ACS PRF Annual Report 2019 - Panel 6

Chemical Physics/Physical Chemistry: Theoretical chemistry, quantum/statistical mechanics, and molecular dynamics; optical, laser, ultrafast, and mass spectroscopies; and gas phase reactions.

Doctoral New Investigator

• 57403-DNI6: A Macromolecular Nickel Catalyst for Carbon-Carbon Bond Formation from C1 Precursors, Hannah S. Shafaat, Ph.D. , The Ohio State University
• 57503-DNI6: Developing the Photocatalytic Properties of Zeolitic Imidazolate Frameworks, Jier  Huang, Ph.D. , Marquette University
• 57521-DNI6: Exploring Petroleum Thermal Cracking and Coal Pyrolysis Mechanisms on Free Energy Surfaces, Peng  Tao, Ph.D. , Southern Methodist University
• 57529-DNI6: Characterization of Intermediates in Photocatalytic Hydrocarbon Oxidation Using Tabletop Femtosecond XANES, Josh  Vura-Weis, Ph.D. , University of Illinois at Urbana-Champaign
• 57533-DNI6: Spectroscopic Interrogation of Aromatic Fuel Combustion: Decomposition of the Benzyl Radical, Neil J. Reilly, Ph.D. , University of Massachusetts Boston
• 58005-DNI6: High-Temperature Corrosion Resistance from First Principles, Andre  Schleife, Ph.D. , University of Illinois at Urbana-Champaign
• 58113-DNI6: Characterization of a Solution-Cathode Glow Discharge Source for Ionization, Tunable Fragmentation, and Rapid Identification of Molecules and Polymers with Mass Spectrometry, Jacob T. Shelley, Ph.D. , Rensselaer Polytechnic Institute
• 58133-DNI6: Site-Specific Studies of CH Bond Activation on Metal Oxide Clusters, Christopher J. Johnson, Ph.D. , State University of New York at Stony Brook
• 58219-DNI6: An Integrated Multiscale Approach to Simulate Amorphous Porous Polymer Networks, Jianing  Li, Ph.D. , University of Vermont
• 58627-DNI6: Probing Secondary Bonding Interactions in Organometallic Complexes by Measurement and Prediction of Metal-Hydrogen NMR Scalar Coupling Constants, Aaron J. Rossini, Ph.D. , Iowa State University
• 58633-DNI6: Computational Modeling of High Temperature Water-Gas Shift Reaction over Iron Oxide Catalysts, Peilin  Liao, Ph.D. , Purdue University
• 58719-DNI6: Multi-Scale Modeling of Methane Permeation in Defect-Containing Zeolitic Materials, Peter  Kekenes-Huskey, Ph.D. , Loyola University Chicago Health Sciences Division
• 58738-DNI6: Theoretical and Experimental Study of the Aggregation Behavior of Model Asphaltenes, Leah B. Casabianca, Ph.D. , Clemson University
• 58754-DNI6: First Principles Multi-Scale Reactive Dynamics Modeling and Simulations to Predict Decomposition and Combustion of Clathrate Hydrates, Qi  An, Ph.D. , University of Nevada, Reno
• 59244-DNI6: The Role of Nucleation in Melt-Memory Effects in Semi-Crystalline Polymers, Douglas R. Tree, Ph.D. , Brigham Young University
• 59315-DNI6: High-Temperature Carbon Isotope Spectroscopy for Chemical Kinetic Studies of Fuel Blends, R. Mitchell Spearrin, Ph.D. , University of California, Los Angeles
• 59410-DNI6: Ultrafast Carrier and Structural Dynamics in Plasmon-Enhanced Heterogeneous Photocatalysis, Renske M. van der Veen, Ph.D. , University of Illinois at Urbana-Champaign
• 59424-DNI6: Simulating Asphaltene Aggregation Using a Coarse-Grained Model and in Situ Measurements, Cathy Y. Wong, Ph.D. , University of Oregon

