Gregory K. Schenter Physical and Computational Sciences Directorate Pacific Northwest National Laboratory Biography Publications Institution JoVE Articles Gregory K. Schenter has not added a biography. If you are Gregory K. Schenter and would like to personalize this page please email our Author Liaison for assistance. Publications Shear Stress Dependence of Force Networks in 3D Dense Suspensions Soft Matter. Jul, 2021 | Pubmed ID: 34291272 Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes Accounts of Chemical Research. Jul, 2021 | Pubmed ID: 34137593 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 Mechanisms of Al Dimerization in Alkaline Solutions Inorganic Chemistry. Dec, 2020 | Pubmed ID: 33252218 Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair Inorganic Chemistry. Oct, 2020 | Pubmed ID: 33000622 Correlation Function Approach for Diffusion in Confined Geometries Physical Review. E. Aug, 2020 | Pubmed ID: 32942374 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 Correlating Inter-particle Forces and Particle Shape to Shear-induced Aggregation/fragmentation and Rheology for Dilute Anisotropic Particle Suspensions: A Complementary Study Via Capillary Rheometry and In-situ Small and Ultra-small Angle X-ray Scattering Journal of Colloid and Interface Science. Sep, 2020 | Pubmed ID: 32413780 Inference of Principal Species in Caustic Aluminate Solutions Through Solid-state Spectroscopic Characterization Dalton Transactions (Cambridge, England : 2003). May, 2020 | Pubmed ID: 32307503 Al27 NMR Chemical Shift of Al(OH) Calculated from First Principles: Assessment of Error Cancellation in Chemically Distinct Reference and Target Systems The Journal of Chemical Physics. Apr, 2020 | Pubmed ID: 32268758 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 Global Topology of Contact Force Networks: Insight into Shear Thickening Suspensions Physical Review. E. Jan, 2019 | Pubmed ID: 30780354 Many-Body Effects Determine the Local Hydration Structure of Cs in Solution The Journal of Physical Chemistry Letters. Feb, 2019 | Pubmed ID: 30629438 Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions The Journal of Physical Chemistry. B. Dec, 2018 | Pubmed ID: 30404445 Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions The Journal of Physical Chemistry. B. Dec, 2018 | Pubmed ID: 30354130 Impact of Solution Chemistry and Particle Anisotropy on the Collective Dynamics of Oriented Aggregation ACS Nano. Oct, 2018 | Pubmed ID: 30180540 In Situ Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions Above and Below Saturation with Respect to Gibbsite Inorganic Chemistry. Oct, 2018 | Pubmed ID: 30036042 Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing As New Challenges for Elucidating Prenucleation Aluminum Speciation The Journal of Physical Chemistry. B. 07, 2018 | Pubmed ID: 29936837 Rate Theory of Ion Pairing at the Water Liquid-vapor Interface: A Case of Sodium Iodide The Journal of Chemical Physics. Jun, 2018 | Pubmed ID: 29907020 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 Silver Nanocube and Nanobar Growth Via Anisotropic Monomer Addition and Particle Attachment Processes Langmuir : the ACS Journal of Surfaces and Colloids. 01, 2018 | Pubmed ID: 29287142 Electrostatic Solvation Free Energies of Charged Hard Spheres Using Molecular Dynamics with Density Functional Theory Interactions The Journal of Chemical Physics. Oct, 2017 | Pubmed ID: 29096478 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 Probing Equilibrium of Molecular and Deprotonated Water on TiO(110) Proceedings of the National Academy of Sciences of the United States of America. 02, 2017 | Pubmed ID: 28167775 Smoothed Dissipative Particle Dynamics Model for Mesoscopic Multiphase Flows in the Presence of Thermal Fluctuations Physical Review. E. Aug, 2016 | Pubmed ID: 27627409 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 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 Quantitatively Probing the Al Distribution in Zeolites Journal of the American Chemical Society. Jun, 2014 | Pubmed ID: 24815517 Experimental and Theoretical Study of Molecular Response of Amine Bases in Organic Solvents The Journal of Physical Chemistry. B. May, 2014 | Pubmed ID: 24694007 Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions The Journal of Physical Chemistry