Next-generation QTAIM for scoring molecular wires in E-fields for molecular electronic devices.
J. Comput. Chem., 2020
The destabilization of hydrogen bonds in an external E-field for improved switch performance.
J. Comput. Chem., 2019
QTAIM and stress tensor interpretation of the (H<sub>2</sub>O)<sub>5</sub> potential energy surface.
J. Comput. Chem., 2016
Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM.
J. Comput. Chem., 2016
A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor.
J. Comput. Chem., 2016
A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion.
J. Comput. Chem., 2016