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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 …
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The Energetic Landscape of CH–π Interactions in Protein–Carbohydrate Binding
No Bridge between Us: EXAFS and Computations Confirm 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 …
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No Bridge between Us: EXAFS and Computations Confirm Two Distant Iron Ions Comprise the Active Site of Alkane Monooxygenase (AlkB)
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 …
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Force-Activated Spin-Crossover in Fe²⁺ and Co²⁺ Transition Metal Mechanophores
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 …
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Tuning Metal-Organic Framework Linker Chemistry for Transition Metal Ion Separations
Many-body expansion based machine learning models for octahedral transition metal complexes
Graph-based machine learning (ML) models for material properties show great potential to accelerate virtual high-throughput screening …
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Many-body expansion based machine learning models for octahedral transition metal complexes
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 …
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Leveraging natural language processing to curate the tmCAT, tmPHOTO, tmBIO, and tmSCO datasets of functional transition metal complexes
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 …
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Ligand Many-Body Expansion as a General Approach for Accelerating Transition Metal Complex Discovery
Defect-Engineered Metal–Organic Frameworks as Bioinspired Heterogeneous Catalysts for Amide Bond Formation
The synthesis of amides from amines and carboxylic acids is the most widely carried out reaction in medicinal chemistry. Yet, most …
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Defect-Engineered Metal–Organic Frameworks as Bioinspired Heterogeneous Catalysts for Amide Bond Formation
Enzymatic synthesis of azide by a promiscuous N-nitrosylase
Azides are energy-rich compounds with diverse representation in a broad range of scientific disciplines, including material science, …
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Enzymatic synthesis of azide by a promiscuous N-nitrosylase