New Directions

• 57236-ND6: Unraveling the Interactions between Molecular Species and Two-Dimensional Materials, Veronica  Barone, Ph.D. , Central Michigan University
• 57250-ND6: Activation of Light Alkanes by Earth-Abundant Metal-Oxo Catalysts, Thomas R. Cundari, Ph.D. , University of North Texas
• 57419-ND6: Understanding Host-Guest Dynamics of Supramolecular Assemblies Relevant to Potential Applications in Catalysis, Ward H. Thompson, Ph.D. , University of Kansas
• 58024-ND6: Role of Methanol in Methane Clathrate Formation, Cristiano Luis Dias, Ph.D. , New Jersey Institute of Technology
• 58232-ND6: Characterization of Reaction Dynamics and Interactions Using a Bottom-up Approach, Richard A. Loomis, Ph.D., Washington University in St. Louis
• 58630-ND6: Understanding Novel Shale Hydration Inhibitors for Water-Based Drilling Fluids Using Molecular Simulation, Francisco R. Hung, Ph.D. , Northeastern University
• 58856-ND6: Multi-Scale Modeling of Real Polymer Melts, Qiang (David) Wang, Ph.D. , Colorado State University
• 58859-ND6: Effects of Nano-Pore Confinement on Fluids in Organic Shale Using NMR Measurements and MD Simulations, Walter G. Chapman, Ph.D. , Rice University
• 59231-ND6: Earth Abundant Transition Metal Oxides and Carbides as Super-Atom Molecular Analogs to Platinum, Darrin  Bellert, Ph.D. , Baylor University
• 59303-ND6: Nucleation of Model Zeolites through Molecular Simulations, Valeria  Molinero, Ph.D. , University of Utah
• 59404-ND6: Photothermal and Charge-Transfer Dynamics of Aluminum Nanomaterials for Plasmon-Sensitized Photocatalysis, Arthur E. Bragg, Ph.D. , The Johns Hopkins University
• 59408-ND6: Characterization of the Liquid Phase of Carbon by X-Ray Scattering with Free Electron Lasers, Richard J. Saykally, Ph.D. , University of California, Berkeley
• 59421-ND6: Photochemical Synthesis and Spectroscopy of Large Polycyclic Aromatic Hydrocarbons, Michael A. Duncan, Ph.D. , University of Georgia
• 59434-ND6: Thermodynamics of Fluids with Interconversion of Molecular States, Mikhail A. Anisimov, Ph.D. , University of Maryland

Undergraduate New Investigator

• 57240-UNI6: Simulating the Electronic Consequences of Embedding and Encapsulation of Photoactive Molecules within Porous Frameworks, Tim  Kowalczyk, Ph.D. , Western Washington University
• 57504-UNI6: Investigation of the Molecular-Level Interactions Which Control the Transition Metal Based Catalytic Conversion of CO2, Timothy L. Guasco, Ph.D. , Millikin University
• 58220-UNI6: The Effects of Surface Chemistry on the Generation of Redox Equivalents in Lead Sulfide Quantum Dots for Heterogeneous Catalysis, Martin R. McPhail, Ph.D. , University of West Georgia
• 58240-UNI6: Exploring the Many-Body Interactions in Condensed Phase CO2: Development of a Novel Intermolecular Potential, Olaseni  Sode, Ph.D. , California State University, Los Angeles
• 58739-UNI6: Photo-Oxidation of Thiophene-Containing Moieties in Dyadic Model Systems, Graham B. Griffin, Ph.D. , DePaul University
• 58742-UNI6: Investigating the Nonadiabatic Chemical Transformations of Nitric Oxide Radicals with Molecular Partners Using State-Resolved Imaging, Nathanael M. Kidwell, Ph.D. , The College of William and Mary
• 58853-UNI6: Light Initiated Energy Transfer to Petroleum-Derived Molecules Mediated by Hybrid Nanoparticles, Jonathan J. Foley, Ph.D. , The William Paterson University of New Jersey
• 59249-UNI6: Structure and Stability of Oxyfluorides and Oxychlorides and Their Relations to Catalytic Activities in Oil Refining Reactions, Maosheng  Miao, Ph.D. , California State University, Northridge
• 59420-UNI6: Accessing New Catalyst Chemistries via Light-Matter Strong Coupling, Justin R. Sparks, Ph.D. , Muhlenberg College

Undergraduate Research

• 56067-UR6: iPEPICO Investigations of High-Energy Density Fuels, Giovanni  Meloni, Ph.D. , University of San Francisco
• 56597-UR6: Spectroscopic and Theoretical Characterization of Radical Lone Pair-Pi Complexes, Jay C. Amicangelo, Ph.D. , Pennsylvania State University, The Behrend College
• 57389-UR6: Theoretical Design of Long-Life Efficient Transition Metal Nanocatalysts towards the Activation of C-H Bonds at Low Temperatures, Yingbin  Ge, Ph.D. , Central Washington University
• 58019-UR6: Modeling Impact of Intermolecular Interactions of LPG-Alcohol Mixtures on Stability of Phyllosilicates: Towards Improvement of Drilling Fluids, Dmytro  Kosenkov, Ph.D. , Monmouth University
• 58216-UR6: An Atomistic Inquiry into the Driving Forces for Nano-Aggregation and Cluster Formation in Asphaltenes, Carol A. Parish, Ph.D. , University of Richmond
• 58740-UR6: Computational Design of Single-Atom Active Sites on Porous Surface for Natural Gas to Liquid Fuel Conversion, Pabitra  Choudhury, Ph.D. , New Mexico Institute of Mining and Technology