
Prof. Heather J Kulik
Primary DLC
Areas of Interest and Expertise
Heterogeneous Catalysis
Transition Metal Description
Protein Structure-Function Modeling
Biological Catalysis
Research Summary
The Kulik group is focused on developing and applying accurate and efficient quantum mechanical methods to understand and design heterogeneous, molecular, and biological catalysts. A firm understanding of the fundamentals of catalysis is critical for tackling human health challenges and managing disease as well as addressing modern challenges in energy and efficient use of raw feedstocks. Through studying a wide range of catalysts - from enzymes to surface science -- we aim to elucidate unifying principles that govern catalysis and provide a blueprint for catalyst design.
-
Projects
In Silico Discovery of Metal-Organic Frameworks for Selective Ion Separation
Principal Investigator Heather Kulik
August 19, 2014Department of Chemical EngineeringPositioning and Reactivity in SyrB2
Principal Investigator Heather Kulik
January 17, 2014Department of Chemical EngineeringKulik Group
Principal Investigator Heather Kulik
January 17, 2014Department of Chemical EngineeringQuantum Chemistry for Proteins
Principal Investigator Heather Kulik
January 17, 2014Department of Chemical EngineeringDFT+U(R) for Accurate Energetics
Principal Investigator Heather Kulik
-
Video
Getting from Computer to Real World Materials Faster: Heather J. Kulik
Getting from the Computer to Real World Materials Faster with Machine Learning
Heather J. Kulik
Lammot du Pont Professor of Chemical Engineering, MIT Department of Chemical EngineeringProf. Kulik will describe their efforts to accelerate the discovery of novel transition metal containing materials using machine learning. She will discuss how they have leveraged experimental data sets through both text mining and semantic embedding to uncover relationships between structure and function in molecular catalysts and metal-organic frameworks. Then she will describe how they have leveraged large datasets of synthesized materials to uncover those with novel function in polymer networks. She will describe how they demonstrate the success of their design strategy through macroscopically visible changes in network scale properties.
Understanding Electronic Structure; Making Better Materials
Heather Kulik
Assistant Professor, Chemical Engineering