Tools for overcoming reliance on energy-based measures in chemistry: a tutorial review

Abstract

A non-energy based approach is used to determine the symmetry-breaking required to elucidate function of molecular mechanisms and isoenergetic phenomena.

Ultra-fast laser pulses as a probe of electron dynamics: A next generation QTAIM perspective

“…The background of QTAIM and next generation QTAIM (NG-QTAIM) [9][10][11][12][13][14][15][16][17] is provided in the Supplementary Materials S1, including the procedure to generate the Hessian of ρ(r) eigenvector-following trajectories F(s) and the -space distortion set { , , }. Note the use of the subscript "F" to denote eigenvector-following trajectories F(s) which are created using laser irradiation and not bond torsions as was the case for secondgeneration trajectories.…”

“…In this investigation we determine the use of ultra-fast laser pulses as probes of the electron dynamics of ethane using third-generation eigenvector-following trajectories F(s) within NG-QTAIM [7,9,10], see the theoretical background section for further details. We will investigate the use of a simulated ultra-fast laser pulse of 10 femtoseconds (fs) duration to define an ultra-fast laser 'probe' of the NG-QTAIM properties, as close as possible, of the relaxed ethane.…”

Response of the mechanical and chiral character of ethane to ultra‐fast laser pulses

“…The background of QTAIM and next generation QTAIM (NG-QTAIM), [15][16][17][18][19][20][21] which has been explained in detail in our recent tutorial review, 22 is provided in the Supplementary Materials S1. This includes the procedure to generate the Hessian of ρ(r) eigenvector-following trajectories T F (s) and the U-space distortion set {F,C,A}.…”