivity in ionic liquids
- (2012) Cinzia Chiappe et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Refining classical force fields for ionic liquids: theory and application to [MMIM][Cl]
- (2012) Florian Dommert et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- All-atom and united-atom simulations of guanidinium-based ionic liquids
- (2012) XiaoMin Liu et al. Science China-Chemistry
- CL&P: A generic and systematic force field for ionic liquids modeling
- (2012) José N. Canongia Lopes et al. THEORETICAL CHEMISTRY ACCOUNTS
- A new outlook on solubility of carbohydrates and sugar alcohols in ionic liquids
- (2012) Lucinda J. A. Conceiçao et al. RSC Advances
- A Priori Property Estimation of Physical and Reactive CO2 Absorbents
- (2011) J. Völkl et al. CHEMICAL ENGINEERING & TECHNOLOGY
- Room-Temperature Ionic Liquids: Solvents for Synthesis and Catalysis. 2
- (2011) Jason P. Hallett et al. CHEMICAL REVIEWS
- Investigating the origin of entropy-derived rate accelerations in ionic liquids
- (2011) Hon Man Yau et al. FARADAY DISCUSSIONS
- Ionic liquids studied across different scales: A computational perspective
- (2011) Katharina Wendler et al. FARADAY DISCUSSIONS
- Collective translational motions and cage relaxations in molecular ionic liquids
- (2011) Christian Schröder JOURNAL OF CHEMICAL PHYSICS
- A Coarse-Grained Model for Molecular Dynamics Simulations of Native Cellulose
- (2011) Jakob Wohlert 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
- Understanding the Effect of the C2 Proton in Promoting Low Viscosities and High Conductivities in Imidazolium-Based Ionic Liquids: Part I. Weakly Coordinating Anions
- (2011) Ekaterina I. Izgorodina et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2011) Xiujuan Zhong et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2011) Vitaly V. Chaban et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2011) Bitu Birru Hurisso et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2011) Marc Brüssel et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2011) Koichi Fumino et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- X-ray photoelectron spectroscopy of pyrrolidinium-based ionic liquids: cation–anion interactions and a comparison to imidazolium-based analogues
- (2011) Shuang Men et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2011) Christian Schröder et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2011) Benjamin G. Janesko PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2011) Ling-yan Liu et al. TETRAHEDRON LETTERS
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- (2011) Simon Puttick et al. Chemical Science
- Understanding chemical reaction mechanisms in ionic liquids: successes and challenges
- (2010) Colin D. Hubbard et al. CHEMICAL SOCIETY REVIEWS
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- (2010) Till Cremer et al. CHEMISTRY-A EUROPEAN JOURNAL
- The solvent effect on the Diels–Alder reaction in ionic liquids: multiparameter linear solvation energy relationships and theoretical analysis
- (2010) Cinzia Chiappe et al. GREEN CHEMISTRY
- Simulating polarizable molecular ionic liquids with Drude oscillators
- (2010) Christian Schröder et al. JOURNAL OF CHEMICAL PHYSICS
- Structure and Dynamics of 1-Ethyl-3-methylimidazolium Acetate via Molecular Dynamics and Neutron Diffraction
- (2010) D. T. Bowron et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Zhiping Liu et al. JOURNAL OF PHYSICAL CHEMISTRY B
- On the Structure of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models I
- (2010) Tianying Yan et al. JOURNAL OF PHYSICAL CHEMISTRY B
- On the Dynamics of Ionic Liquids: Comparisons between Electronically Polarizable and Nonpolarizable Models II
- (2010) Tianying Yan et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Jochen Schmidt et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Dmitry Bedrov 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
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- (2010) Miriam Kohagen et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Jinming Zhang et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2009) Bo Wu et al. CHEMISTRY-A EUROPEAN JOURNAL
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- (2009) Francesca D'Anna et al. CHEMISTRY-A EUROPEAN JOURNAL
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- (2009) Pekka Koskinen et al. COMPUTATIONAL MATERIALS SCIENCE
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- (2009) Cesar A. López et al. Journal of Chemical Theory and Computation
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- (2009) Yanting Wang et al. Journal of Chemical Theory and Computation
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- (2009) Somisetti V. Sambasivarao et al. Journal of Chemical Theory and Computation
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- (2009) Yongqi Hu et al. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
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- (2009) Riccardo Bini et al. JOURNAL OF ORGANIC CHEMISTRY
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- (2009) Ekaterina I. Izgorodina et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2009) Augusto F. Oliveira et al. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
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- (2009) Hon Man Yau et al. ORGANIC & BIOMOLECULAR CHEMISTRY
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- (2009) Simon Coleman et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2009) Tanja Pott et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2009) Alexey Deyko et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Screening of pairs of ions dissolved in ionic liquids
- (2009) R. M. Lynden-Bell PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2009) Shon Glyn Jones et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2009) Keith E. Gutowski et al. PURE AND APPLIED CHEMISTRY
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- (2009) Riccardo Bini et al. THEORETICAL CHEMISTRY ACCOUNTS
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- (2008) Hon Man Yau et al. CHEMICAL COMMUNICATIONS
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- (2008) Alessandro Triolo et al. CHEMICAL PHYSICS LETTERS
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- (2008) Tsun-Mei Chang et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2008) Marco Klähn et al. JOURNAL OF PHYSICAL CHEMISTRY B
- 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
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- (2008) Robert Byrne et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2008) Camille E. Rosella et al. TETRAHEDRON LETTERS
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