More Like this

1. 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.)
2. K → μ ⁺ μ ⁻ as a third kaon golden mode

   https://doi.org/10.1088/1742-6596/2446/1/012034  

   Dery, Avital (February 2023, Journal of Physics: Conference Series)

   Abstract Recent progress has demonstrated that the K → μ + μ − decay carries clean short-distance information, attainable from a measurement of time-dependence sensitive to K L − K S interference effects. We review the ingredients that go into this proposed extraction, and discuss the sensitivity to the CKM parameter η ¯ as well as to various NP scenarios. 

   more » « less
3. A 4H ⁺ /4e ^– Electron-Coupled-Proton Buffer Based on a Mononuclear Cu Complex

   https://doi.org/10.1021/jacs.2c05454  

   Wu, Tong; Rajabimoghadam, Khashayar; Puri, Ankita; Hebert, David D.; Qiu, Yi Lin; Eichelberger, Sidney; Siegler, Maxime A.; Swart, Marcel; Hendrich, Michael P.; Garcia-Bosch, Isaac (September 2022, Journal of the American Chemical Society)
4. 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. 

   more » « less
5. 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.)