Decoding the spectroscopic features and time scales of aqueous proton defects

The Interplay of Structure and Dynamics in the Raman Spectrum of Liquid Water over the Full Frequency and Temperature Range

(2018) Tobias Morawietz et al.   Journal of Physical Chemistry Letters

IR spectral assignments for the hydrated excess proton in liquid water

(2017) Rajib Biswas et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Dynamics and Spectroscopy of Ab Initio Liquid Water: The Interplay of Nuclear and Electronic Quantum Effects

(2017) Ondrej Marsalek et al.   Journal of Physical Chemistry Letters

Decomposition of the Experimental Raman and Infrared Spectra of Acidic Water into Proton, Special Pair, and Counterion Contributions

(2017) Clyde A. Daly et al.   Journal of Physical Chemistry Letters

Hidden role of intermolecular proton transfer in the anomalously diffuse vibrational spectrum of a trapped hydronium ion

(2017) Stephanie M. Craig et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Large-amplitude transfer motion of hydrated excess protons mapped by ultrafast 2D IR spectroscopy

(2017) Fabian Dahms et al.   SCIENCE

The Hydrated Excess Proton in the Zundel Cation H5 O2 + : The Role of Ultrafast Solvent Fluctuations

(2016) Fabian Dahms et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Protons and Hydroxide Ions in Aqueous Systems

(2016) Noam Agmon et al.   CHEMICAL REVIEWS

Ab initio molecular dynamics with nuclear quantum effects at classical cost: Ring polymer contraction for density functional theory

(2016) Ondrej Marsalek et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Rajib Biswas et al.   JOURNAL OF CHEMICAL PHYSICS

Isolating the spectral signature of H3O+ in the smallest droplet of dissociated HCl acid

(2015) John S. Mancini et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) M. Thamer et al.   SCIENCE

How to remove the spurious resonances from ring polymer molecular dynamics

(2014) Mariana Rossi 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

Persistent Ion Pairing in Aqueous Hydrochloric Acid

(2014) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Toward a Unified Picture of the Water Self-Ions at the Air–Water Interface: A Density Functional Theory Perspective

(2014) Marcel D. Baer et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

i-PI: A Python interface for ab initio path integral molecular dynamics simulations

(2013) Michele Ceriotti et al.   COMPUTER PHYSICS COMMUNICATIONS

Parameterization of Halogens for the Density-Functional Tight-Binding Description of Halide Hydration

(2013) Soran Jahangiri et al.   Journal of Chemical Theory and Computation

Polarizable Atomic Multipole-Based AMOEBA Force Field for Proteins

(2013) Yue Shi et al.   Journal of Chemical Theory and Computation

Proton transfer through the water gossamer

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

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Proton Defect Solvation and Dynamics in Aqueous Acid and Base

(2012) Seyit Kale et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Parametrization and Benchmark of DFTB3 for Organic Molecules

(2012) Michael Gaus et al.   Journal of Chemical Theory and Computation

Hydrogen Bonding and OH-Stretch Spectroscopy in Water: Hexamer (Cage), Liquid Surface, Liquid, and Ice

(2012) C. J. Tainter et al.   Journal of Physical Chemistry Letters

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

Tuning the intermolecular proton bond in the H5O2+ ‘Zundel ion’ scaffold

(2011) S.G. Olesen et al.   CHEMICAL PHYSICS LETTERS

DFTB3: Extension of the Self-Consistent-Charge Density-Functional Tight-Binding Method (SCC-DFTB)

(2011) Michael Gaus et al.   Journal of Chemical Theory and Computation

Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water

(2011) Robert Vácha et al.   Journal of Physical Chemistry Letters

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions

(2011) Lars Goerigk et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Efficient stochastic thermostatting of path integral molecular dynamics

(2010) Michele Ceriotti et al.   JOURNAL OF CHEMICAL PHYSICS

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

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Structure and Dynamics of Concentrated Hydrochloric Acid Solutions

(2010) Jianqing Xu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Infrared Spectrum of the Hydrated Proton in Water

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

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon et al.   Journal of Chemical Theory and Computation

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

The Raman OH stretching bands of liquid water

(2009) Qiang Sun   VIBRATIONAL SPECTROSCOPY

A refined ring polymer contraction scheme for systems with electrostatic interactions

(2008) Thomas E. Markland et al.   CHEMICAL PHYSICS LETTERS

An efficient ring polymer contraction scheme for imaginary time path integral simulations

(2008) Thomas E. Markland et al.   JOURNAL OF CHEMICAL PHYSICS

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

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