Browsing by Author "Lane, Joseph R."

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  • Ab initio molecular dynamics investigation of beryllium complexes

    Raymond, Onyekachi; Bühl, Michael; Lane, Joseph R.; Henderson, William; Brothers, Penelope J.; Plieger, Paul G. (American Chemical Society, 2020)
    Structures of aqueous [Be(H₂O)₄]²⁺, its outer-sphere and inner-sphere complexes with F⁻, Cl⁻, and SO₄²⁻, and dinuclear complexes with a [Be₂(κ-OH)(κ-SO₄)]⁺ core have been studied through Car–Parrinello molecular dynamics ...
  • Absolute Intensities of NH-Stretching Transitions in Dimethylamine and Pyrrole

    Miller, Benjamin J.; Du, Lin; Steel, Thomas J.; Paul, Allanah J.; Södergren, A. Helena; Lane, Joseph R.; Henry, Bryan R.; Kjaergaard, Henrik G. (American Chemical Society, 2012)
    Vibrational spectra of vapor-phase dimethylamine (DMA) and pyrrole have been recorded in the 1000 to 13000 cm–1 region using long path conventional spectroscopy techniques. We have focused on the absolute intensities of ...
  • Are bond critical points really critical for hydrogen bonding?

    Lane, Joseph R.; Contreras-García, Julia; Piquemal, Jean-Philip; Miller, Benjamin J.; Kjaergaard, Henrik G. (American Chemical Society, 2013)
    Atoms in Molecules (AIM) theory is routinely used to assess hydrogen bond formation; however its stringent criteria controversially exclude some systems that otherwise appear to exhibit weak hydrogen bonds. We show that a ...
  • Calculated spectroscopy and atmospheric photodissociation of phosphoric acid

    Yekutiel, Mivsam; Lane, Joseph R.; Gupta, Priyanka; Kjaergaard, Henrik G. (American Chemical Society, 2010)
    Detection of phosphine (PH₃) gas in the upper troposphere suggests that the biogeochemical P cycle also includes an atmospheric component that consists of volatile phosphorus-containing molecules. A reasonable end product ...
  • CCSDTQ optimized geometry of water dimer

    Lane, Joseph R. (American Chemical Society, 2013)
    The equilibrium geometry of the lowest energy structure of water dimer [(H₂O)₂] has been investigated using coupled cluster theory. A hierarchy of conventional coupled cluster methods is utilized up to singles doubles ...