Gregory K. Schenter

Probing nanoscale surface enhanced Raman-scattering fluctuation dynamics using correlated AFM and confocal ultramicroscopy.

Helium diffusion through H2O and D2O amorphous ice: observation of a lattice inverse isotope effect.

Multicomponent dynamical nucleation theory and sensitivity analysis.

Role of water in electron-initiated processes and radical chemistry: issues and scientific advances.

Ion-induced nucleation: the importance of chemistry.

Sensitivity analysis of thermodynamic properties of liquid water: a general approach to improve empirical potentials.

Critical comparison of classical and quantum mechanical treatments of the phase equilibria of water.

Molecular simulations of the transport of molecules across the liquid/vapor interface of water.

Molecular simulation analysis and X-ray absorption measurement of Ca2+, K+ and Cl- ions in solution.

Comment on "Quantum nature of the sign preference in ion-induced nucleation".

Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.

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.

Activation energies and potentials of mean force for water cluster evaporation.

Equatorial and apical solvent shells of the UO2 2+ ion.

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

Pyroelectricity of water ice.

Self-consistent polarization neglect of diatomic differential overlap: application to water clusters.

Materials for hydrogen storage: structure and dynamics of borane ammonia complex.

Experimental and computational studies on collective hydrogen dynamics in ammonia borane: incoherent inelastic neutron scattering.

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

Defining active catalyst structure and reaction pathways from ab initio molecular dynamics and operando XAFS: dehydrogenation of dimethylaminoborane by rhodium clusters.

Hydrated structure of Ag(I) ion from symmetry-dependent, K- and L-edge XAFS multiple scattering and molecular dynamics simulations.

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.

The diammoniate of diborane: crystal structure and hydrogen release.

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

Understanding the surface potential of water.

Hydration shell structure and dynamics of curium(III) in aqueous solution: first principles and empirical studies.

Structure and hydrolysis of the U(IV), U(V), and U(VI) aqua ions from ab initio molecular simulations.

Analysis of the activation and heterolytic dissociation of H2 by frustrated Lewis pairs: NH3/BX3 (X = H, F, and Cl).

Experimental and theoretical study of molecular response of amine bases in organic solvents.

Quantitatively probing the Al distribution in zeolites.

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.

Near-Quantitative Agreement of Model-Free DFT-MD Predictions with XAFS Observations of the Hydration Structure of Highly Charged Transition-Metal Ions.

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

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

Probing equilibrium of molecular and deprotonated water on TiO(110).

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.

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

Silver Nanocube and Nanobar Growth via Anisotropic Monomer Addition and Particle Attachment Processes.

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

Supersaturated calcium carbonate solutions are classical.

Rate theory of ion pairing at the water liquid-vapor interface: A case of sodium iodide.

Ab Initio Molecular Dynamics Reveal Spectroscopic Siblings and Ion Pairing as New Challenges for Elucidating Prenucleation Aluminum Speciation.

In Situ Al NMR Spectroscopy of Aluminate in Sodium Hydroxide Solutions above and below Saturation with Respect to Gibbsite.

Impact of Solution Chemistry and Particle Anisotropy on the Collective Dynamics of Oriented Aggregation.

Al Pulsed Field Gradient, Diffusion-NMR Spectroscopy of Solvation Dynamics and Ion Pairing in Alkaline Aluminate Solutions.

Coupled Multimodal Dynamics of Hydrogen-Containing Ion Networks in Water-Deficient, Sodium Hydroxide-Aluminate Solutions.

Many-Body Effects Determine the Local Hydration Structure of Cs in Solution.

Global topology of contact force networks: Insight into shear thickening suspensions.

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.

Al27 NMR chemical shift of Al(OH) calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems.

Inference of principal species in caustic aluminate solutions through solid-state spectroscopic characterization.

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.

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.

Correlation function approach for diffusion in confined geometries.

Heterolytic Scission of Hydrogen Within a Crystalline Frustrated Lewis Pair.

Mechanisms of Al Dimerization in Alkaline Solutions.

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.

Shear stress dependence of force networks in 3D dense suspensions.