Neurock Research Group

The Neurock research group focuses on the development and application of computational tools to simulate heterogeneous catalytic systems important in the sustainable production of fuels, chemicals, and materials. We use a combination of first-principle methods and molecular simulations to understand, design, and control the atomic scale catalyst features and the reaction environment that govern molecular transformations for a wide range of applications.                                                                                             


Our areas of research include:

1. Biomass and Plastics Pyrolysis

2. Electrocatalysis

3. Metal and Metal Oxide Catalysts

4. Nanoporous Catalysts

5. Solvent Effects



Image References:

(1) Mellmer, M. A.; Sanpitakseree, C.; Demir, B.; Ma, K.; Elliott, W. A.; Bai, P.; Johnson, R. L.; Walker, T. W.; Shanks, B. H.; Rioux, R. M.; Neurock, M.; Dumesic, J. A. Nat. Commun. 2019, 10 (1), 1132.

(2) Maliekkal, V.; Maduskar, S.; Saxon, D. J.; Nasiri, M.; Reineke, T. M.; Neurock, M.; Dauenhauer, P. ACS Catal. 2019, 9 (3), 1943–1955.

(3) Peters, B. K.; Rodriguez, K. X.; Reisberg, S. H.; Beil, S. B.; Hickey, D. P.; Kawamata, Y.; Collins, M.; Starr, J.; Chen, L.; Udyavara, S.; Klunder, K.; Gorey, T. J.; Anderson, S. L.; Neurock, M.; Minteer, S. D.; Baran, P. S. Science (80-. ). 2019, 363 (6429), 838 LP – 845.


Dr. Ashwin Chemburkar defends his PhD

Congratulations Dr. Ashwin Chemburkar on defending! Good luck at your new position as a Research Engineer at Cargill. You will be very much missed, but luckily not so far.

Ashwin Chemburkar receives NAM Kokes Award

Congratulations Ashwin on receiving the Kokes Award which will cover expenses for travel and conference registration at the 2019 NAM Meeting. Have fun in Chicago Ashwin!

Farewell to Peng Bai as he moves to UMass Amherst as an Assistant Professor

Goodbye Peng, and we wish you all the best in your upcoming position as Assistant Professor at the University of Massachusetts - Amherst! Please visit often!

Erin Fitzharris defends her PhD

Congratulations Dr. Erin Fitzharris on defending! We wish you all the best in your future endeavors!