Why Lithium Ions Stick to Some Anions and Not Others

Molecular Structure, Chemical Exchange, and Conductivity Mechanism of High Concentration LiTFSI Electrolytes

(2020) Susith R. Galle Kankanamge et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A Transferable Polarizable Force Field for Urea Crystals and Aqueous Solutions

(2020) Kyeong-jun Jeong et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Dynamics Simulations of Ionic Liquids and Electrolytes Using Polarizable Force Fields

(2019) Dmitry Bedrov et al.   CHEMICAL REVIEWS

Promoting transparency and reproducibility in enhanced molecular simulations

(2019)   NATURE METHODS

Ion Transport and the True Transference Number in Nonaqueous Polyelectrolyte Solutions for Lithium Ion Batteries

(2019) Kara D. Fong et al.   ACS Central Science

Influence of Charge Scaling on the Solvation Properties of Ionic Liquid Solutions

(2019) Kai Cui et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Molecular Simulation Results on Charged Carbon Nanotube Forest-Based Supercapacitors

(2018) Ajay Muralidharan et al.   ChemSusChem

Comparison of single-ion molecular dynamics in common solvents

(2018) A. Muralidharan et al.   JOURNAL OF CHEMICAL PHYSICS

The influence of polarizability and charge transfer on specific ion effects in the dynamics of aqueous salt solutions

(2018) Mary Nguyen et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Force Fields for Organic Anions: Properties of [BMIM][TFSI], [BMIM][FSI], and [BMIM][OTf] Ionic Liquids

(2018) Jesse G. McDaniel et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Influence of Electronic Polarization on the Structure of Ionic Liquids

(2018) Jesse G. McDaniel et al.   Journal of Physical Chemistry Letters

Molecular Dynamics of Lithium Ion Transport in a Model Solid Electrolyte Interphase

(2018) Ajay Muralidharan et al.   Scientific Reports

Scaling Atomic Partial Charges of Carbonate Solvents for Lithium Ion Solvation and Diffusion

(2016) Mangesh I. Chaudhari et al.   Journal of Chemical Theory and Computation

Coordination of lithium ion with ethylene carbonate electrolyte solvent: A computational study

(2015) Wenhui Ding et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Dielectric Relaxation of Ethylene Carbonate and Propylene Carbonate from Molecular Dynamics Simulations

(2015) Xinli You et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Entropic Mechanism for the Lower Critical Solution Temperature of Poly(ethylene oxide) in a Room Temperature Ionic Liquid

(2015) Eunsong Choi et al.   ACS Macro Letters

A Time-Independent Free Energy Estimator for Metadynamics

(2014) Pratyush Tiwary et al.   JOURNAL OF PHYSICAL CHEMISTRY B

First-Principles, Physically Motivated Force Field for the Ionic Liquid [BMIM][BF4]

(2014) Eunsong Choi et al.   Journal of Physical Chemistry Letters

GROMACS 4.5: a high-throughput and highly parallel open source molecular simulation toolkit

(2013) Sander Pronk et al.   BIOINFORMATICS

PLUMED 2: New feathers for an old bird

(2013) Gareth A. Tribello et al.   COMPUTER PHYSICS COMMUNICATIONS

Temperature Dependence of Self-Diffusion Coefficients of Ions and Solvents in Ethylene Carbonate, Propylene Carbonate, and Diethyl Carbonate Single Solutions and Ethylene Carbonate + Diethyl Carbonate Binary Solutions of LiPF6 Studied by NMR

(2012) Kikuko Hayamizu   JOURNAL OF CHEMICAL AND ENGINEERING DATA

Atomistic Simulations of Dilute Polyelectrolyte Solutions

(2012) Soohyung Park et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Electrolyte Solvation and Ionic Association II. Acetonitrile-Lithium Salt Mixtures: Highly Dissociated Salts

(2012) Daniel M. Seo et al.   JOURNAL OF THE ELECTROCHEMICAL SOCIETY

Comparative study of EC/DMC LiTFSI and LiPF6 electrolytes for electrochemical storage

(2011) Mouad Dahbi et al.   JOURNAL OF POWER SOURCES

Successful treatment of lithium toxicity with sodium polystyrene sulfonate: a retrospective cohort study

(2009) Marc Ghannoum et al.   CLINICAL TOXICOLOGY

PLUMED: A portable plugin for free-energy calculations with molecular dynamics

(2009) Massimiliano Bonomi et al.   COMPUTER PHYSICS COMMUNICATIONS

A grid-based Bader analysis algorithm without lattice bias

(2009) W Tang et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

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

Molecular Dynamics Simulation of LiTFSI−Acetamide Electrolytes: Structural Properties

(2008) Shu Li et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Well-Tempered Metadynamics: A Smoothly Converging and Tunable Free-Energy Method

(2008) Alessandro Barducci et al.   PHYSICAL REVIEW LETTERS