List of works - Christopher J. Mundy

A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations

scientific article published on 01 August 2005

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

scientific article

Ab initio simulation of the equation of state and kinetics of shocked water

scientific article

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

scientific article published on 01 November 2007

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

scientific article published in Science

An ab initio approach to understanding the specific ion effect

scientific article published on 01 January 2013

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

scientific article published on 16 June 2014

Bonding in the Superionic Phase of Water

scientific article published in Physical Review Letters

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

scientific article published in August 2013

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

scientific article published on 26 October 2015

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

scientific article published on 21 November 2018

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

scientific article published on 24 January 2019

Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water.

scientific article published on 13 July 2011

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

scientific article published in March 2016

Dynamic Ionization of Water under Extreme Conditions

scientific article published in Physical Review Letters

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

scientific article published on 29 May 2012

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

scientific article published in December 2008

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

scientific article published in October 2017

First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride

scientific article published on 27 May 2010

First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces

scientific article published on 01 April 2006

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

scientific article published on 01 April 2010

Interpreting Vibrational Sum-Frequency Spectra of Sulfur Dioxide at the Air/Water Interface: A Comprehensive Molecular Dynamics Study

article

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

scientific article published in September 2005

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

scientific article published on 01 September 2009

Local Aqueous Solvation Structure Around Ca2+ During Ca2+···Cl– Pair Formation

scientific article published on 02 February 2016

Marcus Theory of Ion-Pairing

scientific article

Mass density fluctuations in quantum and classical descriptions of liquid water

scientific article published in June 2017

Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

scientific article published in May 2015

Molecular dynamics simulation of liquid water: hybrid density functionals.

scientific article published in March 2006

Molecular structure and dynamics in the low temperature (orthorhombic) phase of NH3BH3.

scientific article published on 12 April 2008

Nanometer-Scale Correlations in Aqueous Salt Solutions

scientific article published on 18 March 2020

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

scientific article published on 30 June 2021

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

scientific article published in May 2009

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

scientific article published in September 2009

Peptoid backbone flexibility dictates its interaction with water and surfaces: A molecular dynamics investigation

scientific article published on 14 February 2018

Persistent Ion Pairing in Aqueous Hydrochloric Acid

scientific article published on 03 June 2014

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

scientific article

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

scientific article published in October 2010

QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis

scientific article

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

scientific article published on 11 December 2020

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

scientific article published on 02 January 2020

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

scientific article published in September 2011

Real single ion solvation free energies with quantum mechanical simulation

scientific article published on 4 July 2017

Renormalization of a Landau-Ginzburg-Wilson theory of microemulsion

scientific article published on 01 May 1992

Revisiting the hydration structure of aqueous Na.

scientific article

Self-Consistent Polarization Density Functional Theory: Application to Argon†

scientific article published on 01 March 2009

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

scientific article published on 03 March 2011

Simulating fluid-phase equilibria of water from first principles.

scientific article published in January 2006

Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces

scientific article published on 16 January 2013

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

scientific article published on 5 August 2016

Solvent reaction coordinate for an SN2 reaction

scientific article published on 01 July 2020

Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin

scientific article published on 01 December 2008

Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88to330K

scientific article published on 01 January 2008

Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study

scientific article published in March 2006

Structure of dense hydrogen fluoride gas from neutron diffraction and molecular dynamics simulations

scientific article published on 01 April 2005

Supersaturated calcium carbonate solutions are classical.

scientific article published on 26 January 2018

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

scientific article published on 01 March 2019

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

scientific article

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

scientific article published on 30 July 2014

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

scientific article published on 24 April 2015

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

scientific article published on 01 April 2016

Thermodynamics of iodide adsorption at the instantaneous air-water interface

scientific article published in March 2013

Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

scientific article

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

scientific article published on 12 May 2014

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

scientific article published on 5 July 2017

Tuning crystallization pathways through sequence engineering of biomimetic polymers.

