Members

hjkulik @ mit.edu
(PDF icon
C.V.)
Heather Kulik
Associate Professor, joined 2013
Heather J. Kulik is an Associate Professor in Chemical Engineering at MIT. She received her B.E. in Chemical Engineering from Cooper Union in 2004 and her Ph.D. in Materials Science and Engineering from MIT in 2009. She completed postdocs at Lawrence Livermore (2010) and Stanford (2010−2013), prior to returning to MIT as a faculty member in 2013 and receiving tenure in 2021. Her work 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), AAAS Marion Milligan Mason Award (2019-2020), NSF CAREER Award (2019), the Industrial & Engineering Chemistry Research “Class of Influential Researchers”, the ACS COMP Division OpenEye Award for Outstanding Junior Faculty in Computational Chemistry, the JPCB Lectureship (ACS PHYS), the DARPA Director's Fellowship (2020), MSDE Outstanding Early-Career Paper Award (2021), and a Sloan Fellowship (2021).
isuru @ MIT.edu
(PDF icon
C.V.)
Isuru Ariyarathna
Postdoctoral Scholar, joined 2021
Isuru Joined the group in June 2021 as a postdoctoral associate. He completed his PhD at Auburn University with Prof. Evangelos Miliordos. His PhD focused on high-level ab initio calculations of molecules to understand their chemical and physical properties. In Kulik group he carryout multireference wavefunction theory studies and machine learning as part of the CESMIX PSAAP-3 center.
yscho @ MIT.edu
(PDF icon
C.V.)
Yeongsu Cho
Postdoctoral Scholar, joined 2021
Yeongsu joined the group as a postdoc in October 2021. She received her Ph.D. at Columbia University with Prof. Timothy Berkelbach. Her PhD focused on developing semiempirical methods for excited states of nanomaterials. In the Kulik group, she is working on machine-learning-guided adaptive methods for multi-resolution materials modeling.
yaelc @ MIT.edu
Yael Cytter
Postdoctoral Scholar, joined 2020
Yael joined the group as a postdoc in February 2020. She received her Ph.D. at Hebrew University of Jerusalem with Prof. Roi Baer. Her dissertation was focused on a stochastic approach to thermal density functional theory within the warm dense matter regime. In the Kulik group, she is working on the interface of electronic structure method development with machine learning methods.
iliak @ MIT.edu
Ilia Kevlishvili
Postdoctoral Scholar, joined 2021
Ilia Joined the group as a postdoctoral associate in August 2021. He received his PhD at the University of Pittsburgh with Professor Peng Liu. His PhD focused on carrying out density functional theory calculations to study transition metal catalyzed reaction mechanisms and design novel catalysts. In the Kulik group, he is working on data-driven discovery of novel mechanophores as part of the MONET center.
mliu19 @ MIT.edu
(PDF icon
C.V.)
Mingjie Liu
Postdoctoral Scholar, joined 2020
Mingjie is a postdoc starting March 1st, 2020. She got her PhD from Rice University with Prof. Boris Yakobson. Before she joins Kulik's group, she worked as a research associate in the Center for Functional Nanomaterials at Brookhaven National Laboratory. Her research interests include low-dimensional materials, single-atom catalysts design and machine learning.
rameyer @ MIT.edu
Ralf Meyer
Postdoctoral Scholar, joined 2021
Ralf joined the group as a postdoctoral associate in November 2021. He received his Ph.D. from Graz University of Technology in Austria with Prof. Andreas Hauser. His Ph.D. focused on machine learning based local structure search. In the Kulik group, he is working on automated geometry optimization of transition metal complexes, the development of force fields and DFT corrections, and the data-driven discovery of novel mechnophores.
anazemi AT mit DOT edu
(PDF icon
C.V.)
Azadeh Nazemi
Postdoctoral Scholar, joined 2020
Azadeh completed her Ph.D. in the Cundari group at the University of North Texas in 2020. During her Ph.D she engaged in projects in two different areas. One in the field of drug discovery and ligand-protein interactions in collaboration with Reata Pharmaceuticals. The second is modeling of transition metal-based catalysts for the activation of small molecules including light alkanes. Her focus in the Kulik group is on the design of biomimetic catalysts for energy conversion applications.
shuweny @ MIT.edu
(PDF icon
C.V.)
Shuwen Yue
Postdoctoral Scholar, joined 2021
Shuwen joined the group as a postdoc in October 2021. She received her Ph.D. from Princeton University with Prof. Thanos Panagiotopoulos. Her Ph.D. work focused on the prediction of thermodynamic and transport properties of aqueous electrolyte solutions. In the Kulik group, she studies water and electrolyte solutions in confinement as part of the CENT EFRC.
hadamji @ mit.edu
Husain Adamji
Graduate Student, joined 2020
Husain grew up in Dar es Salaam, Tanzania. He received a B.S. in Chemical Engineering from Tufts University in May 2020. As an undergraduate, Husain performed research in Professor Prashant Deshlahra’s group where he studied structure-property relations in next-generation Group III-V semiconductors like GaAsBi using Density Functional Theory (DFT). Following this project, Husain also worked with Professor Deshlahra on the selective oxidative dehydrogenation of propane using nitric oxide as a homogeneous gas-phase catalyst. Husain joined the Kulik group in November 2020 as a Chemical Engineering PhD student and is co-advised by Professor Yuriy Roman. His research focuses on novel inorganic porous catalyst design inspired by biological enzymes.
