Molecular modeling and assignment of IR spectra of the hydrated excess proton in isotopically dilute water

An analysis of hydrated proton diffusion in ab initio molecular dynamics

(2015) Ying-Lung Steve Tse et al.   JOURNAL OF CHEMICAL PHYSICS

Role of Presolvation and Anharmonicity in Aqueous Phase Hydrated Proton Solvation and Transport

(2015) Rajib Biswas et al.   JOURNAL OF PHYSICAL CHEMISTRY B

A THz/FTIR fingerprint of the solvated proton: evidence for Eigen structure and Zundel dynamics

(2015) Dominique Decka et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ultrafast 2D IR spectroscopy of the excess proton in liquid water

(2015) M. Thamer et al.   SCIENCE

Collective vibrations of water-solvated hydroxide ions investigated with broadband 2DIR spectroscopy

(2014) Aritra Mandal et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectra of HCl(H2O)n Clusters from Semiempirical Born–Oppenheimer Molecular Dynamics Simulations

(2014) Wei Lin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Proton Transport Mechanism of Perfluorosulfonic Acid Membranes

(2014) John Savage et al.   Journal of Physical Chemistry C

Vibrational spectral signature of the proton defect in the three-dimensional H+(H2O)21 cluster

(2014) J. A. Fournier et al.   SCIENCE

Robustness of Frequency, Transition Dipole, and Coupling Maps for Water Vibrational Spectroscopy

(2013) S. M. Gruenbaum et al.   Journal of Chemical Theory and Computation

Experimental Evidence of Fermi Resonances in Isotopically Dilute Water from Ultrafast Broadband IR Spectroscopy

(2013) Luigi De Marco et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Both Zundel and Eigen Isomers Contribute to the IR Spectrum of the Gas-Phase H9O4+ Cluster

(2013) Waldemar Kulig et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Water vibrations have strongly mixed intra- and intermolecular character

(2013) Krupa Ramasesha et al.   Nature Chemistry

Deciphering the infrared spectrum of the protonated water pentamer and the hybrid Eigen–Zundel cation

(2013) Waldemar Kulig et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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 Conduction in Exchange Membranes across Multiple Length Scales

(2012) Ryan Jorn et al.   ACCOUNTS OF CHEMICAL RESEARCH

A ‘clusters-in-liquid’ method for calculating infrared spectra identifies the proton-transfer mode in acidic aqueous solutions

(2012) Waldemar Kulig et al.   Nature Chemistry

The Curious Case of the Hydrated Proton

(2011) Chris Knight et al.   ACCOUNTS OF CHEMICAL RESEARCH

Proton Transfer in Concentrated Aqueous Hydroxide Visualized Using Ultrafast Infrared Spectroscopy

(2011) Sean T. Roberts et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Unraveling Anharmonic Effects in the Vibrational Predissociation Spectra of H5O2+and Its Deuterated Analogues

(2011) Timothy L. Guasco et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases

(2010) Mark E. Tuckerman et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectrum of the Hydrated Proton in Water

(2010) Jianqing Xu et al.   Journal of Physical Chemistry Letters

The Structure of the Hydrogen Ion (Haq+) in Water

(2010) Evgenii S. Stoyanov et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Calculation of the Vibrational Spectra of H5O2+and Its Deuterium-Substituted Isotopologues by Molecular Dynamics Simulations†

(2009) Martina Kaledin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Charge Transfer in the Structure and Dynamics of the Hydrated Proton

(2009) Jessica M. J. Swanson et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study

(2009) Timothy C. Berkelbach et al.   PHYSICAL REVIEW LETTERS

Structure Dynamics of the Proton in Liquid Water Probed with Terahertz Time-Domain Spectroscopy

(2009) K. J. Tielrooij et al.   PHYSICAL REVIEW LETTERS

Observation of a Zundel-like transition state during proton transfer in aqueous hydroxide solutions

(2009) S. T. Roberts et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

IR and Raman spectra of liquid water: Theory and interpretation

(2008) B. M. Auer et al.   JOURNAL OF CHEMICAL PHYSICS

Infrared Spectra of a Model Phenol-Amine Proton Transfer Complex in Nanoconfined CH3Cl

(2008) Katie R. Mitchell-Koch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water

(2008) Omer Markovitch et al.   JOURNAL OF PHYSICAL CHEMISTRY B

An H/D Isotopic Substitution Study of the H5O2+·Ar Vibrational Predissociation Spectra:  Exploring the Putative Role of Fermi Resonances in the Bridging Proton Fundamentals†

(2008) Laura R. McCunn et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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