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Computational Design of N-Heterocyclic Carbene Mechanocatalysts
Mechanochemical activation of catalysts, such as N-heterocyclic carbene (NHC) complexes, can enable precise reaction control, …
PDF DOI ChemRxiv
Computational Design of N-Heterocyclic Carbene Mechanocatalysts
Enhancing materials discovery with valence-constrained design in generative modeling
Diffusion-based deep generative models have emerged as powerful tools for inverse materials design. Yet many existing approaches …
PDF DOI arXiv
Enhancing materials discovery with valence-constrained design in generative modeling
Engineering In-Plane Anisotropy in 2D Materials via Surface-Bound Ligands
2D materials exhibiting in-plane anisotropy enable novel functionality in electronic, optoelectronic, and photonic devices, yet their …
DOI arXiv
Engineering In-Plane Anisotropy in 2D Materials via Surface-Bound Ligands
Exploring Chemical Space for Iridium(III) Complexes: a Direct-to-Biology (D2B) Approach to Identifying Anticancer and Antibacterial Agents
Metal complexes possess tuneable chemical and biological properties that make them promising candidates for anticancer and …
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Exploring Chemical Space for Iridium(III) Complexes: a Direct-to-Biology (D2B) Approach to Identifying Anticancer and Antibacterial Agents
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 7 (BOS-TMC) data set, a set of density functional theory (DFT) properties for …
PDF DOI arXiv
The BOS-TMC Dataset: DFT Properties of 159k Experimentally Characterized Transition Metal Complexes Spanning Multiple Charge and Spin States
Robust generative transition-state models for unseen chemistry
Transition states (TSs) govern the rates and outcomes of chemical reactions, making their accurate prediction a central challenge in …
PDF DOI arXiv
Robust generative transition-state models for unseen chemistry
Programming Polymer Network Topology via Homochiral Self-Sorting
Low Confinement and Strong Pore Hydrophilicity Drive Intrinsic Water Permeability Inside Cage-Like Metal–Organic Frameworks
Metal–organic frameworks (MOFs) with cage-like narrow openings and large internal cavities have shown potential for addressing …
PDF Cite DOI ChemRxiv
Low Confinement and Strong Pore Hydrophilicity Drive Intrinsic Water Permeability Inside Cage-Like Metal–Organic Frameworks
Stability-Aware Multi-Objective Discovery of Metal-Organic Frameworks for Direct Air Capture
The direct air capture (DAC) of carbon dioxide from the atmosphere requires sorbents that combine strong adsorption at dilute CO2 …
PDF DOI ChemRxiv
Stability-Aware Multi-Objective Discovery of Metal-Organic Frameworks for Direct Air Capture
What makes a plausible metal–organic framework linker? Discovery from a general chemical database
Metal–organic frameworks (MOFs) have attracted significant interest for their diverse applications and tunable properties derived from …
PDF Cite DOI ChemRxiv
What makes a plausible metal–organic framework linker? Discovery from a general chemical database