NEXAFS spectroscopy of ionic liquids: experiments versus calculations

X-ray and Electron Spectroscopy of Water

(2016) Thomas Fransson et al.   CHEMICAL REVIEWS

Ionic Liquid Ordering at an Oxide Surface

(2016) Michael Wagstaffe et al.   CHEMPHYSCHEM

Mechanistic insights into lignin depolymerisation in acidic ionic liquids

(2016) Gilbert F. De Gregorio et al.   GREEN CHEMISTRY

Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems

(2016) Nicholas A. Besley   Journal of Chemical Theory and Computation

Undistorted X-ray Absorption Spectroscopy Using s-Core-Orbital Emissions

(2016) Ronny Golnak et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Correlation between Soft X-ray Absorption and Emission Spectra of the Nitrogen Atoms within Imidazolium-Based Ionic Liquids

(2016) Yuka Horikawa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A detailed assignment of NEXAFS resonances of imidazolium based ionic liquids

(2016) Christopher Ehlert et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Joint Analysis of Radiative and Non-Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous Solutions

(2016) Ronny Golnak et al.   Scientific Reports

Ionic liquids: not always innocent solvents for cellulose

(2015) Matthew T. Clough et al.   GREEN CHEMISTRY

Novel SCS-IL-MP2 and SOS-IL-MP2 Methods for Accurate Energetics of Large-Scale Ionic Liquid Clusters

(2015) Jason Rigby et al.   Journal of Chemical Theory and Computation

Solvation of an Excess Electron in Pyrrolidinium Dicyanamide Based Ionic Liquids

(2015) Changhui Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Probing the mechanism of CO2 capture in diamine-appended metal–organic frameworks using measured and simulated X-ray spectroscopy

(2015) Walter S. Drisdell et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clusters

(2015) Richard P. Matthews et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

X-ray spectroscopy for chemistry in the 2-4 keV energy regime at the XMaS beamline: ionic liquids, Rh and Pd catalysts in gas and liquid environments, and Cl contamination in γ-Al2O3

(2015) Paul B. J. Thompson et al.   JOURNAL OF SYNCHROTRON RADIATION

Highly efficient separation of rare earths from nickel and cobalt by solvent extraction with the ionic liquid trihexyl(tetradecyl)phosphonium nitrate: a process relevant to the recycling of rare earths from permanent magnets and nickel metal hydride batteries

(2014) Tom Vander Hoogerstraete et al.   GREEN CHEMISTRY

Inexpensive ionic liquids: [HSO4]−-based solvent production at bulk scale

(2014) Long Chen et al.   GREEN CHEMISTRY

Refined Method for Predicting Electrochemical Windows of Ionic Liquids and Experimental Validation Studies

(2014) Yong Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Competitive pi interactions and hydrogen bonding within imidazolium ionic liquids

(2014) Richard P. Matthews et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The ionic liquid–vacuum outer atomic surface: a low-energy ion scattering study

(2014) Ignacio J. Villar-Garcia et al.   Chemical Science

The role of Hartree–Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited

(2013) G. Capano et al.   CHEMICAL PHYSICS LETTERS

On the possibility of using XANES to investigate bromide-based ionic liquids

(2013) Andrea Zitolo et al.   CHEMICAL PHYSICS LETTERS

Energy applications of ionic liquids

(2013) Douglas R. MacFarlane et al.   Energy & Environmental Science

Sulfur 1s near edge x-ray absorption fine structure spectroscopy of thiophenic and aromatic thioether compounds

(2013) Shirin Behyan et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics of Excess Electronic Charge in Aliphatic Ionic Liquids Containing the Bis(trifluoromethylsulfonyl)amide Anion

(2013) Changhui Xu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Excess Dielectron in an Ionic Liquid as a Dynamic Bipolaron

(2013) Jinxiang Liu et al.   PHYSICAL REVIEW LETTERS

Deconstruction of lignocellulosic biomass with ionic liquids

(2012) Agnieszka Brandt et al.   GREEN CHEMISTRY

The x-ray absorption spectroscopy model of solvation about sulfur in aqueous L-cysteine

(2012) Ritimukta Sarangi et al.   JOURNAL OF CHEMICAL PHYSICS

Exploring Electrochemical Windows of Room-Temperature Ionic Liquids: A Computational Study

