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Force-Activated Spin-Crossover in Fe²⁺ and Co²⁺ Transition Metal Mechanophores
Transition metal mechanophores exhibiting force-activated spin-crossover are attractive design targets, yet large-scale discovery of …
PDF DOI ChemRxiv
Force-Activated Spin-Crossover in Fe²⁺ and Co²⁺ Transition Metal Mechanophores
Graph neural networks for predicting metal–ligand coordination of transition metal complexes
High-throughput virtual screening campaigns are invaluable for surveying the combinatorial space of possible transition metal complexes …
ChemRxiv
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
The breadth of transition metal chemical space covered by databases such as the Cambridge Structural Database and the derived …
PDF DOI ChemRxiv
Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
Many-body Expansion Based Machine Learning Models for Octahedral Transition Metal Complexes
Graph-based machine learning models for materials properties show great potential to accelerate virtual high-throughput screening of …
DOI arXiv
No Bridge Between Us: Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)
Alkane monooxygenase (AlkB) is the dominant enzyme that catalyzes the oxidation of liquid alkanes in the environment. Two recent …
ChemRxiv
React-OT: Optimal Transport for Generating Transition State in Chemical Reactions
Transition states (TSs) are transient structures that are key in understanding reaction mechanisms and designing catalysts but …
arXiv
The Energetic Landscape of CH–π Interactions in Protein–Carbohydrate Binding
CH–π interactions between carbohydrates and aromatic amino acids play an essential role in biological systems that span all domains of …
PDF DOI ChemRxiv
The Energetic Landscape of CH–π Interactions in Protein–Carbohydrate Binding
Tuning Metal-Organic Framework Linker Chemistry for Transition Metal Ion Separations
The pressing demand for critical metals necessitates the development of advanced ion separation technologies for circular resource …
PDF DOI
Tuning Metal-Organic Framework Linker Chemistry for Transition Metal Ion Separations
Mixed-Chalcogen 2D Silver Phenylchalcogenides (Ag₁₋ₓEₓPh; E = S, Se, Te)
Alloying is a powerful strategy for tuning the electronic band structure and optical properties of semiconductors. Here, we investigate …
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Mixed-Chalcogen 2D Silver Phenylchalcogenides (Ag₁₋ₓEₓPh; E = S, Se, Te)
Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery
Methods that accelerate the evaluation of molecular properties are essential for chemical discovery. While some degree of ligand …
PDF Cite DOI ChemRxiv
Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery