Ab initio molecular dynamics simulations of aqueous triflic acid confined in carbon nanotubes

Nature of proton transport in a water-filled carbon nanotube and in liquid water

(2013) Ji Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Anomalous Ground State of the Electrons in Nanoconfined Water

(2013) G. F. Reiter et al.   PHYSICAL REVIEW LETTERS

Proton transfer through the water gossamer

(2013) Ali Hassanali et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Proton dissociation and transfer in proton exchange membrane ionomers with multiple and distinct pendant acid groups: An ab initio study

(2012) Jeffrey K. Clark II et al.   ELECTROCHIMICA ACTA

A Comparative Ab Initio Study of the Primary Hydration and Proton Dissociation of Various Imide and Sulfonic Acid Ionomers

(2012) Jeffrey K. Clark et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The mechanism of proton conduction in phosphoric acid

(2012) Linas Vilčiauskas et al.   Nature Chemistry

The effect of hydrogen bond reorganization and equivalent weight on proton transfer in 3M perfluorosulfonic acid ionomers

(2012) Jeffrey K. Clark II et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Evidence for an anomalous quantum state of protons in nanoconfined water

(2012) G. F. Reiter et al.   PHYSICAL REVIEW B

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Proton Transport in Triflic Acid Pentahydrate Studied via Ab Initio Path Integral Molecular Dynamics

(2011) Robin L. Hayes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Simulations of the Effects of Nanoscale Confinement on Proton Transfer in Hydrophobic Environments

(2011) Bradley F. Habenicht et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Proton transfer reactions and dynamics of sulfonic acid group in Nafion®

(2011) Mayuree Phonyiem et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Single-file water in nanopores

(2011) Jürgen Köfinger et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš et al.   PHYSICAL REVIEW B

An ab initio study of the primary hydration and proton transfer of CF3SO3H and CF3O(CF2)2SO3H: Effects of the hybrid functional and inclusion of diffuse functions

(2011) Chen Wang et al.   SOLID STATE IONICS

The effect of side chain connectivity and local hydration on proton transfer in 3M perfluorosulfonic acid membranes

(2011) Jeffrey K. Clark et al.   SOLID STATE IONICS

Aqueous Basic Solutions: Hydroxide Solvation, Structural Diffusion, and Comparison to the Hydrated Proton

(2010) Dominik Marx et al.   CHEMICAL REVIEWS

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

The effects of the hydrophobic environment on proton mobility in perfluorosulfonic acid systems: an ab initio molecular dynamics study

(2010) Bradley F. Habenicht et al.   JOURNAL OF MATERIALS CHEMISTRY

Mechanism of Fast Proton Transport along One-Dimensional Water Chains Confined in Carbon Nanotubes

(2010) Zhen Cao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Mesoscale Modeling of Hydrated Morphologies of 3M Perfluorosulfonic Acid-Based Fuel Cell Electrolytes

(2010) Dongsheng Wu et al.   LANGMUIR

Ab initio molecular dynamics simulations investigating proton transfer in perfluorosulfonic acid functionalized carbon nanotubes

(2010) Bradley F. Habenicht et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab Initio Modeling of Proton Transfer in Phosphoric Acid Clusters

(2009) Linas Vilciauskas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton Transport in Triflic Acid Hydrates Studied via Path Integral Car−Parrinello Molecular Dynamics

(2009) Robin L. Hayes et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Effect of Molecular Weight on Hydrated Morphologies of the Short-Side-Chain Perfluorosulfonic Acid Membrane

(2009) Dongsheng Wu et al.   MACROMOLECULES

Nature of proton dynamics in a polymer electrolyte membrane, nafion: a first-principles molecular dynamics study

(2009) Yoong-Kee Choe et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Proton transfer in functionalized phosphonic acid molecules

(2009) Chen Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Morphology and properties of Nafion membranes prepared by solution casting

(2009) Chia-Hung Ma et al.   POLYMER

Ab initio study of surface-mediated proton transfer in polymer electrolyte membranes

(2008) A. Roudgar et al.   CHEMICAL PHYSICS LETTERS

Ab initio study of interfacial correlations in polymer electrolyte membranes for fuel cells at low hydration

(2008) Sudha P. Narasimachary et al.   ELECTROCHIMICA ACTA

A comparative study of the hydrated morphologies of perfluorosulfonic acid fuel cell membranes with mesoscopic simulations

(2008) Dongsheng Wu et al.   Energy & Environmental Science

Molecular Modeling of Proton Transport in the Short-Side-Chain Perfluorosulfonic Acid Ionomer

(2008) Iordan H. Hristov et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Nature of Water Transport and Electro-Osmosis in Nafion: Insights from First-Principles Molecular Dynamics Simulations under an Electric Field

(2008) Yoong-Kee Choe et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mechanisms of proton transfer in Nafion®: elementary reactions at the sulfonic acid groups

(2008) Kritsana Sagarik et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Water in Nonpolar Confinement: From Nanotubes to Proteins and Beyond

(2007) Jayendran C. Rasaiah et al.   Annual Review of Physical Chemistry

An Improved Multistate Empirical Valence Bond Model for Aqueous Proton Solvation and Transport†

(2007) Yujie Wu et al.   JOURNAL OF PHYSICAL CHEMISTRY B