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Predicting Isomer and Spin-state Properties of Four-coordinate Transition Metal Complexes with Crystal Field Features
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
We present the Boston Open-Shell Transition Metal Complex (BOS-TMC) dataset, a set of density functional theory (DFT) properties for …
arXiv
The BOS-Lig Dataset: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands
Understanding ligand properties is essential for computational high-throughput screening of transition metal complexes. However, ligand …
arXiv
A previously unappreciated class of metal-dependent bile salt hydrolases from the human gut microbiome
Bile salt hydrolases (BSHs) are gut microbial enzymes that catalyze the deconjugation of glycine-or taurine-conjugated bile acids …
bioRxiv
Exploring Chemical Space for Iridium(III) Complexes: a Direct-to-Biology (D2B) Approach to Identifying Anticancer and Antibacterial Agents
High-Throughput Discovery of Conformation-Switching Mechanophores with Novel Response and Enhanced Reactivity
Mechanophores offer unique opportunities in chemistry and material science, yet current mechanophores are often limited by low …
ChemRxiv
What makes a suitable metal-organic framework linker? Discovery from a general chemical database
ChemRxiv
Engineering in-plane anisotropy in 2D materials via surface-bound ligands
arXiv
Breaking the Conversion-Selectivity Constraint in Methane Oxidation through Product Stability Control
Beyond the Training Domain: Robust Generative Transition State Models for Unseen Chemistry
arXiv