FEBRUARY 15, 2024 Journal Article Elucidating the Water-Anatase TiO2(101) Interface Structure Using Infrared Signatures and Molecular Dynamics ( Read More )
FEBRUARY 15, 2024 Journal Article Revealing Excited State Trajectories on Potential Energy Surfaces with Atomic Resolution in Real Time ( Read More )
FEBRUARY 15, 2024 Journal Article ECCE sensitivity studies for single hadron transverse single spin asymmetry measurements ( Read More )
FEBRUARY 15, 2024 Journal Article Binding of Radionuclides and Surrogate to 18-Crown-6 Ether by Density Functional Theory ( Read More )
FEBRUARY 15, 2024 Book Chapter Harness the power of atomistic modeling and deep learning in biofuel separation ( Read More )
NOVEMBER 10, 2023 Journal Article Metal-organic framework supported single-site nickel catalysts for butene dimerization ( Read More )
OCTOBER 26, 2023 Journal Article A parallel, distributed memory implementation of the adaptive sampling configuration interaction method ( Read More )
OCTOBER 25, 2023 Journal Article Quantifying the impact of electric fields on the local structure and migration of potassium ions at the orthoclase (001) surface ( Read More )
OCTOBER 14, 2023 Conference Paper Comparison of methods to derive infrared optical constants for organic materials for optical modeling ( Read More )
OCTOBER 14, 2023 Conference Paper Using synthetic infrared spectra derived from n/k optical constants for standoff detection of chemical deposits ( Read More )
OCTOBER 14, 2023 Journal Article Structural relaxation of water during rapid cooling from ambient temperatures ( Read More )
OCTOBER 14, 2023 Journal Article Beyond Duality: Rationalizing Repulsive Coulomb Barriers in Host-Guest Cyclodextrin-Dodecaborate Complexes ( Read More )
OCTOBER 14, 2023 Journal Article Synthesis and Thermophysical Property Determination of NaCl-PuCl3 Salts ( Read More )
OCTOBER 14, 2023 Journal Article Development of a Systematic and Extensible Force Field for Peptoids (STEPs) ( Read More )
OCTOBER 13, 2023 Journal Article Uncovering the 3d and 4d Electronic Interactions in Solvated Ru Complexes with 2p3d Resonant Inelastic X-ray Scattering ( Read More )
OCTOBER 12, 2023 Journal Article Electric Field Gradients at Rubidium Sites in Rubidium Uranyl Nitrate and Quadrupole Moments in 85Rb and 87Rb ( Read More )
OCTOBER 10, 2023 Report Graman: Graph Network Based Simulator for Forecasting Molecular Polarizability ( Read More )
OCTOBER 5, 2023 Journal Article Ferricyanide photo-aquation pathway revealed by combined femtosecond Kß main line and valence-to-core x-ray emission spectroscopy ( Read More )