A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion. - Jiajun Dong; Julio R. Maza; Yuning Xu; Tianlv Xu; Roya Momen; Steven R. Kirk; Samantha Jenkins (J. Comput. Chem., 2016)

A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor. - Mingxing Hu; Tianlv Xu; Roya Momen; Guo Huan; Steven R. Kirk; Samantha Jenkins; Michael Filatov (J. Comput. