Area(s) of Expertise

Dr. Hogan is a computational chemist specializing in accurate, transferable force fields and parameterization methods for molecular simulation, with expertise spanning polarizable potentials, machine‑learning approaches, and the simulation of porous materials and gas sorption. Accurate and transferable force fields extend the reach of molecular simulation to increasingly hard problems in materials science and computational biology, delivering predictive power where experiments are costly and quantum methods are intractable. Dr. Hogan is also a longtime advocate of open-source, reproducible computational science, contributing to the MPMC Monte Carlo package, the OpenFF ecosystem and more.

Publications

• Regeneration‐Optimized Chemisorbents: Evaluating Hybrid Coordination Networks for Atmospheric Water Harvesting , Angewandte Chemie International Edition (2026)
• openforcefield/openff-evaluator: 0.5.2 , Zenodo (CERN European Organization for Nuclear Research) (2026)
• PHAST-MBD: Implementing Many-Body Dispersion in the PHAST 2.0 Potential, Results for Noble Gases , Journal of Chemical Theory and Computation (2025)
• The PHAST 2.0 Force Field for General Small Molecule and Materials Simulations , Journal of Chemical Theory and Computation (2025)
• PHAHST Potential: Modeling Sorption in a Dispersion-Dominated Environment , Journal of Chemical Theory and Computation (2024)
• Trailblazing Kr/Xe Separation: The Birth of the First Kr-Selective Material , ACS Applied Materials & Interfaces (2024)
• Turning Normal to Abnormal: Reversing CO2/C2‐Hydrocarbon Selectivity in HKUST‐1 , Advanced Functional Materials (2024)
• Tuning the Selectivity between C2H2 and CO2 in Molecular Porous Materials , Langmuir (2021)
• Next-Generation Accurate, Transferable, and Polarizable Potentials for Material Simulations , Journal of Chemical Theory and Computation (2020)
• MPMC and MCMD: Free High‐Performance Simulation Software for Atomistic Systems , Advanced Theory and Simulations (2019)