Probing Active-Site Relocation in Cu/SSZ-13 SCR Catalysts during Hydrothermal Aging by In Situ EPR Spectroscopy, Kinetics Studies, and DFT Calculations

Yani Zhang, Yue Peng, Junhua Li, +6

ACS Catalysis

Materials ScienceInorganic ChemistryChemical EngineeringActivity LossEngineering +11

Accelerated Cu₂O Reduction by Single Pt Atoms at the Metal-Oxide Interface

Alex C. Schilling, Kyle Groden, Juan Pablo Simonovis, +6

ACS Catalysis

Developing single-site Pt catalysts for the preferential oxidation of CO: A surface science and first principles-guided approach

Jilei Liu, Alyssa J. R. Hensley, Georgios Giannakakis, +10

Applied Catalysis B: Environmental

Materials ScienceChemical EngineeringEngineeringSurface ScienceFirst Principles-guided Approach +7

Thermodynamic stability of nitrogen functionalities and defects in graphene and graphene nanoribbons from first principles

Michael Ayiania, Alyssa J. R. Hensley, Kyle Groden, +2

Carbon

Materials ScienceGraphene NanomeshesEngineeringCarbon-based MaterialNanomaterials +8

Modeling the Adsorption of NO and NH₃ on Fe-SSZ-13 from First-Principles: A DFT Study

Renqin Zhang, Emily Anderst, Kyle Groden, +1

Industrial & Engineering Chemistry Research

Magnetic PropertiesEngineeringEmission StandardsSolid-state ChemistryComputational Chemistry +22

Formulation of Multicomponent Lattice Gas Model Cluster Expansions Parameterized on Ab Initio Data: An Introduction to the Ab Initio Mean-Field Augmented Lattice Gas Modeling Code

Greg Collinge, Kyle Groden, Catherine Stampfl, +1

The Journal of Physical Chemistry C

EngineeringMaterial SimulationComputational ChemistryComputer-aided DesignStructural Optimization +15

Water activation by single Pt atoms supported on a Cu2O thin film

Andrew J. Therrien, Kyle Groden, Alyssa J. R. Hensley, +7

Journal of Catalysis

Materials ScienceInterface ChemistryEngineeringSurface ChemistrySurface Science +7

Controlling Molecular Switching via Chemical Functionality: Ethyl vs Methoxy Rotors

Tedros A. Balema, Nisa Ulumuddin, Colin J. Murphy, +10

The Journal of Physical Chemistry C

Understanding Enantioselective Interactions by Pulling Apart Molecular Rotor Complexes

Amanda M. Larson, Kyle Groden, Ryan T. Hannagan, +2

ACS Nano

EngineeringPropylene OxideSurface ChiralityMolecular Self-assemblyEnantioselective Interactions +7

First-Principles Approach to Extracting Chemical Information from X-ray Absorption Near-Edge Spectra of Ga-Containing Materials

Kyle Groden, Fernando D. Vila, Li Li, +3

The Journal of Physical Chemistry C