We report on magnetic resonance studies of high-density atomic hydrogen and deuterium in solid hydrogen matrices at temperatures below 1 K. Average concentrations of H atoms ≈3×10(19) cm(-3) are obtained in chemical tunneling reactions of isotope exchange with D atoms. The products of these reactions are closely located pairs of H atoms near D2 molecules with strong exchange interactions. We discovered a dynamic nuclear polarization effect on H atoms created by pumping the center of the H electron spin resonance spectrum, similar to the Overhauser effect in metals. Our results indicate that H atoms may be arranged inside molecular matrices at separations equivalent to local concentrations of 2.6×10(21) cm(-3). This opens up a way to build a metallic state of atomic hydrogen at zero pressure.
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http://dx.doi.org/10.1103/PhysRevLett.113.265303 | DOI Listing |
Sci Data
January 2025
Materials Science Division, Argonne National Laboratory, Lemont, IL, 60439, USA.
This contribution presents a comprehensive extension of the QM9 dataset (originally at 133 K molecules) with the calculation of G4MP2 enthalpies for 9,841 molecules, featuring up to nine heavy atoms. We present QM9-LOHC, a (de)hydrogenation dataset of 10,373 reactions, including a minimum of 5.5% weight hydrogen storage capacity in line with the Department of Energy standards for Liquid Organic Hydrogen Carriers (LOHC).
View Article and Find Full Text PDFJ Biomol NMR
January 2025
Department of Biophysics, Medical College of Wisconsin, Milwaukee, WI, 53226, USA.
The NMR signals from protein sidechains are rich in information about intra- and inter-molecular interactions, but their detection can be complicated due to spectral overlap as well as conformational and hydrogen exchange. In this work, we demonstrate a protocol for multi-dimensional solid-state NMR spectral editing of signals from basic sidechains based on Hadamard matrix encoding. The Hadamard method acquires multi-dimensional experiments in such a way that both the backbone and under-sampled sidechain signals can be decoded for unambiguous editing in the N spectral frequency dimension.
View Article and Find Full Text PDFNat Commun
January 2025
Shanghai Key Laboratory MFree, Institute for Shanghai Advanced Research in Physical Sciences, Shanghai, 201203, China.
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds have been reported and extensively investigated for their superconducting properties, little attention has been focused on the atomic and electronic states of hydrogen, the main ingredient in these novel compounds. Here, we present combined H- and La-NMR data on lanthanum superhydrides, LaH, (x = 10.
View Article and Find Full Text PDFJ Mol Graph Model
January 2025
Unit of Excellence in Computational Molecular Science and Catalysis, and Division of Chemistry, School of Science, University of Phayao, Phayao, 56000, Thailand. Electronic address:
Monomer insertion, leading to the formation of an activated monomer complex, is a critical step in cationic ring-opening polymerization (CROP) of cyclic monomers, such as ε-caprolactone (CL). In this study, Density Functional Theory (DFT) calculations were employed to investigate the structural and electronic properties of four activated complexes at two Zr:B ratios (1:2 and 1:1), where Zr is the cationic zirconocene catalyst, Cp₂ZrMe⁺, and B is the borate cocatalyst, [MeB(CF)] or [B(CF)]. Steric hindrance at the reactive site was analyzed using topographic steric maps, while inter- and intramolecular interactions of the complex systems were examined through the Quantum Theory of Atoms in Molecules (QTAIM) and non-covalent interaction (NCI) analyses.
View Article and Find Full Text PDFNanotechnology
January 2025
Department of Physics, University of Alberta, 4-181 CCIS, University of Alberta, Edmonton, Alberta, T6G 2R3, CANADA.
Bare silicon dimers on hydrogen-terminated Si(100) have two dangling bonds. These are atomically localized regions of high state density near to and within the bulk silicon band gap. We studied bare silicon dimers as monomeric units.
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