(2012) Yong-Hui Tian et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Interionic Interactions in Imidazolic Ionic Liquids Probed by Soft X-ray Absorption Spectroscopy

(2012) Fabio Rodrigues et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Mechanical Continuum Solvation Models for Ionic Liquids

(2012) Varinia S. Bernales et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of the ionic liquid/gas surface on ionic liquid chemistry

(2012) Kevin R. J. Lovelock   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems

(2012) Stephen T. Skowron et al.   THEORETICAL CHEMISTRY ACCOUNTS

Ionic Liquids-Based Extraction: A Promising Strategy for the Advanced Nuclear Fuel Cycle

(2011) Xiaoqi Sun et al.   CHEMICAL REVIEWS

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

(2011) Shyue Ping Ong et al.   CHEMISTRY OF MATERIALS

Ab initio simulations of thermal decomposition and of electron transfer reactions in room temperature ionic liquids

(2011) Pietro Ballone et al.   FARADAY DISCUSSIONS

X-Ray absorption spectroscopy investigation of 1-alkyl-3-methylimidazolium bromide salts

(2011) Paola D’Angelo et al.   JOURNAL OF CHEMICAL PHYSICS

Effect of the damping function in dispersion corrected density functional theory

(2011) Stefan Grimme et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Theoretical Study for Pyridinium-Based Ionic Liquid 1-Ethylpyridinium Trifluoroacetate: Synthesis Mechanism, Electronic Structure, and Catalytic Reactivity

(2011) Xueying Zhu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dry Excess Electrons in Room-Temperature Ionic Liquids

(2011) Claudio J. Margulis et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Physicochemical properties of imidazolium-derived ionic liquids with different C-2 substitutions

(2011) Chen Liao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A theoretical study of the near edge X-ray absorption fine structure of amino acids and proteins

(2010) Matthew W. Buckley et al.   CHEMICAL PHYSICS LETTERS

Photoelectron Spectroscopy of Ionic Liquid-Based Interfaces

(2010) Kevin R. J. Lovelock et al.   CHEMICAL REVIEWS

Room-Temperature Ionic Liquid. A New Medium for Material Production and Analyses under Vacuum Conditions

(2010) Susumu Kuwabata et al.   Journal of Physical Chemistry Letters

Modelling the spectroscopy and dynamics of plastocyanin

(2010) David Robinson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

States and migration of an excess electron in a pyridinium-based, room-temperature ionic liquid: an ab initio molecular dynamics simulation exploration

(2010) Zhiping Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High vacuum distillation of ionic liquids and separation of ionic liquid mixtures

(2010) Alasdair W. Taylor et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Time-dependent density functional theory calculations of the spectroscopy of core electrons

(2010) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Charge Trapping in Imidazolium Ionic Liquids

(2009) Ilya A. Shkrob et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals

(2009) Nicholas A. Besley et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Calculation of near-edge X-ray absorption fine structure with the CIS(D) method

(2008) Frans A. Asmuruf et al.   CHEMICAL PHYSICS LETTERS

Electronic structures of ionic liquids [Cnmim]+BF4- and [Cnmim]+PF6- studied by ultraviolet photoemission, inverse photoemission, and near-edge X-ray absorption fine structure spectroscopies

(2008) Toshio Nishi et al.   CHEMICAL PHYSICS LETTERS

Electrochemical Reactivity in Room-Temperature Ionic Liquids

(2008) Philippe Hapiot et al.   CHEMICAL REVIEWS

Biodegradable Naphthenic Acid Ionic Liquids: Synthesis, Characterization, and Quantitative Structure-Biodegradation Relationship

(2008) Yinghao Yu et al.   CHEMISTRY-A EUROPEAN JOURNAL

Anomalous electronic structure of ionic liquids determined by soft x-ray emission spectroscopy: Contributions from the cations and anions to the occupied electronic structure

(2008) K. Kanai et al.   JOURNAL OF CHEMICAL PHYSICS

When identical functional groups are not identical: A DFT study of the effects of molecular environment on sulfur K-edge X-ray absorption spectra

(2007) Ritimukta Sarangi et al.   INORGANICA CHIMICA ACTA