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
Materials Hackathon

At the MRS Fall Meeting 2016, David Strubbe won first prize in the Materials Hackathon for creating Firmi, a utility to prepare a calculated Fermi surface for 3D printing.


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


Solid-State Solar Thermal Fuels for Heat Release Applications

David Zhitomirsky, Eugene Cho, Jeffrey Grossman

Advanced Energy Materials, DOI: 10.1002/aenm.201502006 (2015)


Unintended consequences: Why carbonation can dominate in microscale hydration of calcium silicates

Nicola Ferralis, Deepak Jagannathan, Jeffrey C. Grossman, Krystyn J. Van Vliet

Journal of Materials Research 30 (2015), 2425


Functionalized Graphene Superlattice as a Single-sheet Solar Cell.

Huashan Li, David A. Strubbe and Jeffrey C. Grossman.

Advanced Functional Materials, DOI: 10.1002/adfm.201501906 (2015)


Identifying and Eliminating Emissive Sub-bandgap States in Thin Films of PbS Nanocrystals.

Gye Weon Hwang, Donghun Kim, Jose M. Cordero, Chia-Hao M. Chuang, Jeffrey C. Grossman and Moungi G. Bawendi.

Advanced Materials, DOI: 10.1002/adma.201501156 (2015)


Insight on Tricalcium Silicate Hydration and Dissolution from Molecular Simulations.

Hegoi Manzano, Engin Durgun, Inigo Lopez-Arbeloa and Jeffrey C. Grossman.

Applied Materials and Interfaces, DOI: 10.1021/acsami.5b02505 (2015)


Controlled Formation of Closed-edge Nanopores in Graphene.

Kuang He, Alex W. Robertson, Chuncheng Gong, Christopher S. Allen, Qiang Xu, Henny Zandbergen, Jeffrey C. Grossman, Angus I. Kirkland and Jamie H. Warner.

Nanoscale, 7. 11602 (2015)


Latest News

Open Positions

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