More Like this

1. Dibridged, Monobridged, Vinylidene-Like, and Linear Structures for the Alkaline Earth Dihydrides Be ₂ H ₂ , Mg ₂ H ₂ , Ca ₂ H ₂ , Sr ₂ H ₂ , and Ba ₂ H ₂ . Proposals for Observations

   https://doi.org/10.1021/acs.inorgchem.0c01651  

   Narendrapurapu, Beulah S.; Bowman, Michael C.; Xie, Yaoming; Schaefer, Henry F.; Tkachenko, Nikolay V.; Boldyrev, Alexander I.; Li, Guoliang (August 2020, Inorganic Chemistry)
2. Steric Effects of HN(CH ₂ CH ₂ PR ₂ ) ₂ on the Nuclearity of Copper Hydrides

   https://doi.org/10.1021/acs.inorgchem.0c01865  

   Ekanayake, Dewmi A.; Chakraborty, Arundhoti; Krause, Jeanette A.; Guan, Hairong (September 2020, Inorganic Chemistry)
3. Intermolecular rovibrational states of the H ₂ O–CO ₂ and D ₂ O–CO ₂ van der Waals complexes

   https://doi.org/10.1063/5.0083754  

   Felker, Peter M.; Bačić, Zlatko (February 2022, The Journal of Chemical Physics)
4. Electrochemical lithiation of the layered superionic conductors AgCrSe₂ and CuCrSe₂

   https://doi.org/10.26434/chemrxiv-2025-wg75n  

   Moon, Seongbak; Rahman, Md Towhidur; Holzapfel, Noah P; Zevalkink, Alexandra; Augustyn, Veronica (October 2025, ChemRxiv)

   The layered transition metal chalcogenides MCrX₂ (M = Ag, Cu; X = S, Se, Te) are of interest for energy storage because chemically Li-substituted analogs were reported as superionic Li⁺ conductors. The coexistence of fast ion transport and reducible transition metal and chalcogen elements suggests that this family may offer multifunctional capability for electrochemical storage. Here, we investigate the electrochemical reduction of AgCrSe₂ and CuCrSe₂ in non-aqueous Li- and Na-ion electrolytes using electrochemical measurements coupled with ex situ characterization (scanning electron microscopy, energy-dispersive spectroscopy, X-ray diffraction, and X-ray photoelectron spectroscopy). Both compounds delivered high initial specific capacities (~ 560 mAh/g), corresponding to 6.64 and 5.73 Li⁺/e^- per formula unit for AgCrSe₂ and CuCrSe₂, respectively. We attribute this difference to distinct reduction pathways: 1) Li⁺ intercalation to form LiCrSe₂ and extruded Ag or Cu, 2) conversion of LiCrSe₂ to Li₂Se, and 3) formation of an Ag-Li alloy at the lowest potential, operative only in AgCrSe₂. Consistent with this proposed mechanism, step 3 was absent during reduction of AgCrSe₂ in a Na-ion electrolyte since Ag does not alloy with Na. These results demonstrate the complex reduction chemistry of MCrX₂ in the presence of alkali ions, providing insights into the use of MCrX₂ materials as alkali ion superionic conductors or high capacity electrodes for lithium or sodium-ion type batteries. 

   more » « less
5. Examination of the structures, energetics, and vibrational frequencies of small sulfur‐containing prototypical dimers, (H ₂ S) ₂ and H ₂ O/H ₂ S

   https://doi.org/10.1002/jcc.25578  

   Dreux, Katelyn M.; Tschumper, Gregory S. (October 2018, Journal of Computational Chemistry)

   The optimized geometries, vibrational frequencies, and dissociation energies from MP2 and CCSD(T) computations with large correlation consistent basis sets are reported for (H₂S)₂and H₂O/H₂S. Anharmonic vibrational frequencies have also been computed with second‐order vibrational perturbation theory (VPT2). As such, the fundamental frequencies, overtones, and combination bands reported in this study should also provide a useful road map for future spectroscopic studies of the simple but important heterogeneous H₂O/H₂S dimer in which the hydrogen bond donor and acceptor can interchange, leading to two unique minima with very similar energies. Near the CCSD(T) complete basis set limit, the HOH⋯SH₂configuration (H₂O donor) lies only 0.2 kcal mol⁻¹below the HSH⋯OH₂structure (H₂S donor). When the zero‐point vibrational energy is included, however, the latter configuration becomes slightly lower in energy than the former by <0.1 kcal mol⁻¹. © 2018 Wiley Periodicals, Inc. 

   more » « less