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1. A computational and spectroscopic study of MgCCH (X ² Σ ⁺ ): towards characterizing MgCCH ⁺

   https://doi.org/10.1080/00268976.2023.2267135  

   Burns, Joseph E.; Cheng, Qianyi; Fortenberry, Ryan C.; Sun, Ming; Zack, Lindsay N.; Zaveri, Trishal; DeYonker, Nathan J.; Ziurys, Lucy M. (October 2023, Molecular Physics)

   New computational and experimental studies have been carried out for the MgCCH radical in its X2Σ+ state. Coupled cluster theory with single, double, and perturbative triples, CCSD(T), was used in conjunction with post-CCSD(T) and scalar relativistic additive corrections to compute vibrational quartic force fields for this molecule. From the quartic force fields, higher-order spectroscopic properties, including rotational constants, were obtained. In tandem, the five lowest energy rotational transitions for MgCCH, N = 1→0 through N = 5→4, were measured for the first time using Fourier transform microwave/millimeter wave methods in the frequency range 9 -50 GHz. The radical was created in the Discharge Assisted Laser Ablation Source (DALAS) developed in the Ziurys group. A combined fit of these data with previous millimeter direct absorption measurements have yielded the most accurate rotational constants for MgCCH to date. The computed principle rotational constant lies within 1.51-1.65 MHz of the experimental one, validating the computational approach. High-level theory was then applied to produce accurate rovibrational spectroscopic constants for MgCCH+, including a rotational constant of B0 = 5354.5–5359.5 MHz.. These new predictions will further the experimental study of MgCCH+, and aid in the low-temperature characterization of MgCCH, detected towards the circumstellar shell of IRC+10216, a carbon-rich star. 

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2. Layered and Cubic Semiconductors A Ga M ′ Q ₄ ( A ⁺ = K ⁺ , Rb ⁺ , Cs ⁺ , Tl ⁺ ; M ′ ⁴⁺ = Ge ⁴⁺ , Sn ⁴⁺ ; Q ^2– = S ^2– , Se ^2– ) and High Third-Harmonic Generation

   https://doi.org/10.1021/jacs.0c08638  

   Friedrich, Daniel; Byun, Hye Ryung; Hao, Shiqiang; Patel, Shane; Wolverton, Chris; Jang, Joon Ik; Kanatzidis, Mercouri G. (October 2020, Journal of the American Chemical Society)

   null (Ed.)
3. Quadrupolar NMR Relaxation of Aqueous ¹²⁷ I ^– , ¹³¹ Xe, and ¹³³ Cs ⁺ : A First-Principles Approach from Dynamics to Properties

   https://doi.org/10.1021/acs.jctc.0c00581  

   Philips, Adam; Autschbach, Jochen (September 2020, Journal of Chemical Theory and Computation)

   null (Ed.)
4. Spectroscopic and electrochemical characterization of a Pr ⁴⁺ imidophosphorane complex and the redox chemistry of Nd ³⁺ and Dy ³⁺ complexes

   https://doi.org/10.1039/D2DT00758D  

   Rice, Natalie T.; Popov, Ivan A.; Carlson, Rebecca K.; Greer, Samuel M.; Boggiano, Andrew C.; Stein, Benjamin W.; Bacsa, John; Batista, Enrique R.; Yang, Ping; La Pierre, Henry S. (May 2022, Dalton Transactions)

   The molecular tetravalent oxidation state for praseodymium is observed in solution via oxidation of the anionic trivalent precursor [K][Pr 3+ (NP(1,2-bis- t Bu-diamidoethane)(NEt 2 )) 4 ] (1-Pr(NP*)) with AgI at −35 °C. The Pr 4+ complex is characterized in solution via cyclic voltammetry, UV-vis-NIR electronic absorption spectroscopy, and EPR spectroscopy. Electrochemical analyses of [K][Ln 3+ (NP(1,2-bis- t Bu-diamidoethane)(NEt 2 )) 4 ] (Ln = Nd and Dy) by cyclic voltammetry are reported and, in conjunction with theoretical modeling of electronic structure and oxidation potential, are indicative of principal ligand oxidations in contrast to the metal-centered oxidation observed for 1-Pr(NP*). The identification of a tetravalent praseodymium complex in in situ UV-vis and EPR experiments is further validated by theoretical modeling of the redox chemistry and the UV-vis spectrum. The latter study was performed by extended multistate pair-density functional theory (XMS-PDFT) and implicates a multiconfigurational ground state for the tetravalent praseodymium complex. 

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5. Selective Capture of Ba ²⁺ , Ni ²⁺ , and Co ²⁺ by a Robust Layered Metal Sulfide

   https://doi.org/10.1021/acs.chemmater.9b04831  

   Gao, Yu-Jie; Sun, Hai-Yan; Li, Ji-Long; Qi, Xing-Hui; Du, Ke-Zhao; Liao, Yi-Yu; Huang, Xiao-Ying; Feng, Mei-Ling; Kanatzidis, Mercouri G. (March 2020, Chemistry of Materials)