Kulik Research Group

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 !

We introduce pyEF, a software package for computing molecular electric fields, electrostatic interaction energies, and electrostatic potentials from quantum mechanical (QM) atom-centered multipole expansions with atom-wise decomposable contributions. We demonstrate the computational efficiency and accuracy of this QM-derived electric field evaluation tool through several tests. To assess the infl…

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…

A noncanonical radical oxygenase mechanism enables the biosynthesis of widespread cardenolide toxins in plants Publication Sci. Adv., in press

Congratulations to Melissa Manetsch on the acceptance of her manuscript describing the pyEF software package for electric field analysis in JCTC! Read more about it here !

What makes a suitable metal-organic framework linker? Discovery from a general chemical database

Congratulations to Fangzi Liu on the acceptance of his manuscript on confinement catalysis in Chem! Reac more about it here!

Biological systems utilize continuous energy inputs, such as light or chemical fuels, to sustain non-equilibrium states essential for life. In contrast, synthetic systems typically dissipate energy toward equilibrium, revealing a fundamental thermodynamic disparity compared to biological systems. Here, we demonstrate that mechanical force, delivered via ball-milling, serves as a unique energy sou…

Engineering in-plane anisotropy in 2D materials via surface-bound ligands

Husain receives GRC Poster Award Congratulations to Husain Adamji for winning a poster prize at the AI for Materials, Energy, and Chemical Sciences (AIMECS) GRC meeting! Congratulations to Husain Adamji for winning a poster prize at the AI for Materials, Energy, and Chemical Sciences (AIMECS) GRC meeting!

Artificial intelligence (AI) is poised to transform heterogeneous catalysis, opening avenues for catalytic materials discovery. By uncovering intricate patterns in high-dimensional data, AI has been reshaping our pursuit of sustainable catalytic processes across the energy, environmental and chemical sectors. This promise, however, hinges on overcoming fundamental barriers, including limitations …