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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 …
ChemRxiv
Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional
We conducted a study on the performance of the local hybrid exchange–correlation functional PBE0r for a set of 95 experimentally …
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Improving Predictions of Spin-Crossover Complex Properties through DFT Calculations with a Local Hybrid Functional
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules
Metal–organic frameworks (MOFs) have been widely studied for their ability to capture and store greenhouse gases. However, most …
PDF Cite DOI ChemRxiv
MOFs with the Stability for Practical Gas Adsorption Applications Require New Design Rules
Caged AIEgens: Multicolor and White Emission Triggered by Mechanical Activation
Aggregation-induced emission luminogens (AIEgens) that respond to mechanical force are increasingly used as force probes, memory …
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Caged AIEgens: Multicolor and White Emission Triggered by Mechanical Activation
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
Mechanistic basis for the emergence of EPS1 as a catalyst in salicylic acid biosynthesis of Brassicaceae
Unique to plants in the Brassicaceae family, the production of the plant defense hormone salicylic acid (SA) from isochorismate is …
bioRxiv
CH−π Interactions Are Required for Human Galectin-3 Function
Glycan-binding proteins, or lectins, recognize distinct structural elements of polysaccharides, to mediate myriad biological functions. …
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CH−π Interactions Are Required for Human Galectin-3 Function
Designing membranes with specific binding sites for selective ion separations
A new class of membranes that can separate ions of similar size and charge is highly desired for resource recovery, water reuse and …
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Designing membranes with specific binding sites for selective ion separations
Reaction: The Challenge of Open-Shell Transition Metal Catalysis in "Systems Chemistry"
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Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆⁻¹² Nanocage
Metal-organic cages form well-defined microenvironments that can enhance the catalytic proficiency of encapsulated transition metal …
PDF Cite DOI ChemRxiv
Computational Screening of Putative Catalyst Transition Metal Complexes as Guests in a Ga₄L₆⁻¹² Nanocage