Christopher J. Mundy Physical and Computational Sciences Directorate Pacific Northwest National Laboratory Biography Publications Institution JoVE Articles Christopher J. Mundy has not added a biography. If you are Christopher J. Mundy and would like to personalize this page please email our Author Liaison for assistance. Publications Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory Via Diabatization, with Application to Projection-Based Embedding Journal of Chemical Theory and Computation. Jul, 2021 | Pubmed ID: 34189922 Ion-dependent Protein-surface Interactions from Intrinsic Solvent Response Proceedings of the National Academy of Sciences of the United States of America. Jun, 2021 | Pubmed ID: 34172582 Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes Accounts of Chemical Research. Jul, 2021 | Pubmed ID: 34137593 Quantifying the Dynamics of Protein Self-Organization Using Deep Learning Analysis of Atomic Force Microscopy Data Nano Letters. 01, 2021 | Pubmed ID: 33306401 CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations The Journal of Chemical Physics. May, 2020 | Pubmed ID: 33687235 Correlation Function Approach for Diffusion in Confined Geometries Physical Review. E. Aug, 2020 | Pubmed ID: 32942374 MARTINI-Compatible Coarse-Grained Model for the Mesoscale Simulation of Peptoids The Journal of Physical Chemistry. B. 09, 2020 | Pubmed ID: 32790381 Solvent Reaction Coordinate for an S2 Reaction The Journal of Chemical Physics. Jul, 2020 | Pubmed ID: 32668925 Method for Accurately Predicting Solvation Structure Journal of Chemical Theory and Computation. Aug, 2020 | Pubmed ID: 32589428 Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory The Journal of Physical Chemistry. B. 07, 2020 | Pubmed ID: 32482074 Nanometer-Scale Correlations in Aqueous Salt Solutions The Journal of Physical Chemistry Letters. Apr, 2020 | Pubmed ID: 32163289 Connecting Energetics to Dynamics in Particle Growth by Oriented Attachment Using Real-time Observations Nature Communications. 02, 2020 | Pubmed ID: 32098968 Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion Journal of the American Chemical Society. 04, 2020 | Pubmed ID: 32079390 Quantifying the Hydration Structure of Sodium and Potassium Ions: Taking Additional Steps on Jacob's Ladder Physical Chemistry Chemical Physics : PCCP. May, 2020 | Pubmed ID: 31894785 Molecular-level Origin of the Carboxylate Head Group Response to Divalent Metal Ion Complexation at the Air-water Interface Proceedings of the National Academy of Sciences of the United States of America. 07, 2019 | Pubmed ID: 31278149 The Diverse Nature of Ion Speciation at the Nanoscale Hydrophobic/Water Interface The Journal of Physical Chemistry. B. 03, 2019 | Pubmed ID: 30763096 Direct Observation of the Orientational Anisotropy of Buried Hydroxyl Groups Inside Muscovite Mica Journal of the American Chemical Society. 02, 2019 | Pubmed ID: 30615440 Detecting the Undetectable: The Role of Trace Surfactant in the Jones-Ray Effect The Journal of Chemical Physics. Nov, 2018 | Pubmed ID: 30466279 Understanding the Scale of the Single Ion Free Energy: A Critical Test of the Tetra-phenyl Arsonium and Tetra-phenyl Borate Assumption The Journal of Chemical Physics. Jun, 2018 | Pubmed ID: 29907030 Peptoid Backbone Flexibilility Dictates Its Interaction with Water and Surfaces: A Molecular Dynamics Investigation Biomacromolecules. 03, 2018 | Pubmed ID: 29443506 Supersaturated Calcium Carbonate Solutions Are Classical Science Advances. 01, 2018 | Pubmed ID: 29387793 Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions The Journal of Physical Chemistry. B. 04, 2018 | Pubmed ID: 29378124 Real Single Ion Solvation Free Energies with Quantum Mechanical Simulation Chemical Science. Sep, 2017 | Pubmed ID: 28989643 Marcus Theory of Ion-Pairing Journal of Chemical Theory and Computation. Aug, 2017 | Pubmed ID: 28715638 Trends in Mica-mica Adhesion Reflect the Influence of Molecular Details on Long-range Dispersion Forces Underlying Aggregation and Coalignment Proceedings of the National Academy of Sciences of the United States of America. Jul, 2017 | Pubmed ID: 28679632 Mass Density Fluctuations in Quantum and Classical Descriptions of Liquid Water The Journal of Chemical Physics. Jun, 2017 | Pubmed ID: 28668048 Tuning Crystallization Pathways Through Sequence Engineering of Biomimetic Polymers Nature Materials. 