Christopher J. Mundy

Ultrafast transformation of graphite to diamond: an ab initio study of graphite under shock compression.

Neutron powder diffraction and molecular simulation study of the structural evolution of ammonia borane from 15 to 340 K.

Acid/base equilibria in clusters and their role in proton exchange membranes: computational insight.

Electronic effects on the surface potential at the vapor-liquid interface of water.

No confinement needed: observation of a metastable hydrophobic wetting two-layer ice on graphene.

Improving the density functional theory description of water with self-consistent polarization.

Probing the hydration structure of polarizable halides: a multiedge XAFS and molecular dynamics study of the iodide anion.

Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice.

Understanding the surface potential of water.

Re-examining the properties of the aqueous vapor-liquid interface using dispersion corrected density functional theory.

An ab initio approach to understanding the specific ion effect.

Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane.

Toward a unified picture of the water self-ions at the air-water interface: a density functional theory perspective.

Persistent ion pairing in aqueous hydrochloric acid.

The role of solvent heterogeneity in determining the dispersion interaction between nanoassemblies.

Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics.

The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models.

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics.

Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface.

Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network.

Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction.

The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces.

Local Aqueous Solvation Structure Around Ca(2+) During Ca(2+)···Cl(-) Pair Formation.

Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer.

Smoothed dissipative particle dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations.

Tuning crystallization pathways through sequence engineering of biomimetic polymers.

Mass density fluctuations in quantum and classical descriptions of liquid water.

Trends in mica-mica adhesion reflect the influence of molecular details on long-range dispersion forces underlying aggregation and coalignment.

Marcus Theory of Ion-Pairing.

Real single ion solvation free energies with quantum mechanical simulation.

Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions.

Supersaturated calcium carbonate solutions are classical.

Peptoid Backbone Flexibilility Dictates Its Interaction with Water and Surfaces: A Molecular Dynamics Investigation.

Understanding the scale of the single ion free energy: A critical test of the tetra-phenyl arsonium and tetra-phenyl borate assumption.

Detecting the undetectable: The role of trace surfactant in the Jones-Ray effect.

Direct Observation of the Orientational Anisotropy of Buried Hydroxyl Groups inside Muscovite Mica.

The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface.

Molecular-level origin of the carboxylate head group response to divalent metal ion complexation at the air-water interface.

Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder.

Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion.

Connecting energetics to dynamics in particle growth by oriented attachment using real-time observations.

Nanometer-Scale Correlations in Aqueous Salt Solutions.

Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory.

Method for Accurately Predicting Solvation Structure.

Solvent reaction coordinate for an S2 reaction.

MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids.

Correlation function approach for diffusion in confined geometries.

Quantifying the Dynamics of Protein Self-Organization Using Deep Learning Analysis of Atomic Force Microscopy Data.

CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations.

Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes.

Ion-dependent protein-surface interactions from intrinsic solvent response.

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding.