More Like this

1. Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

   https://doi.org/10.1007/s00214-019-2539-6  

   Presti, Davide ; Kadlec, Jan ; Truhlar, Donald G. ; Gagliardi, Laura ( February 2020 , Theoretical Chemistry Accounts)
2. Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys

   https://doi.org/10.13011/m3-rkg0-zh65  

   Hu, Yong-Jie ( January 2021 , Materials Commons)
3. Predicting magnetic anisotropy energies using site-specific spin-orbit coupling energies and machine learning: Application to iron-cobalt nitrides

   https://doi.org/10.1103/PhysRevMaterials.6.024402  

   Liao, Timothy ; Xia, Weiyi ; Sakurai, Masahiro ; Wang, Renhai ; Zhang, Chao ; Sun, Huaijun ; Ho, Kai-Ming ; Wang, Cai-Zhuang ; Chelikowsky, James R. ( February 2022 , Physical Review Materials)
4. Adhesion Energies of Liquid Hydrocarbon Solvents onto Pt(111), MgO(100), Graphene, and TiO 2 (110) from Temperature-Programmed Desorption Energies

   https://doi.org/10.1021/acs.jpcc.1c08949  

   Rumptz, John R. ; Campbell, Charles T. ( December 2021 , The Journal of Physical Chemistry C)
5. Ionization energies and cationic bond dissociation energies of RuB, RhB, OsB, IrB, and PtB

   https://doi.org/10.1063/5.0107086  

   Merriles, Dakota M. ; Morse, Michael D. ( August 2022 , The Journal of Chemical Physics)

   Two-photon ionization thresholds of RuB, RhB, OsB, IrB, and PtB have been measured using resonant two-photon ionization spectroscopy in a jet-cooled molecular beam and have been used to derive the adiabatic ionization energies of these molecules. From the measured two-photon ionization thresholds, IE(RuB) = 7.879(9) eV, IE(RhB) = 8.234(10) eV, IE(OsB) = 7.955(9) eV, IE(IrB) = 8.301(15) eV, and IE(PtB) = 8.524(10) eV have been assigned. By employing a thermochemical cycle, cationic bond dissociation energies of these molecules have also been derived, giving D0(Ru+–B) = 4.297(9) eV, D0(Rh+–B) = 4.477(10) eV, D0(Os–B+) = 4.721(9) eV, D0(Ir–B+) = 4.925(18) eV, and D0(Pt–B+) = 5.009(10) eV. The electronic structures of the resulting cationic transition metal monoborides (MB+) have been elucidated using quantum chemical calculations. Periodic trends of the MB+ molecules and comparisons to their neutral counterparts are discussed. The possibility of quadruple chemical bonds in all of these cationic transition metal monoborides is also discussed.

    

   more » « less