Presentation at the 2024 American Conference on Theoretical Chemistry;
this work was published in Journal of Physical Chemistry A

Class of 2004 Chemical Engineering Majors

Our research group studies inorganic nanoparticles and materials, chemistry at interfaces, atmospheric chemistry, and biophysics.

We use computational and theoretical methods to study systems at the molecular level and provide useful connections between theory and experiment. We have an underlying theme in our group of tackling problems that have a connection to environmental issues.

Many of our computational projects include the use and development of novel Metropolis-Hastings Monte Carlo methods, the development and testing of accurate models for intermolecular forces, and the use of ab initio and density functional theory calculations for structural and spectral prediction. We use high-performance quantum chemistry software and algorithms, and develop open source software (TransRot) for global optimizations of heterogeneous nanoparticles. We also publish software for the inclusion of quantum effects in thermochemistry within the high-temperature combustion regime, even up to solar temperatures, using Feynman path integrals. We have also done some work on applications of machine learning to problems in structural molecular biophysics and polymorphism in solid materials (see “Research Collaborations” below).

Current research includes the study of the earliest stages of nucleation and concomitant proton transfer phenomena within ammonium halide and ammonium nitrate nanoparticles. The resulting insights are useful in the study of atmospheric reactions in polluted inland and coastal environments, as well as towards a better understanding of intermolecular forces and the fundamental nature of the hydrogen bond. We also study other kinds of aggregation phenomena. One recent study included DFT calculations of the solvent effect on electrode surface chemistry, include the surface aggregation of polysulfides, within sodium sulfide cells.

Our group has also worked on problems in phase-space transport theory and nonlinear dynamics, reaction rate theory, semiclassical molecular dynamics, simulations of order-disorder phase transitions, predictions of reactivity trends in substituted bicyclic thioacetals, conformational dynamics of neurotransmitters, structural characterization of chemically-induced DNA damage by environmental mutagens, bonding analysis of organometallic systems with catalytic potential, and conformational property predictions of coordination complexes of zinc and rhenium.

Collaborations

I have worked with the Tuckerman group at New York University on the use of machine learning methods to help analyze and inerpret the vast amounts of information produced by molecular dynamics simulations of biomolecules and polymorphic materials. Other research collaborations during my faculty career have included projects and/or publications with David Freeman (Rhode Island), Song Ling (UCSF), Mark Johnson (Yale), and Donald Truhlar (Minnesota).

As an undergraduate at Florida State, I worked as a reserch assistant in the laboratories of Robley Light, Delos F. DeTar, and Jack Saltiel. My doctoral work included close collaborations with Manish Mehta (Oberlin) and C.C. Marston (Penn State). Postdoctoral collaborators in the Truhlar group included published work and presentations with Gregory Tawa (NIH), Yi-Ping Liu, Qi Zhang, and Steve Mielke.

I'm on LinkedIn, and you can also follow my research discussions on ResearchGate. Here's a citation index of our publications on Google Scholar.

Teaching and mentorship

I enjoy teaching undergraduate and graduate-level courses in general, physical, inorganic, and theoretical chemistry, especially quantum mechanics, statistical mechanics, and chemical thermodynamics.

I also direct undergraduate and graduate engineering students in independent research, including direction of master's thesis research. To date, I've formally advised more than 70 undergraduate students and 11 graduate students on research projects, and mentored more than 50 high school students in research as well.

For many years I have been involved in using the internet to enhance connections between computational chemists around the world. This has most recently included helping to organize the annual Virtual Winter School on Computational Chemistry, which provides online workshops and lectures which are completely open and free to everyone, all around the world.

In January 2025, I was honored by the New York section of the American Chemical Society with its 2024 Outstanding Four-Year Undergraduate College and University Faculty Teaching Award.

THE ALBERT NERKEN SCHOOL OF ENGINEERING