Publications

Peer-reviewed publications in soft matter physics, molecular simulation, and computational chemistry.

Descriptor-Based Pre-Training Improves Reaction Property Prediction

ChemRxiv (preprint) | 2026 AI/MLCheminformatics

Introduces CheMeleon-Rxn, a pre-trained foundation model for reaction property prediction. Pre-training a reaction graph neural network on ~2 million reactions via descriptor regression, then fine-tuning on small labeled datasets, gives best-or-tied-best performance on seven of eight low-data benchmarks spanning activation energies, enthalpies, yields, and rate coefficients.

Authors: Akshat Shirish Zalte, Cheng Fang, Yiting Zheng, Essam Metwally, Alan Cheng, Alec Glisman, Hao-Wei Pang

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CheMeleon-Rxn: pre-training a reaction graph neural network on 2 million reactions via descriptor regression, then fine-tuning for reaction property prediction — CheMeleon-Rxn overview

Binding Modes and Water-Mediation of Polyelectrolyte Adsorption to a Neutral CaCO₃ Surface

Langmuir | 2025 SimulationChemistry

Atomistic simulation of how a common water-treatment polymer adsorbs onto calcite surfaces. Identifies two distinct binding geometries, one through direct contact and one bridged by water molecules, and maps how each depends on chain length and calcium concentration.

Authors: Alec Glisman, Sriteja Mantha, Decai Yu, Eric Wasserman, Scott Backer, Larisa Reyes, Zhen-Gang Wang

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Poly(acrylic acid) chain adsorbing to a CaCO₃ surface with direct and water-mediated binding geometries — Surface binding modes

Multi-valent Ion Mediated Polyelectrolyte Association and Structure

Macromolecules | 2024 SimulationAI/MLDeep Learning

Multiscale simulation of how calcium ions bridge charged polymer chains and drive them to aggregate. Maps a concentration-dependent phase diagram connecting ion-level binding events to bulk precipitation.

Authors: Alec Glisman, Sriteja Mantha, Decai Yu, Eric Wasserman, Scott Backer, Zhen-Gang Wang

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Ca²⁺ ion bridges between poly(acrylic acid) chains driving chain association and precipitation — Ca²⁺-mediated chain association

Adsorption Isotherm and Mechanism of Ca²⁺ Binding to Polyelectrolyte

Langmuir | 2024 SimulationChemistry

Computes calcium binding curves for poly(acrylic acid) using enhanced-sampling molecular dynamics. Identifies the dominant binding geometries and their free-energy barriers, explaining how charged polymers capture calcium in water treatment.

Authors: Alec Glisman, Sriteja Mantha, Decai Yu, Eric Wasserman, Scott Backer, Zhen-Gang Wang

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Ca²⁺ adsorption isotherm and binding free-energy landscape on poly(acrylic acid) — Ca²⁺ adsorption isotherm

Swimming in Potential Flow

JFM Rapids | 2022 PhysicsSimulationFluid Dynamics

A deformable body self-propels in potential flow by changing shape in ways that alter its added mass. The high-Reynolds-number propulsion mechanism is structurally identical to swimming at low Reynolds number, with added mass replacing the viscous resistance tensor.

Authors: Alec Glisman, John F. Brady

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Schematic of N connected spherical particles forming a deformable swimmer body — Deformable body model

Geometry and Dynamics of Lipid Membranes: The Scriven-Love Number

Physical Review E | 2020 PhysicsTheory

Continuum theory of lipid membrane dynamics across planar, spherical, and cylindrical geometries. Introduces the Scriven-Love number, a dimensionless ratio of in-plane viscous stress to elastic bending force. This ratio is non-negligible across a broad range of biological membrane processes.

Authors: Amaresh Sahu, Alec Glisman, Joël Tchoufag, Kranthi K. Mandadapu

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Schematic showing surface tension and viscous forces acting on a perturbed lipid membrane — Surface tension vs. viscous forces

Alec Glisman, Ph.D.