Research
We develop chemical theories and computations to solve the world's most pressing environmental and societal problems.
Research Overview
- Topics range from hardcore electronic structure theories to classical simulation methods. Specifically, we study how bonds form and break in chemical systems, and use these rules to study phenomena related to catalysis. These ideas are applied to reactions that are well-established in industry. New catalysis methods are discovered to make these reactions more effective and efficient. We guide experimentalists in their research using predictions and theories, providing insight into what will and won’t work in the lab. This deeper level of knowledge results in safer and less costly experiments.
- Applications range from modeling materials related to sustainable energies to biological systems. Some examples include the conversion of natural gas, gas separation, and extraction of heavy elements from the nuclear fuel cycle.
Featured Publications by Research Area
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Biomass and plastics pyrolysis
Featured publications:
- Computational screening of metal–organic frameworks for biogas purification
- C–H Bond Activation on Bimetallic Two-Atom Co-M Oxide Clusters Deposited on Zr-Based MOF Nodes: Effects of Doping at the Molecular Level
- Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
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Catalysis
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Condensed phase systems
Featured publications:
- Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Ground and Excited States in the Vapor and in Condensed Phases
- Assessing Groups-Based Cutoffs and the Ewald Method for Electrostatic Interactions in Clusters and Saturated, Superheated, and Supersaturated Vapor Phases of Dipolar Molecules
- Bond angle distribution of carbon dioxide in the gas, supercritical, and solid phases
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Electronic structure theories
Featured publications:
- Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
- Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
- Multilink F* Method for Combined Quantum Mechanical and Molecular Mechanical Calculations of Complex Systems
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Energy science and functional materials
Featured publications:
- Boosting Photoelectric Conductivity in Porphyrin-Based MOFs Incorporating C60
- Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT
- Charge Transport in 4 nm Molecular Wires with Interrupted Conjugation: Combined Experimental and Computational Evidence for Thermally Assisted Polaron Tunneling
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Functional theories
Featured publications:
- Extended separated-pair approximation for transition metal potential energy curves
- Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
- State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound
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Monte Carlo algorithms & force fields
Featured publications:
- Ab Initio Derived Force Fields for Predicting CO2 Adsorption and Accessibility of Metal Sites in the Metal-Organic Frameworks M-MOF-74 (M = Mn, Co, Ni, Cu)
- AMOEBA Force Field Parameterization of the Azabenzenes
- Efficient methods for including quantum effects in Monte Carlo calculations on large systems: Extension of the displaced points path integral method and other effective potential methods to calculate properties and distributions
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Nuclear fuel and actinides
Featured publications:
- Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium
- From Transition Metals to Lanthanides to Actinides: Metal-Mediated Tuning of Electronic Properties of Isostructural Metal–Organic Frameworks
- Volatility Differences in Actinide and Lanthanide N,N-Dimethylaminodiboranates as CVD Precursors: A DFT Study
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Reaction dynamics
Featured publications:
- A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
- Structure, Dynamics, and Reactivity for Light Alkane Oxidation of Fe(II) Sites Situated in the Nodes of a Metal–Organic Framework
- Structure and dynamics of Zr6O8 metal–organic framework node surfaces probed with ethanol dehydration as a catalytic test reaction
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Small-molecule activation
Featured publications:
- Methane functionalization by an Ir(III) catalyst supported on a metal–organic framework: an alternative explanation of steric confinement effects
- Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol
- Beyond the Active Site: Tuning the Activity and Selectivity of a Metal–Organic Framework-Supported Ni Catalyst for Ethylene Dimerization
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Solvent effects
Featured publications:
- Electronic Absorption Spectra and Solvatochromic Shifts by the Vertical Excitation Model: Solvated Clusters and Molecular Dynamics Sampling
- Generalized Born Solvation Model SM12
- Uniform Treatment of Solute-Solvent Dispersion in the Ground and Excited Electronic States of the Solute Based on a New Uniform Solvation Model