APRIL 12, 2023 Journal Article Tip-Enhanced Raman Chemical and Chemical Reaction Imaging in H2O with Sub-3 nm Spatial Resolution ( Read More )
APRIL 12, 2023 Journal Article Solvation Thermodynamics of Solutes in Water and Ionic Liquids using the Multiscale Solvation-Layer Interface Condition Continuum Model ( Read More )
APRIL 11, 2023 Journal Article The Role of Surface Hydroxyls in the Mobility of Carboxylates on Surfaces: Dynamics of Acetate on Anatase TiO2(101) ( Read More )
APRIL 11, 2023 Journal Article High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation ( Read More )
APRIL 7, 2023 Journal Article Structural Water in Amorphous Carbonate Minerals: Ab Initio Molecular Dynamics Simulations of X-ray Pair Distribution Experiments ( Read More )
APRIL 5, 2023 Journal Article Mass spectrometric investigations into 3D printed parts to assess radiopurity as ultralow background materials for rare event physics detectors ( Read More )
APRIL 4, 2023 Journal Article Methane catalytic pyrolysis by microwave and thermal heating over carbon nanotube-supported catalysts: productivity, kinetics, and energy efficiency ( Read More )
APRIL 1, 2023 Journal Article Low-temperature upcycling of polyolefins into liquid alkanes via tandem cracking-alkylation ( Read More )
APRIL 1, 2023 Journal Article High Spatial Resolution Ambient Tip-Enhanced (Multipolar) Raman Scattering ( Read More )
MARCH 23, 2023 Journal Article Active Sampling for Neural Network Potentials: Accelerated Simulations of Shear-induced Deformation in Cu-Ni Multilayers ( Read More )
MARCH 1, 2023 Report A 100+ RON Gasoline Blendstock for High Efficiency, Low Emission Vehicles Engines - CRADA 493 (Final Report) ( Read More )
FEBRUARY 24, 2023 Journal Article High-Throughput Experimentation, Theoretical Modeling, and Human Intuition: Lessons Learned in Metal-Organic Framework-Supported Catalyst Design ( Read More )
FEBRUARY 24, 2023 Journal Article A critical comparison of CH-p versus p-p interactions in the benzene dimer: obtaining benchmarks at the CCSD(T) level and assessing the accuracy of lower scaling methods ( Read More )
FEBRUARY 24, 2023 Journal Article Solution structure and hydration forces between mica and hydrophilic versus hydrophobic surfaces ( Read More )
FEBRUARY 22, 2023 Journal Article Time-Evolving Chirality Loss in Molecular Photodissociation Monitored by X-ray Circular Dichroism Spectroscopy ( Read More )
FEBRUARY 22, 2023 Journal Article Plutonium Hybrid Materials: A Platform to Explore Assembly and Metal-Ligand Bonding ( Read More )
FEBRUARY 18, 2023 Journal Article An initial investigation of accuracy required for the identifcation of small molecules in complex samples using quantum chemical calculated NMR chemical shifts ( Read More )
FEBRUARY 17, 2023 Journal Article Accurate Modeling of Bromide and Iodide Hydration with Data-Driven Many-Body Potentials ( Read More )