Gregory K. Schenter

Physical and Computational Sciences Directorate, Pacific Northwest National Laboratory

Affiliated withPacific Northwest National Laboratory Washington State University

Research Area

Chemistry

Biography

Gregory K. Schenter has not added Biography.
If you are Gregory K. Schenter and would like to personalize this page please email our Author Liaison for assistance.

JoVE Journal Publications

ArticleTotal : 1	Year
Publication title	2021

Other Publications

Article	Year
Probing nanoscale surface enhanced Raman-scattering fluctuation dynamics using correlated AFM and confocal ultramicroscopy. Ultramicroscopy\| PubMed ID: 12801661	2003
Helium diffusion through H2O and D2O amorphous ice: observation of a lattice inverse isotope effect. Physical review letters\| PubMed ID: 15169458	2004
Multicomponent dynamical nucleation theory and sensitivity analysis. The Journal of chemical physics\| PubMed ID: 15267849	2004
Role of water in electron-initiated processes and radical chemistry: issues and scientific advances. Chemical reviews\| PubMed ID: 15720157	2005
Ion-induced nucleation: the importance of chemistry. Physical review letters\| PubMed ID: 15903875	2005
Sensitivity analysis of thermodynamic properties of liquid water: a general approach to improve empirical potentials. The journal of physical chemistry. A\| PubMed ID: 16405351	2006
Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water. The Journal of chemical physics\| PubMed ID: 16555899	2006
Molecular simulations of the transport of molecules across the liquid/vapor interface of water. Chemical reviews\| PubMed ID: 16608184	2006
Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+ and Cl- ions in solution. The journal of physical chemistry. B\| PubMed ID: 17125322	2006
Comment on "Quantum nature of the sign preference in ion-induced nucleation". Physical review letters\| PubMed ID: 17358583	2007
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\| PubMed ID: 17688327	2007
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\| PubMed ID: 18205511	2008
Activation energies and potentials of mean force for water cluster evaporation. The Journal of chemical physics\| PubMed ID: 18282037	2008
Equatorial and apical solvent shells of the UO2 2+ ion. The Journal of chemical physics\| PubMed ID: 18376943	2008
Molecular structure and dynamics in the low temperature (orthorhombic) phase of NH3BH3. The journal of physical chemistry. A\| PubMed ID: 18407708	2008
Pyroelectricity of water ice. The journal of physical chemistry. B\| PubMed ID: 18426236	2008
Self-consistent polarization neglect of diatomic differential overlap: application to water clusters. The Journal of chemical physics\| PubMed ID: 18447425	2008
Materials for hydrogen storage: structure and dynamics of borane ammonia complex. Dalton transactions (Cambridge, England : 2003)\| PubMed ID: 18698456	2008
Experimental and computational studies on collective hydrogen dynamics in ammonia borane: incoherent inelastic neutron scattering. The Journal of chemical physics\| PubMed ID: 19154038	2009
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\| PubMed ID: 19374410	2009
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\| PubMed ID: 19585992	2009
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\| PubMed ID: 19839611	2009
Improving the density functional theory description of water with self-consistent polarization. The Journal of chemical physics\| PubMed ID: 20441253	2010
Probing the hydration structure of polarizable halides: a multiedge XAFS and molecular dynamics study of the iodide anion. The journal of physical chemistry. B\| PubMed ID: 20849138	2010
The diammoniate of diborane: crystal structure and hydrogen release. Chemical communications (Cambridge, England)\| PubMed ID: 20941402	2010
Semiempirical self-consistent polarization description of bulk water, the liquid-vapor interface, and cubic ice. The journal of physical chemistry. A\| PubMed ID: 21370904	2011
Understanding the surface potential of water. The journal of physical chemistry. B\| PubMed ID: 21449605	2011
Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies. The journal of physical chemistry. A\| PubMed ID: 21500828	2011
Structure and hydrolysis of the U(IV), U(V), and U(VI) aqua ions from ab initio molecular simulations. Inorganic chemistry\| PubMed ID: 22339109	2012
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\| PubMed ID: 22663774	2012
Experimental and theoretical study of molecular response of amine bases in organic solvents. The journal of physical chemistry. B\| PubMed ID: 24694007	2014
Quantitatively probing the Al distribution in zeolites. Journal of the American Chemical Society\| PubMed ID: 24815517	2014
Persistent ion pairing in aqueous hydrochloric acid. The journal of physical chemistry. B\| PubMed ID: 24837190	2014
The role of solvent heterogeneity in determining the dispersion interaction between nanoassemblies. The journal of physical chemistry. B\| PubMed ID: 25872971	2015
Modeling nanoscale hydrodynamics by smoothed dissipative particle dynamics. The Journal of chemical physics\| PubMed ID: 26001466	2015
