Thermodynamic and Transport Properties of Tetrabutylphosphonium Hydroxide and Tetrabutylphosphonium Chloride–Water Mixtures via Molecular Dynamics Simulation

Scalable Screening of Soft Matter: Case Study of Mixtures of Ionic Liquids and Organic Solvents

(2019) Matthew W. Thompson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion

(2017) Weiwei Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Enrichment of microbial communities tolerant to the ionic liquids tetrabutylphosphonium chloride and tributylethylphosphonium diethylphosphate

(2016) Sara Pace et al.   APPLIED MICROBIOLOGY AND BIOTECHNOLOGY

Multi-scale processes of beech wood disintegration and pretreatment with 1-ethyl-3-methylimidazolium acetate/water mixtures

(2016) Jörn Viell et al.   Biotechnology for Biofuels

Theoretical Insights into the Role of Water in the Dissolution of Cellulose Using IL/Water Mixed Solvent Systems

(2015) Ramakrishnan Parthasarathi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Geometry controlled anomalous diffusion in random fractal geometries: looking beyond the infinite cluster

(2015) Yousof Mardoukhi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Maintenance-Free Cellulose Solvents Based on Onium Hydroxides

(2015) Mitsuru Abe et al.   ACS Sustainable Chemistry & Engineering

Anomalous diffusion models and their properties: non-stationarity, non-ergodicity, and ageing at the centenary of single particle tracking

(2014) Ralf Metzler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Assessment of phosphonium ionic liquid-dimethylformamide mixtures for dissolution of cellulose

(2013) Fraser P. Burns et al.   COMPOSITE INTERFACES

Observed Mechanism for the Breakup of Small Bundles of Cellulose Iα and Iβ in Ionic Liquids from Molecular Dynamics Simulations

(2013) Brooks D. Rabideau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effects of Water Concentration on the Structural and Diffusion Properties of Imidazolium-Based Ionic Liquid–Water Mixtures

(2013) Amir A. Niazi et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Comparing reduced partial charge models with polarizable simulations of ionic liquids

(2012) Christian Schröder   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Fast and facile dissolution of cellulose with tetrabutylphosphonium hydroxide containing 40 wt% water

(2011) Mitsuru Abe et al.   CHEMICAL COMMUNICATIONS

Disintegration and dissolution kinetics of wood chips in ionic liquids

(2011) Jörn Viell et al.   HOLZFORSCHUNG

Relative Chemical Stability of Imidazolium-Based Alkaline Anion Exchange Polymerized Ionic Liquids

(2011) Yuesheng Ye et al.   MACROMOLECULES

Density Functional Theory Study of Degradation of Tetraalkylammonium Hydroxides

(2010) Shaji Chempath et al.   Journal of Physical Chemistry C

The reorientation mechanism of hydroxide ions in water: A molecular dynamics study

(2009) Xiuquan Sun et al.   CHEMICAL PHYSICS LETTERS

Development of OPLS-AA Force Field Parameters for 68 Unique Ionic Liquids

(2009) Somisetti V. Sambasivarao 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

Benchmarking Polarizable Molecular Dynamics Simulations of Aqueous Sodium Hydroxide by Diffraction Measurements†

(2009) Robert Vácha et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Influence of Water on Diffusion in Imidazolium-Based Ionic Liquids: A Pulsed Field Gradient NMR study

(2009) Amrish Menjoge et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulation of Poly(ethylene terephthalate) Oligomers

(2009) Qifei Wang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of water on the dissolution of cellulose in selected ionic liquids

(2008) Mathieu Mazza et al.   CELLULOSE

GROMACS 4:  Algorithms for Highly Efficient, Load-Balanced, and Scalable Molecular Simulation

(2008) Berk Hess et al.   Journal of Chemical Theory and Computation

Mechanism of Tetraalkylammonium Headgroup Degradation in Alkaline Fuel Cell Membranes

(2008) Shaji Chempath et al.   Journal of Physical Chemistry C