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Highly Emissive Perylene Diimide-Based Metallacages and Their Host–Guest Chemistry for Information Encryption (2020)
Journal Article

Here we report two highly emissive perylene diimide (PDI)-based metallacages and explore their complexation with polycyclic aromatic hydrocarbons, such as pyrene, triphenylene, and perylene. The fluorescence quantum yields of metallacages exceed 90%... Read More about Highly Emissive Perylene Diimide-Based Metallacages and Their Host–Guest Chemistry for Information Encryption.

Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change (2020)
Journal Article

Understanding the fundamental limits of gas deliverable capacity in porous materials is of critical importance as it informs whether technical targets (e.g., for on-board vehicular storage) are feasible. High-throughput screening studies of rigid mat... Read More about Design principles for the ultimate gas deliverable capacity material: nonporous to porous deformations without volume change.

Hemoglobin-derived Fe-Nx-S species supported by bamboo-shaped carbon nanotubes as efficient electrocatalysts for the oxygen evolution reaction (2020)
Journal Article

Herein, we report a facile route to synthesize isolated single iron atoms on nitrogen-sulfur-codoped carbon matrix via a direct pyrolysis process in which hemoglobin, a by-product of the meat industry, was utilized as a precursor for iron, nitrogen a... Read More about Hemoglobin-derived Fe-Nx-S species supported by bamboo-shaped carbon nanotubes as efficient electrocatalysts for the oxygen evolution reaction.

Extracting an Empirical Intermetallic Hydride Design Principle from Limited Data via Interpretable Machine Learning (2019)
Journal Article

An open question in the metal hydride community is whether there are simple, physics-based design rules that dictate the thermodynamic properties of these materials across the variety of structures and chemistry they can exhibit. While black box mach... Read More about Extracting an Empirical Intermetallic Hydride Design Principle from Limited Data via Interpretable Machine Learning.

Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019 (2019)
Journal Article

Over 14 000 porous, three-dimensional metal–organic framework structures are compiled and analyzed as a part of an update to the Computation-Ready, Experimental Metal–Organic Framework Database (CoRE MOF Database). The updated database includes addit... Read More about Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal–Organic Framework Database: CoRE MOF 2019.

Kinetic Control of Interpenetration in Fe–Biphenyl-4,4′-dicarboxylate Metal–Organic Frameworks by Coordination and Oxidation Modulation (2019)
Journal Article

Phase control in the self-assembly of metal–organic frameworks (MOFs) is often a case of trial and error; judicious control over a number of synthetic variables is required to select the desired topology and control features such as interpenetration... Read More about Kinetic Control of Interpenetration in Fe–Biphenyl-4,4′-dicarboxylate Metal–Organic Frameworks by Coordination and Oxidation Modulation.

Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites (2018)
Journal Article

© 2018 American Chemical Society. Scientific interest in two-dimensional (2D) materials, ranging from graphene and other single layer materials to atomically thin crystals, is quickly increasing for a large variety of technological applications. Whil... Read More about Cutting Materials in Half: A Graph Theory Approach for Generating Crystal Surfaces and Its Prediction of 2D Zeolites.