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Heather Kulik
Assistant Professor since 2013
Professor Heather J. Kulik is an Assistant Professor in the Department of Chemical Engineering at MIT. She received her B.E. in Chemical Engineering from the Cooper Union for the Advancement of Science and Art in 2004 and her Ph.D. from the Department of Materials Science and Engineering at MIT in the group of Nicola Marzari in 2009. She then completed postdoctoral training in the group of Felice Lightstone at Lawrence Livermore National Lab (2010) and Todd J. Martı́nez at Stanford University (2010−2013), prior to joining MIT as a faculty member in November 2013. Her research has been recognized by a Burroughs Wellcome Fund Career Award at the Scientific Interface (2012-2017), Office of Naval Research Young Investigator Award (2018), DARPA Young Faculty Award (2018), the 2017 Industrial & Engineering Chemistry Research “Class of Influential Researchers” award, and the ACS COMP Division OpenEye Award for Outstanding Junior Faculty in Computational Chemistry.
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Sule Atahan-Evrenk
Visiting Professor since 2018
Sule is visiting us from TOBB University of Economics and Technology, Ankara, Turkey where she is an Assistant Professor. She received her B.Sc. degree in Chemistry from Bilkent University in 1998 and her Ph.D. in 2006 from the Department of Chemistry at University of Maryland College Park in the group of Millard H. Alexander. From 2006 to December 2013 she worked as a Postdoctoral Researcher in the group of Alan Aspuru-Guzik at Harvard University. She is interested in charge and energy transfer processes in organic semiconductor materials as well as data-driven approaches for materials modeling.
fangliu @ mit . edu
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Fang Liu
Postdoctoral Scholar since 2017
Fang Liu joined the group in October 2017 as a postdoctoral scholar. She received her B.S. in Chemical Physics from University of Science and Technology of China (USTC) in 2011. Fang earned her Ph.D. in Chemistry from Stanford University in 2017 under the guidance of Prof. Todd Martinez. Her dissertation was focused on quantum chemistry of solvated molecules and electronic excited states on Graphical Processing Units (GPUs). In the Kulik group, her research focuses on understanding and controlling density errors in DFT for applications on transition metal systems.
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Zhongyue Yang
Postdoctoral Scholar since 2018
Zhongyue Yang joined the group in January 2018 as a postdoctoral associate. He received his B.S. in Chemistry from Nankai University in China in 2013. Zhongyue received his Ph.D. in Chemistry at UCLA in December 2017 under the supervision of Prof. Kendall N. Houk. His dissertation title was Time-resolved Mechanisms of Organic Reactions: Methodology and Applications. In the Kulik group, he will focus on the modeling of enzymatic reactions with GPU-acceleration and machine learning.
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Jing Yang
Postdoctoral Scholar since 2018
Jing joined the group in June 2018 following a Ph.D. from U. Penn. under the supervision of Andrew M. Rappe. Jing will be working on merging multiscale simulation with machine learning.
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Nick (Tzuhsiung) Yang
Postdoctoral Scholar since 2018
Nick joined the Kulik group in June 2018 following a Ph.D. from U. Wisconsin Madison in the group of John Berry.
akash9 at MIT dot EDU
Akash Bajaj
Graduate Student since 2016
Akash is from Kanpur, India, and he completed his Bachelors in Materials Science and Engineering from IIT-Kanpur in Spring 2016. At IIT-Kanpur, Akash worked with Prof. Somnath Bhowmick, majorly, on utilizing genetic algorithms for predicting novel two-dimensional polymorphs of Phosphorene and Arsenene. Akash is currently pursuing a Ph.D. in Materials Science & Engineering at MIT. Akash joined the Kulik group in Fall 2016. Currently, Akash's research is focused upon developing techniques to overcome both, delocalization error and static correlation error, in exchange correlation approximations in DFT.
crduan at MIT dot edu
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Chenru Duan
Graduate Student since 2017
Chenru joined the Kulik group in November 2017 as a PhD student in Chemistry. He received his B.S. in the Physics Department, Zhejiang University, China in fall 2017. As an undergraduate student in Zhejiang University, he worked on the quantum dynamics, heat transport and quantum phase transition of model systems.