The Role of Broken Symmetry in Solvation of a Spherical Cavity in Classical and Quantum Water Models. The journal of physical chemistry letters\| PubMed ID: 26278076	2014
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\| PubMed ID: 26295879	2012
Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction. The journal of physical chemistry. B\| PubMed ID: 26501355	2016
Smoothed dissipative particle dynamics model for mesoscopic multiphase flows in the presence of thermal fluctuations. Physical review. E\| PubMed ID: 27627409	2016
Probing equilibrium of molecular and deprotonated water on TiO(110). Proceedings of the National Academy of Sciences of the United States of America\| PubMed ID: 28167775	2017
Mass density fluctuations in quantum and classical descriptions of liquid water. The Journal of chemical physics\| PubMed ID: 28668048	2017
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\| PubMed ID: 28679632	2017
Marcus Theory of Ion-Pairing. Journal of chemical theory and computation\| PubMed ID: 28715638	2017
Real single ion solvation free energies with quantum mechanical simulation. Chemical science\| PubMed ID: 28989643	2017
Electrostatic solvation free energies of charged hard spheres using molecular dynamics with density functional theory interactions. The Journal of chemical physics\| PubMed ID: 29096478	2017
Silver Nanocube and Nanobar Growth via Anisotropic Monomer Addition and Particle Attachment Processes. Langmuir : the ACS journal of surfaces and colloids\| PubMed ID: 29287142	2018
Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions. The journal of physical chemistry. B\| PubMed ID: 29378124	2018
Supersaturated calcium carbonate solutions are classical. Science advances\| PubMed ID: 29387793	2018
Rate theory of ion pairing at the water liquid-vapor interface: A case of sodium iodide. The Journal of chemical physics\| PubMed ID: 29907020	2018
Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation. The journal of physical chemistry. B\| PubMed ID: 29936837	2018
In Situ Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions above and below Saturation with Respect to Gibbsite. Inorganic chemistry\| PubMed ID: 30036042	2018
Impact of Solution Chemistry and Particle Anisotropy on the Collective Dynamics of Oriented Aggregation. ACS nano\| PubMed ID: 30180540	2018
Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions. The journal of physical chemistry. B\| PubMed ID: 30354130	2018
Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions. The journal of physical chemistry. B\| PubMed ID: 30404445	2018
Many-Body Effects Determine the Local Hydration Structure of Cs in Solution. The journal of physical chemistry letters\| PubMed ID: 30629438	2019
Global topology of contact force networks: Insight into shear thickening suspensions. Physical review. E\| PubMed ID: 30780354	2019
Quantifying the hydration structure of sodium and potassium ions: taking additional steps on Jacob's Ladder. Physical chemistry chemical physics : PCCP\| PubMed ID: 31894785	2020
Visualization of Aluminum Ions at the Mica Water Interface Links Hydrolysis State-to-Surface Potential and Particle Adhesion. Journal of the American Chemical Society\| PubMed ID: 32079390	2020
Connecting energetics to dynamics in particle growth by oriented attachment using real-time observations. Nature communications\| PubMed ID: 32098968	2020
Nanometer-Scale Correlations in Aqueous Salt Solutions. The journal of physical chemistry letters\| PubMed ID: 32163289	2020
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\| PubMed ID: 32268758	2020
Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization. Dalton transactions (Cambridge, England : 2003)\| PubMed ID: 32307503	2020
Correlating inter-particle forces and particle shape to shear-induced aggregation/fragmentation and rheology for dilute anisotropic particle suspensions: A complementary study via capillary ... Journal of colloid and interface science\| PubMed ID: 32413780	2020
Resolving Heterogeneous Dynamics of Excess Protons in Aqueous Solution with Rate Theory. The journal of physical chemistry. B\| PubMed ID: 32482074	2020
Method for Accurately Predicting Solvation Structure. Journal of chemical theory and computation\| PubMed ID: 32589428	2020
Solvent reaction coordinate for an S2 reaction. The Journal of chemical physics\| PubMed ID: 32668925	2020
Correlation function approach for diffusion in confined geometries. Physical review. E\| PubMed ID: 32942374	2020
Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair. Inorganic chemistry\| PubMed ID: 33000622	2020
Mechanisms of Al Dimerization in Alkaline Solutions. Inorganic chemistry\| PubMed ID: 33252218	2020
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of chemical physics\| PubMed ID: 33687235	2020
Toward a First-Principles Framework for Predicting Collective Properties of Electrolytes. Accounts of chemical research\| PubMed ID: 34137593	2021
Shear stress dependence of force networks in 3D dense suspensions. Soft matter\| PubMed ID: 34291272	2021