narunach [at] mit [dot] edu
Naveen Arunachalam
Graduate Student, joined 2018
Naveen joined the Kulik group in December 2018 as a PhD student in Chemical Engineering. He received his B.S. in Chemical Engineering from Caltech in Spring 2018. At Caltech, he worked with Prof. Thomas Miller on ion diffusion in polymers and with Prof. William Goddard on olfactory protein structure determination. Currently, Naveen’s research is focused on using machine learning and experimental databases to inform inorganic catalyst discovery. Naveen holds an NSF Graduate Research Fellowship.
dbkchu AT mit.edu
Daniel B.K. Chu
Graduate Student, joined 2019
Daniel joined the group in December 2019 as a Ph.D. student in chemical engineering. His research will focus on density-based approaches to improving approximate DFT.
crduan at MIT dot edu
(PDF icon
C.V.)
Chenru Duan
Graduate Student, joined 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. He is now focusing on inorganic catalysts design with machine learning techniques. Assuming one can build a good surrogate model with thousands of training data (proved to be true by works in our and other groups), he focuses on faster and more accurate data generation with first-principles method by building an automated and multi-fidelity job control system. Back in his undergraduate study, he worked on the dynamics of open quantum systems, heat transport and quantum phase transition of model systems.
x_huang @ MIT.edu
Xiao Huang
Graduate Student, joined 2021
Xiao joined MIT in 2021 and will work on polymer upcycling catalyst design in the Kulik group.
haojun@mit.edu
(PDF icon
C.V.)
Haojun Jia
Graduate Student, joined 2019
Haojun joined the Kulik group in November 2019 as a Ph.D. student in Physical Chemistry. He obtained his B.S. in Physics from Jilin University and National Research Tomsk Polytechnic University (dual bachelors in both China and Russia) in 2019. Looking back to his undergraduate research, he worked on designing 2D piezoelectric materials, phase transition sequence under high pressure, surface science and gas phase chemistry. He is now working on spin-state dependent properties of single atom catalysts.
kastner at mit dot edu
(PDF icon
C.V.)
David Kastner
Graduate Student, joined 2021
David is a graduate student in bioengineering jointly advised in the Kulik and Tidor labs. He graduated from Brigham Young University with a B.S. in biophysics and worked in an organic chemistry lab under the supervision of Dr. Steven Castle studying non-standard amino acids. David completed separate internships with Dr. Haribabu Arthanari at Dana-Farber on NMR and protein composition, and Dr. Nico Tjandra at the NIH studying protein-peptide interactions. After completing his bachelors, David worked as a cancer biologist at the Huntsman Cancer Institute studying network motifs in small-cell lung cancer with Dr. Trudy Oliver. His current research at MIT will focus on better understanding high-valent iron enzymes. David is an NSF fellow.
allikeys @ MIT.edu
Alli Keys
Graduate Student, joined 2021
Alli graduated from Stanford University with a B.S. in Chemistry in 2019 where she worked with Polly Fordyce and studied transcription factor binding in yeast. Next she obtained an M.S. in Computer Science from Stanford in 2020 where she worked with Russ Altman to perform protein binding affinity prediction. She is now a Ph.D. student in the CSB program and is jointly advised in the Kiessling and Kulik labs. Currently, she is modeling the energetics of aromatic protein residue interactions with carbohydrates.
nandy AT mit DOT edu
Aditya Nandy
Graduate Student, joined 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. Aditya holds an NSF Graduate Research Fellowship.
gterrone at MIT dot edu
Gianmarco Terrones
Graduate Student, joined 2020
Gianmarco joined the Kulik group in December 2020 as a PhD student in Chemical Engineering. He received his B.S. in Chemical Engineering from Caltech in June 2020. At Caltech, he worked in the Lewis group on bubble positioning in devices for solar fuel production and in the Callies group on a parallelized model for ocean dynamics. In the Kulik group, Gianmarco’s research concerns multi-objective earth abundant materials design.
vyshnavi @ MIT.edu
Vyshnavi Vennelakanti
Graduate Student, joined 2018
Vyshnavi has obtained the Master of Science degree in Chemistry from National Institute of Science Education and Research (NISER), Bhubaneswar, India, in June 2018. During her time at NISER, she worked in the field of NMR Method Development under the guidance of Prof. Arindam Ghosh on the project "Recovery of Signals Close to Solvent Resonance in Aqueous Solutions of Biomolecules" . Vyshnavi is currently pursuing her Ph.D. in the Department of Chemistry at MIT. Vyshnavi joined the Kulik group in November 2018 and her research focus in the group is to understand how non covalent interactions mediate reaction selectivity in metalloenzymes by studying these systems with electronic structure methods.
fe2o3 @ MIT.edu
Freya Edholm
Undergraduate Student, joined 2021
Freya is a UROP in the Kulik group working on extending molSimplify to protein modeling.

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: