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1. A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H) 2 (H 2 )(PEtPh 2 ) 3 coordination complex

   https://doi.org/10.1063/1.5026637  

   Gonzalez, Megan E. ; Eckert, Juergen ; Aquino, Adelia J. ; Poirier, Bill ( April 2018 , The Journal of Chemical Physics)
2. The effect of Mg 3 As 2 alloying on the thermoelectric properties of n-type Mg 3 (Sb, Bi) 2

   https://doi.org/10.1039/D1DT01600H  

   Imasato, Kazuki ; Anand, Shashwat ; Gurunathan, Ramya ; Snyder, G. Jeffrey ( July 2021 , Dalton Transactions)

   Mg 3 Sb 2 –Mg 3 Bi 2 alloys have been heavily studied as a competitive alternative to the state-of-the-art n-type Bi 2 (Te,Se) 3 thermoelectric alloys. Using Mg 3 As 2 alloying, we examine another dimension of exploration in Mg 3 Sb 2 –Mg 3 Bi 2 alloys and the possibility of further improvement of thermoelectric performance was investigated. While the crystal structure of pure Mg 3 As 2 is different from Mg 3 Sb 2 and Mg 3 Bi 2 , at least 15% arsenic solubility on the anion site (Mg 3 ((Sb 0.5 Bi 0.5 ) 1−x As x ) 2 : x = 0.15) was confirmed. Density functional theory calculations showed the possibility of band convergence by alloying Mg 3 Sb 2 –Mg 3 Bi 2 with Mg 3 As 2 . Because of only a small detrimental effect on the charge carrier mobility compared to cation site substitution, the As 5% alloyed sample showed zT = 0.6–1.0 from 350 K to 600 K. This study shows that there is an even larger composition space to examine for the optimization of material properties by considering arsenic introduction into the Mg 3 Sb 2 –Mg 3 Bi 2 system. 

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3. Unlocking the thermoelectric potential of the Ca 14 AlSb 11 structure type

   https://doi.org/10.1126/sciadv.abq3780  

   Justl, Andrew P. ; Ricci, Francesco ; Pike, Andrew ; Cerretti, Giacomo ; Bux, Sabah K. ; Hautier, Geoffroy ; Kauzlarich, Susan M. ( September 2022 , Science Advances)

   The interplay of synthesis, experiments, and theory in broadening the landscape of thermoelectric materials is reported. 

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4. Elucidating the Impact of Mg Substitution on the Properties of NASICON‐Na 3+ y V 2− y Mg y (PO 4 ) 3 Cathodes

   https://doi.org/10.1002/adfm.202105463  

   Ghosh, Subham ; Barman, Nabadyuti ; Gonzalez‐Correa, Eliovardo ; Mazumder, Madhulika ; Zaveri, Aryan ; Giovine, Raynald ; Manche, Alexis ; Pati, Swapan K. ; Clément, Raphaële J. ; Senguttuvan, Premkumar ( August 2021 , Advanced Functional Materials)

   Vanadium multiredox‐based NASICON‐Na_zV_2−yM_y(PO₄)₃(3 ≤z ≤ 4; M = Al³⁺, Cr³⁺, and Mn²⁺) cathodes are particularly attractive for Na‐ion battery applications due to their high Na insertion voltage (>3.5 V vs Na⁺/Na⁰), reversible storage capacity (≈150 mA h g⁻¹), and rate performance. However, their practical application is hindered by rapid capacity fade due to bulk structural rearrangements at high potentials involving complex redox and local structural changes. To decouple these factors, a series of Mg²⁺‐substituted Na_3+yV_2−yMg_y(PO₄)₃(0 ≤y ≤ 1) cathodes is studied for which the only redox‐active species is vanadium. While X‐ray diffraction (XRD) confirms the formation of solid solutions between they = 0 and 1 end members, X‐ray absorption spectroscopy and solid‐state nuclear magnetic resonance reveal a complex evolution of the local structure upon progressive Mg²⁺substitution for V³⁺. Concurrently, the intercalation voltage rises from 3.35 to 3.45 V, due to increasingly more ionic VO bonds, and the sodium (de)intercalation mechanism transitions from a two‐phase fory ≤ 0.5 to a solid solution process fory ≥ 0.5, as confirmed by in operando XRD, while Na‐ion diffusion kinetics follow a nonlinear trend across the compositional series.

    

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5. Insertion of Isonitriles into the Zr–CH 3 Bond of Cp* 2 Zr(CH 3 ) 2 and Electrophilic Cleavage of the Remaining Methyl Group

   https://doi.org/10.1021/acs.organomet.8b00690  

   Chen, Jiawei ; Chen, Tao ; Norton, Jack R. ; Rauch, Michael ( October 2018 , Organometallics)