99 citations · 165 across the 7 of their papers we have counts for
5 papers · 1 filter
Franck-Condon spectra of unbound and imaginary-frequency vibrations via correlation functions: a branch-cut free, numerically stable derivation
P. Bryan Changala, Nadav Genossar, Joshua H. Baraban
Molecular electronic spectra can be represented in the time domain as auto-correlation functions of the initial vibrational wavepacket. We present a derivation of the harmonic vibr…
Matters Arising in -- "Plasmon-driven carbon-fluorine (C(sp^)-F) bond activation with mechanistic insights into hot-carrier-mediated pathways"
Yonatan Dubi, Ieng Wai Un, Joshua H. Baraban +1
In a recent paper~[Nature Catalysis 3, 573 (2020)], Robatjazi {\em et al.} demonstrate hydrodefluorination on Al nanocrystals decorated by Pd islands under illumination and under e…
Eppur si riscalda -- and yet, it (just) heats up: Further Comments on "Quantifying hot carrier and thermal contributions in plasmonic photocatalysis"
Yonatan Sivan, Joshua Baraban, Yonatan Dubi
Our Comment [Sivan et al., Science 2019] (as well as its longer version [Dubi, Un, & Sivan, ArXiv 2019], and the supporting theoretical studies [Dubi and Sivan, ArXiv 2018]) on rec…
Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller-Plesset perturbation theory
P. Bryan Changala, Joshua H. Baraban
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a…
Reduced Dimension DVR Study of cis-trans Isomerization in the S_1 State of C_2H_2
Joshua H. Baraban, Annelise R. Beck, Adam H. Steeves +2
Isomerization between the cis and trans conformers of the S1 state of acetylene is studied using a reduced dimension DVR calculation. Existing DVR techniques are combined with a hi…