The past decade has witnessed great progress in predicting and synthesizing polyhydrides that exhibit superconductivity under pressure. Dopants allow these compounds to become metals at pressures lower than those required to metallize elemental hydrogen. Here, we show that by combining the fundamental planetary building blocks of molecular hydrogen...
An in‐depth investigation of transition metal impurities (Hf, Zr, Nb, and W) is presented as shallow donors in monoclinic Ga2O3 using first‐principles calculations within the framework of density functional theory. A combination of semilocal and hybrid functionals is used to predict their binding energies and hyperfine parameters. The generalized g...
The elucidation of novel bonding situations at heavy p-block elements has greatly advanced recent efforts to access useful reactivity at earth-abundant main-group elements. Molecules with unsaturated bonds between heavier, electropositive elements and lighter, electronegative elements are often highly polarized and competent in small-molecule activ...
The aqueous uranyl dication has long been known to facilitate the UV light-induced decomposition of aqueous VOCs (volatile organic compounds), via the long-lived highly efficient, uranyl excited state. The lower-energy visible light excited uranyl ion is also able to cleave unactivated hydrocarbon C-H bonds, yet the development of this reactivity i...
An electride is a compound that contains a localized electron in an empty crystallographic site. This class of materials has a wide range of applications, including superconductivity, batteries, photonics, and catalysis. Both polymorphs of Yb5Sb3 (the orthorhombic Ca5Sb3F structure type (β phase) and hexagonal Mn5Si3 structure type (α phase)) are k...
Correction to: Nature Materialshttps://doi.org/10.1038/s41563-024-01800-8, published online 2 February 2024. In the version of the article initially published, the x axes in Figs. 2b,d and 5a,b originally read “T−1 (K−1)” and have now been amended to “1000 T−1 (K−1)” in the HTML and PDF versions of the article.
Transition-metal-catalyzed carbene insertion reactions of a nitrogen-hydrogen bond have emerged as robust and versatile methods for the construction of C-N bonds. While significant progress of homogeneous catalytic metal carbene N-H insertions has been achieved, the control of chemoselectivity in the field remains challenging due to the high electr...
Abstract: Structure elucidation plays a critical role across the landscape of medicinal chemistry, including medicinal inorganic chemistry. Herein, we discuss the importance of structure elucidation in drug development and then provide three vignettes that capture key instances of its relevance in the development of biologically active inorganic co...
The chemical bond is the cornerstone of chemistry, providing a conceptual framework to understand and predict the behavior of molecules in complex systems. However, the fundamental origin of chemical bonding remains controversial and has been responsible for fierce debate over the past century. Here, we present a unified theory of bonding, using a ...
Murine adenosine deaminase (mADA) is a prototypic system for studying the thermal activation of active site chemistry within the TIM barrel family of enzyme reactions. Previous temperature-dependent hydrogen deuterium exchange studies under various conditions have identified interconnected thermal networks for heat transfer from opposing protein-so...