scientific article published on 17 April 2017

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

scientific article published in May 2008

Understanding the Surface Potential of Water

article

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

scientific article published on 14 June 2018

Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na

scientific article published on 01 September 2018

Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

scientific article published on 16 September 2011

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

scientific article published on 17 March 2020

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

scientific article published on 29 January 2018

List of works by Christopher J. Mundy

A density-functional approach to polarizable models: A Kim-Gordon response density interaction potential for molecular simulations

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

Ab initio simulation of the equation of state and kinetics of shocked water

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

An ab Initio Molecular Dynamics Study of the Aqueous Liquid-Vapor Interface

An ab initio approach to understanding the specific ion effect

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

Bonding in the Superionic Phase of Water

Calculation of the Gibbs free energy of solvation and dissociation of HCl in water via Monte Carlo simulations and continuum solvation models

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

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

Dissociation of strong acid revisited: X-ray photoelectron spectroscopy and molecular dynamics simulations of HNO3 in water.

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

Dynamic Ionization of Water under Extreme Conditions

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

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

Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions

First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride

First-Principles Approaches to the Structure and Reactivity of Atmospherically Relevant Aqueous Interfaces

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

Interpreting Vibrational Sum-Frequency Spectra of Sulfur Dioxide at the Air/Water Interface: A Comprehensive Molecular Dynamics Study

Isobaric-isothermal monte carlo simulations from first principles: application to liquid water at ambient conditions.

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

Local Aqueous Solvation Structure Around Ca2+ During Ca2+···Cl– Pair Formation

Marcus Theory of Ion-Pairing

Mass density fluctuations in quantum and classical descriptions of liquid water

Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics

Molecular dynamics simulation of liquid water: hybrid density functionals.

Molecular structure and dynamics in the low temperature (orthorhombic) phase of NH3BH3.

Nanometer-Scale Correlations in Aqueous Salt Solutions

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

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

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

Peptoid backbone flexibility dictates its interaction with water and surfaces: A molecular dynamics investigation

Persistent Ion Pairing in Aqueous Hydrochloric Acid

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

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

QM/MM metadynamics study of the direct decarboxylation mechanism for orotidine-5'-monophosphate decarboxylase using two different QM regions: acceleration too small to explain rate of enzyme catalysis

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

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

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

Real single ion solvation free energies with quantum mechanical simulation

Renormalization of a Landau-Ginzburg-Wilson theory of microemulsion

Revisiting the hydration structure of aqueous Na.

Self-Consistent Polarization Density Functional Theory: Application to Argon†

Semiempirical Self-Consistent Polarization Description of Bulk Water, the Liquid−Vapor Interface, and Cubic Ice

Simulating fluid-phase equilibria of water from first principles.

Simulation and theory of ions at atmospherically relevant aqueous liquid-air interfaces

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

Solvent reaction coordinate for an SN2 reaction

Spectral Signatures of the Pentagonal Water Cluster in Bacteriorhodopsin

Spectroscopic studies of the phase transition in ammonia borane: Raman spectroscopy of single crystal NH3BH3 as a function of temperature from 88to330K

Structure and dynamics of the aqueous liquid-vapor interface: a comprehensive particle-based simulation study

Structure of dense hydrogen fluoride gas from neutron diffraction and molecular dynamics simulations

Supersaturated calcium carbonate solutions are classical.

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

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

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

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

The structure of liquid water up to 360 MPa from x-ray diffraction measurements using a high Q-range and from molecular simulation

Thermodynamics of iodide adsorption at the instantaneous air-water interface

Time-Dependent Properties of Liquid Water: A Comparison of Car-Parrinello and Born-Oppenheimer Molecular Dynamics Simulations.

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

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

Tuning crystallization pathways through sequence engineering of biomimetic polymers.

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

Understanding the Surface Potential of Water

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

Unraveling the spectral signatures of solvent ordering in K-edge XANES of aqueous Na

Vapor–Liquid Coexistence Curves for Methanol and Methane Using Dispersion-Corrected Density Functional Theory

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

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