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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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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
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
The BOS-Lig Data Set: 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 …
PDF Cite DOI arXiv
The BOS-Lig Data Set: Accurate Ligand Charges from a Consensus Approach for 66,810 Experimentally Synthesized Ligands
Engineering in-plane anisotropy in 2D materials via surface-bound ligands
arXiv
Side-Chain-Based Cross-Linking of Amorphous Iono-Electronic Conductive Polymers for Thermo-Chemical Stability in Electrochemical Devices
Robust electrochemical modulation and environmental stability remain difficult to co-optimize with performance in organic …
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Side-Chain-Based Cross-Linking of Amorphous Iono-Electronic Conductive Polymers for Thermo-Chemical Stability in Electrochemical Devices
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 …
PDF Cite DOI ChemRxiv
High-Throughput Discovery of Conformation-Switching Mechanophores with Novel Response and Enhanced Reactivity