07, 2017 | Pubmed ID: 28414316 Smoothed Dissipative Particle Dynamics Model for Mesoscopic Multiphase Flows in the Presence of Thermal Fluctuations Physical Review. E. Aug, 2016 | Pubmed ID: 27627409 Divalent Ion Parameterization Strongly Affects Conformation and Interactions of an Anionic Biomimetic Polymer The Journal of Physical Chemistry. B. Mar, 2016 | Pubmed ID: 26882842 Local Aqueous Solvation Structure Around Ca(2+) During Ca(2+)···Cl(-) Pair Formation The Journal of Physical Chemistry. B. Mar, 2016 | Pubmed ID: 26788746 Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction The Journal of Physical Chemistry. B. Mar, 2016 | Pubmed ID: 26501355 Modeling Nanoscale Hydrodynamics by Smoothed Dissipative Particle Dynamics The Journal of Chemical Physics. May, 2015 | Pubmed ID: 26001466 The Role of Solvent Heterogeneity in Determining the Dispersion Interaction Between Nanoassemblies The Journal of Physical Chemistry. B. May, 2015 | Pubmed ID: 25872971 Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics The Journal of Physical Chemistry Letters. Jul, 2014 | Pubmed ID: 26279540 The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models The Journal of Physical Chemistry Letters. Aug, 2014 | Pubmed ID: 26278076 Persistent Ion Pairing in Aqueous Hydrochloric Acid The Journal of Physical Chemistry. B. Jul, 2014 | Pubmed ID: 24837190 Toward a Unified Picture of the Water Self-ions at the Air-water Interface: a Density Functional Theory Perspective The Journal of Physical Chemistry. B. Jul, 2014 | Pubmed ID: 24762096 Ab Initio Molecular Dynamics Simulation of Proton Hopping in a Model Polymer Membrane The Journal of Physical Chemistry. B. Dec, 2013 | Pubmed ID: 24320080 An Ab Initio Approach to Understanding the Specific Ion Effect Faraday Discussions. 2013 | Pubmed ID: 23795495 Polarization- and Azimuth-Resolved Infrared Spectroscopy of Water on TiO2(110): Anisotropy and the Hydrogen-Bonding Network The Journal of Physical Chemistry Letters. Mar, 2012 | Pubmed ID: 26286290 Electrochemical Surface Potential Due to Classical Point Charge Models Drives Anion Adsorption to the Air-Water Interface The Journal of Physical Chemistry Letters. Jun, 2012 | Pubmed ID: 26285639 Re-examining the Properties of the Aqueous Vapor-liquid Interface Using Dispersion Corrected Density Functional Theory The Journal of Chemical Physics. Sep, 2011 | Pubmed ID: 21974557 Understanding the Surface Potential of Water The Journal of Physical Chemistry. B. Apr, 2011 | Pubmed ID: 21449605 Semiempirical Self-consistent Polarization Description of Bulk Water, the Liquid-vapor Interface, and Cubic Ice The Journal of Physical Chemistry. A. Jun, 2011 | Pubmed ID: 21370904 Probing the Hydration Structure of Polarizable Halides: a Multiedge XAFS and Molecular Dynamics Study of the Iodide Anion The Journal of Physical Chemistry. B. Oct, 2010 | Pubmed ID: 20849138 Improving the Density Functional Theory Description of Water with Self-consistent Polarization The Journal of Chemical Physics. Apr, 2010 | Pubmed ID: 20441253 No Confinement Needed: Observation of a Metastable Hydrophobic Wetting Two-layer Ice on Graphene Journal of the American Chemical Society. Sep, 2009 | Pubmed ID: 19670866 Neutron Powder Diffraction and Molecular Simulation Study of the Structural Evolution of Ammonia Borane from 15 to 340 K The Journal of Physical Chemistry. A. May, 2009 | Pubmed ID: 19374410 Electronic Effects on the Surface Potential at the Vapor-liquid Interface of Water Journal of the American Chemical Society. Dec, 2008 | Pubmed ID: 19554692 Ultrafast Transformation of Graphite to Diamond: an Ab Initio Study of Graphite Under Shock Compression The Journal of Chemical Physics. May, 2008 | Pubmed ID: 18532830 The Effect of Polarizability for Understanding the Molecular Structure of Aqueous Interfaces Journal of Chemical Theory and Computation. Nov, 2007 | Pubmed ID: 26636197 Acid/base Equilibria in Clusters and Their Role in Proton Exchange Membranes: Computational Insight Physical Chemistry Chemical Physics : PCCP. Nov, 2007 | Pubmed ID: 19462570 Visualizing Solution Structure at Solid-Liquid Interfaces using Three-Dimensional Fast Force Mapping Elias Nakouzi1, Sakshi Yadav1, Benjamin A. Legg1, Shuai Zhang1,2, Jinhui Tao1, Christopher J. Mundy1,3, Gregory K. Schenter1,4, Jaehun Chun1,5, James J. De Yoreo1,2 1Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, 2Department of Materials Science and Engineering, University of Washington, 3Department of Chemical Engineering, University of Washington, 4Department of Chemistry, Washington State University, 5CUNY City College of New York JoVE 62585 Chemistry
Visualizing Solution Structure at Solid-Liquid Interfaces using Three-Dimensional Fast Force Mapping Elias Nakouzi1, Sakshi Yadav1, Benjamin A. Legg1, Shuai Zhang1,2, Jinhui Tao1, Christopher J. Mundy1,3, Gregory K. Schenter1,4, Jaehun Chun1,5, James J. De Yoreo1,2 1Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory, 2Department of Materials Science and Engineering, University of Washington, 3Department of Chemical Engineering, University of Washington, 4Department of Chemistry, Washington State University, 5CUNY City College of New York JoVE 62585 Chemistry