Kulik Research Group

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

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!

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

Transparent Reporting for Agentic Catalysis Enabled by Artificial Intelligence (TRACE-AI): Community Guidelines and A Publication Checklist

We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for 159k experimentally characterized mononuclear transition metal complexes (TMCs) in multiple spin states with a range of formal charges derived from the Cambridge Structural Database (CSD). To curate this set, we carried out an iterative procedure to confidently assi…

Understanding ligand properties is essential for computational high-throughput screening of transition metal complexes. However, ligand properties such as net charge and other information such as their application area are often absent or inconsistently recorded in crystallographic datasets. Here, we construct a ligand dataset from 126,985 mononuclear transition metal complexes curated from the C…

Bile salt hydrolases (BSHs) are gut microbial enzymes that catalyze the deconjugation of glycine-or taurine-conjugated bile acids (BAs), a key step in shaping the BA pool in the human gastrointestinal tract and modulating host-gut microbiome interactions.1–3 All known BSHs are members of the N-terminal nucleophile (Ntn) hydrolase superfamily and share a conserved architecture and mechanism involv…

Exploring Chemical Space for Iridium(III) Complexes: a Direct-to-Biology (D2B) Approach to Identifying Anticancer and Antibacterial Agents

Deep Principle, a startup founded by Kulik group alumni Chenru Duan and Haojun Jia, has named Prof. Kulik Chief Scientist! Read more about it here !

Congratulations to David, Weiliang, and the rest of the team on the acceptance of their manuscript describing QuantumPDB in JCIM! Read more about it here !

Heather joined the Latent Space podcast for a discussion ‘Why There Is No “AlphaFold for Materials” — AI for Materials Discovery’ ! Check it out here !