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Jon Paul (JP) Janet
Graduate Student since 2015
J.P. studies strategies for computational materials design. J.P. completed his bachelor’s degree in chemical engineering at the University of Cape Town (2012) and holds joint master’s degrees in applied mathematics/scientific computing from KTH Stockholm (2015) and TU Berlin (2015). J.P. is a PhD student in the computational science and engineering program and the Chemical Engineering Department at MIT.
rimsha at MIT dot EDU
Rimsha Mehmood
Graduate Student since 2016
Rimsha graduated from the School of Science and Engineering, LUMS, Pakistan with a B.S in Chemistry. During her undergraduate degree, she worked under the supervision of Prof.Irshad Hussain on the production of functionalized Manganese Oxide nanoparticles for bacteria detection in drinking water. After graduation from LUMS, Rimsha joined MIT as a Chemistry graduate student in Fall 2016 and subsequently the Kulik group in Spring 2017. Currently, her research focuses on using computational chemistry tools to explore the role of substrate positioning in the reactivity outcomes of multi-protein biosynthetic assemblies.
nandy AT mit DOT edu
Aditya Nandy
Graduate Student since 2017
Aditya joined the Kulik group in November 2017 as a PhD student in Chemistry. He received his B.S. in Chemical Engineering from U.C. Berkeley in Spring 2017. At Cal, Aditya worked with Prof. Jeffrey A. Reimer, using solid-state NMR and other methods to study diffusion and adsorption of small molecules inside of MOF materials.
helenaqi at MIT dot edu
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Helena Qi
Graduate Student since 2014
Helena joined the group in November 2014 as a PhD student in Chemistry. She received her B.A. in chemistry and physics from Wellesley College in 2014. While at Wellesley, she worked in Professor Mala Radhakrishnan's group studying the effect of macromolecular crowding on protein binding. Her current work at MIT focuses on using first-principles simulation to explain unusual structural features of proteins. Helena holds a DOE Computational Science Graduate Fellowship.
myw at MIT dot edu
Mengyi Wang
Graduate Student since 2018
Mengyi received her B.S. (2015) and M.S (2017) in Materials Science and Engineering from University of California, Los Angeles, where she worked on the computational modeling of glass. She joined the group in January 2018 as a PhD student in Materials Science and Engineering.
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Qing Zhao
Graduate Student since 2014
Qing received her B.S. in Mechanical Engineering from Shanghai Jiaotong University, China and Purdue University in 2012. As an undergraduate at Purdue, she worked on synthesizing quantum dots via wet chemistry methods for thermoelectric applications. Qing earned her M.S. in Mechanical Engineering from MIT in 2014 with a focus on modeling solid contact in internal combustion engine. Currently, Qing is exploring new methods for the predictions of accurate properties in transition metal catalysis and nanostructured materials, including comparing accurate correction of delocalization error in transition metal catalysis and understanding how they change catalytic activities, and investigating how nanostructured materials grow through large-scale electronic structure modeling of > nm-scale materials, and developing new methods to discover amorphous structures.
sgugler AT
Stefan Gugler
Masters Student since 2018
Stefan is a masters student at ETH Zürich who is visiting us from March to September to work on machine learning and enumerating the "small molecule universe" for inorganic chemistry. Stefan worked with Prof. Markus Reiher's Group on Gaussian Process regression models to gain understanding of disperion energies in small organic molecules.
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June Yang
Undergraduate Student since 2018
June Yang is a Course X UROP MIT '20 working on the design of new redox couples with molSimplify starting IAP 2018.
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Sean Lin
Visiting Student since 2018
Sean is a rising senior at Troy HS. He is working in the Kulik group this summer in the inorganic discovery subgroup for his Troy Tech internship.

About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: