ACS PRF Annual Report 2018 - Panel 6

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

• 55975-DNI6: Toward Improved Non-Aqueous Biocatalysis: Mapping Relationships between Enzyme Structure, Interfacial Solvent Dynamics, and Enzyme Dynamics, Katie  Mitchell-Koch, Ph.D. , Wichita State University
• 56103-DNI6: Computational Modeling of Ionic Polymers: From Solution Interpolyelectrolyte Complexes to Solid-State Membranes, Shengfeng  Cheng, Ph.D. , Virginia Polytechnic Institute and State University
• 56191-DNI6: A Computational Approach for Optimizing Metal-Free Synthesis of Conjugated Polymers, Daniel S. Lambrecht, Ph.D. , University of Pittsburgh
• 56192-DNI6: Molecular Determinants of Favorable Clathrate-Surface Interactions: A Computational Study, Amish J. Patel, Ph.D. , University of Pennsylvania
• 56409-DNI6: Understanding Collisional Energy Transfer in Multi-Component Mixtures of Combustion Systems, Michael P. Burke, Ph.D. , Columbia University
• 56529-DNI6: Structure, Dynamic, and Solvation of a New Class of Designer Solvents by Ultrafast Nonlinear Infrared Spectroscopy, Daniel G. Kuroda, Ph.D. , Louisiana State University
• 56678-DNI6: Utilizing Gas-Phase Fragmentation Chemistry for Ultra-Complex Mixture Analysis: Towards Petroleum Structural Characterization by Tandem Mass Spectrometry, Benjamin J. Bythell, Ph.D. , University of Missouri-St. Louis
• 56734-DNI6: Intermolecular Interactions in Asphaltene Aggregation: Terahertz Spectroscopic Study of Model Asphaltene Compounds, Lyubov  Titova, Ph.D. , Worcester Polytechnic Institute
• 56782-DNI6: Guiding Nucleation and Growth of Metal-Organic Frameworks, Michael  Gruenwald, Ph.D. , University of Utah
• 56806-DNI6: Computational Study of Fundamental Organic Transformations Catalyzed by Metal Oxides, Hrant P. Hratchian, Ph.D. , University of California, Merced
• 56892-DNI6: Molecular Mechanisms of Corrosion Inhibitors Studied Using Molecular Simulations, Sumit  Sharma, Ph.D. , Ohio University
• 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
• 58158-DNI6: Computational Design of Deep Eutectic Solvents for Natural Gas Sweetening Applications, Lee-Ping  Wang, Ph.D. , University of California, Davis
• 58219-DNI6: An Integrated Multiscale Approach to Simulate Amorphous Porous Polymer Networks, Jianing  Li, Ph.D. , University of Vermont

• 55183-ND6: Electronic Spectroscopy of Organic and Organometallic Ions, Michael D. Morse, Ph.D. , University of Utah
• 56174-ND6: Electronic Laser Photodissociation Spectroscopy of Gas-Phase Metalloporphyrins and Metalloporphyrin-Aromatic Molecule Complexes: Investigating the Evolution of the Soret Band of Petroporphyrins, Caroline E.H. Dessent, Ph.D. , University of York
• 56195-ND6: Gas-phase NMR and Computations on Hydrocarbons in Volatile Fractions of Crude Oil, Gerard S. Harbison, Ph.D. , University of Nebraska-Lincoln
• 56216-ND6: Measuring Carbon Dioxide Dynamics in Metal-Organic Frameworks on the Time Scale of Computer Simulations, Aaron M. Massari, Ph.D. , University of Minnesota
• 56595-ND6: Pressure Response of Organic Photonic Materials at the Nano- and Mesoscale, J. Mathias Weber, Ph.D. , University of Colorado at Boulder
• 56673-ND6: Accurate and Predictive Petroleum Molecular Modeling, Brian  Space, Ph.D. , University of South Florida
• 56680-ND6: Vibrational Pre-Reactivity: Exploiting Complexes to Probe Reactive Resonances, Craig  Murray, Ph.D. , University of California, Irvine
• 56803-ND6: Computer Modeling of Threaded Surfactant Aggregates, Elena E. Dormidontova, Ph.D. , University of Connecticut
• 56894-ND6: Probing Elementary Photochemical Events in Cerium Oxide by Steady-State and Ultrafast Spectroscopy, Bern  Kohler, Ph.D. , The Ohio State University
• 56901-ND6: Spectroscopy and Kinetics of the Combustion Radical Intermediate QOOH, Mitchio  Okumura, Ph.D. , California Institute of Technology
• 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

• 56095-UNI6: Electrochemical Study of Electronic Properties of Organic Thin Films in Orthogonal Electrolytes, Alexander  Zakhidov, Ph.D. , Texas State University-San Marcos
• 56406-UNI6: Spectroscopic Investigation of Cyano Functionalized Combustion Intermediates, Paul L. Raston, Ph.D. , James Madison University
• 56896-UNI6: Using Ionic Liquid Mixtures for the Extraction of Organosulfur Compounds from Petroleum Streams, Andrew S. Paluch, Ph.D. , Miami University
• 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

• 55264-UR6: Quantum Simulations of Lithium Ion Solvation Dynamics in Mixed Stockmayer Clusters, Emanuele  Curotto, Ph.D. , Arcadia University
• 56067-UR6: iPEPICO Investigations of High-Energy Density Fuels, Giovanni  Meloni, Ph.D. , University of San Francisco
• 56530-UR6: Measuring Conformational Energy Differences Using Pulsed-Valve CP-FTMW Spectroscopy, Gordon G. Brown, Ph.D. , Coker College
• 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