Letters. Sep, 2012 | Pubmed ID: 26295879 Analysis of the Activation and Heterolytic Dissociation of H2 by Frustrated Lewis Pairs: NH3/BX3 (X = H, F, and Cl) The Journal of Physical Chemistry. A. Jul, 2012 | Pubmed ID: 22663774 Structure and Hydrolysis of the U(IV), U(V), and U(VI) Aqua Ions from Ab Initio Molecular Simulations Inorganic Chemistry. Mar, 2012 | Pubmed ID: 22339109 Hydration Shell Structure and Dynamics of Curium(III) in Aqueous Solution: First Principles and Empirical Studies The Journal of Physical Chemistry. A. May, 2011 | Pubmed ID: 21500828 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 The Diammoniate of Diborane: Crystal Structure and Hydrogen Release Chemical Communications (Cambridge, England). Dec, 2010 | Pubmed ID: 20941402 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 Hydrated Structure of Ag(I) Ion from Symmetry-dependent, K- and L-edge XAFS Multiple Scattering and Molecular Dynamics Simulations The Journal of Physical Chemistry. A. Dec, 2009 | Pubmed ID: 19839611 Defining Active Catalyst Structure and Reaction Pathways from Ab Initio Molecular Dynamics and Operando XAFS: Dehydrogenation of Dimethylaminoborane by Rhodium Clusters Journal of the American Chemical Society. Aug, 2009 | Pubmed ID: 19585992 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 Experimental and Computational Studies on Collective Hydrogen Dynamics in Ammonia Borane: Incoherent Inelastic Neutron Scattering The Journal of Chemical Physics. Jan, 2009 | Pubmed ID: 19154038 Materials for Hydrogen Storage: Structure and Dynamics of Borane Ammonia Complex Dalton Transactions (Cambridge, England : 2003). Sep, 2008 | Pubmed ID: 18698456 Self-consistent Polarization Neglect of Diatomic Differential Overlap: Application to Water Clusters The Journal of Chemical Physics. Apr, 2008 | Pubmed ID: 18447425 Pyroelectricity of Water Ice The Journal of Physical Chemistry. B. May, 2008 | Pubmed ID: 18426236 Molecular Structure and Dynamics in the Low Temperature (orthorhombic) Phase of NH3BH3 The Journal of Physical Chemistry. A. May, 2008 | Pubmed ID: 18407708 Equatorial and Apical Solvent Shells of the UO2 2+ Ion The Journal of Chemical Physics. Mar, 2008 | Pubmed ID: 18376943 Activation Energies and Potentials of Mean Force for Water Cluster Evaporation The Journal of Chemical Physics. Feb, 2008 | Pubmed ID: 18282037 Spectroscopic Studies of the Phase Transition in Ammonia Borane: Raman Spectroscopy of Single Crystal NH3BH3 As a Function of Temperature from 88 to 330 K The Journal of Chemical Physics. Jan, 2008 | Pubmed ID: 18205511 Hybrid Approach for Free Energy Calculations with High-level Methods: Application to the SN2 Reaction of CHCl3 and OH- in Water The Journal of Chemical Physics. Aug, 2007 | Pubmed ID: 17688327 Comment on "Quantum Nature of the Sign Preference in Ion-induced Nucleation" Physical Review Letters. Mar, 2007 | Pubmed ID: 17358583 Molecular Simulation Analysis and X-ray Absorption Measurement of Ca2+, K+ and Cl- Ions in Solution The Journal of Physical Chemistry. B. Nov, 2006 | Pubmed ID: 17125322 Molecular Simulations of the Transport of Molecules Across the Liquid/vapor Interface of Water Chemical Reviews. Apr, 2006 | Pubmed ID: 16608184 Critical Comparison of Classical and Quantum Mechanical Treatments of the Phase Equilibria of Water The Journal of Chemical Physics. Mar, 2006 | Pubmed ID: 16555899 Sensitivity Analysis of Thermodynamic Properties of Liquid Water: a General Approach to Improve Empirical Potentials The Journal of Physical Chemistry. A. Jan, 2006 | Pubmed ID: 16405351 Ion-induced Nucleation: the Importance of Chemistry Physical Review Letters. Mar, 2005 | Pubmed ID: 15903875 Role of Water in Electron-initiated Processes and Radical Chemistry: Issues and Scientific Advances Chemical Reviews. Jan, 2005 | Pubmed ID: 15720157 Multicomponent Dynamical Nucleation Theory and Sensitivity Analysis The Journal of Chemical Physics. May, 2004 | Pubmed ID: 15267849 Helium Diffusion Through H2O and D2O Amorphous Ice: Observation of a Lattice Inverse Isotope Effect Physical Review Letters. May, 2004 | Pubmed ID: 15169458 Probing Nanoscale Surface Enhanced Raman-scattering Fluctuation Dynamics Using Correlated AFM and Confocal Ultramicroscopy Ultramicroscopy. Oct-Nov, 2003 | Pubmed ID: 12801661 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