Kulik Research Group

Robust electrochemical modulation and environmental stability remain difficult to co-optimize with performance in organic semiconductors. Using a poly (propylenedioxythiophene) (ProDOT)-based polymer as an amorphous model conductor, we show that carbene-enabled and selective formation of covalent linkages between side-chains enhances thermo-chemical robustness while optimizing device performance.…

Quantum mechanical (QM) cluster models provide an effective framework for mechanistic studies of enzymatic reactions but remain computationally demanding. Neural network potentials (NNPs) offer a promising route to reduce this cost, but enzymes present challenges beyond small molecules, including large system sizes, implicit-solvent environments, substantial polarization, and charge transfer. Her…

Advances in deep learning architectures and representations have enabled ML-driven chemical property prediction, but state-of-the-art (SOTA) models have remained largely confined to independent codebases and lack support for diverse chemical species. This work introduces ElemeNet, a unified, general-purpose software package for molecular machine learning. The ElemeNet software package enables the…

Congratulations to Gigi Wang, Roland St. Michel, Panos Papageorgiou, and Heecheol Jang for receiving fellowships supporting their work in the group! Gigi receieved a Samsung fellowship. Roland received a Fraser fellowship. Panos received an Athans fellowship. Heecheol recieved a ChemE MathWorks fellowship.

A week of defenses has resulted in three new PhDs from the group! Dr. Changhwan Oh will start as a postdoctoral associate at UCLA in the fall. Dr. Husain Adamji will be starting as an ML engineer at Radical AI. Dr. Xiao Huang will be starting as a consultant at McKinsey & Associates

Congratulations to Shuwen (PD ‘23) and Changhwan (PhD ‘26) on the publication of their collaborative work on conductive polymers with the Gumyusenge Lab in ACS AMI! Read more about it here !

Strong pore hydrophilicity and low confinement drive water permeability inside cage-like metal-organic frameworks

Welcome to our newest visitors - Taekgi Lee visiting us from Busan National University, Kimberley Sun from Lawrenceville High school, Sebastian Pujet returning from Wash U for another summer, Joel Pang from Caltech, Ndeye Mbodj from Hunter College, and Amelia England from GaTech! In addition, we are joined this summer by local students Emma Tao, Zheming Zhang, Ryan Jang, and Brian Ma.

Congratulations to Heecheol on his contribution to the latest MONET collaboration on incorporating mechanophores to improve the properties of polymers in Nature! Read more about it here and at MIT News !

Congratulations to Elizabeth Sebastian on receiving a Henry C. (1926) and Frances Keany Rickard Fund Fellowship from the MIT Office of Graduate Education!

A Second-Sphere Threonine Residue Directs Iron-oxygen Species in a Fe(II)/α-Ketoglutarate-Dependent Isonitrile Synthase

Mechanophores offer unique opportunities in chemistry and material science, yet current mechanophores are often limited by low reactivity, irreversible transformation, or poor thermal stability. Here, we report the computational discovery of a new class of Cu 2+ complex mechanophores comprising two tridentate scorpionate ligands that reversibly switch from octahedral to square-planar coordination…

Publication Nat. Comput. Sci., in press

Programming Polymer Network Topology via Homochiral Self-Sorting

Congratulations to Xiao on the acceptance of his manuscript describing the computational discovery of transition metal mechanophores! Read more about it here !

The direct air capture (DAC) of carbon dioxide from the atmosphere requires sorbents that combine strong adsorption at dilute CO2 conditions with resistance to competitive H2O adsorption and robust structural stability. In this work, we present a stability-aware, multiobjective computational framework that integrates machine learning (ML) and evolutionary algorithm (NSGA-III) optimization to iden…

Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet, many existing approaches overlook essential chemical constraints such as oxidation state balance, which can lead to chemically invalid structures. Here we introduce CrysVCD (Crystal generator with Valence-Constrained Design), a modular framework that integrates chemical rules directly into the…

Endergonic mechanoradical-driven C(sp³)-C(sp²) coupling with unactivated arenes Publication Nat. Synth., in press

Predicting Isomer and Spin-state Properties of Four-coordinate Transition Metal Complexes with Crystal Field Features

Mechanophore cross-linking enhances ballistic energy dissipation of polymers