conversionThe conversion of energy from one form to another is governed by key optical. electronic, and mechanical behaviors.  Our aim is to understand these properties in order to design new materials with greater efficiencies and lower costs.


storageOur energy storage work focuses on the thermodynamic tunability of materials for chemical hydrogen storage as well as new materials for converting sunlight directly into stored heat in the form of chemical bonds.


synthesisKnowing how to make a new material is one of the biggest challenges in material design.  We tackle this challenge using a range of simulation approaches, from atomic-scale molecular dynamics to mesoscale Monte Carlo and phase field methods.


surfacesSurface phenomena are of paramount importance for numerous applications. We compute a range of surface properties, from energetic stabilities to complex chemical reactions, induced surface stress, and interfacial effects. 


thermalThermal energy transport, exchange, and dissipation is computed in nanostructured materials, across interfaces, and in a range of bulk systems. Our primary applications include novel sensing approaches and energy.


toolsWhen new or improved algorithms are required in order to tackle the materials science challenge at hand, we develop algorithms related to a range of methods, as well as computational tools for education.
The Grossman Group

Welcome to the Grossman Group in the Department of Materials Science & Engineering at the Massachusetts Institute of Technology!

Our focus is on the application and development of cutting-edge experimental and simulation tools to understand, predict, and design novel materials with applications in energy conversion, energy storage, thermal transport, water technology, surface phenomena, and synthesis. 

Most Recent Publications


Direct correlation between aromatization of carbon-rich organic matter and its visible absorption edge.

Nicola Ferralis, Yun Liu, Kyle D. Bake, Andrew E. Pomerantz, Jeffrey C. Grossman 

Carbon, DOI: 10.1016/j.carbon.2015.02.075 (2015)


Nanoporous Graphene as a Reverse Osmosis Membrane: Insights from Theory and Simulation.

David Cohen-Tanugi and Jeffrey C. Grossman.

Desalination, DOI: 10.1016/j.desal.2014.12.046 (2015)


Predicting Electronic Structure in Tricalcium Silicate Phases using Impurities from First Principles.

Kayahan Saritas, Can Ataca and Jeffrey C. Grossman.

The Journal of Physical Chemistry C, DOI: 10.1021/jp510597e (2015)


Heat Conduction in Nanostructured Materials Predicted by Phonon Bulk Mean Free Path Distribution.

Giuseppe Romano and Jeffrey C. Grossman.

Journal of Heat Transfer, DOI: 10.1115/1.4029775 (2015)


Latest News

Open Positions

Interested in joining our group?  Please contact Professor Grossman directly.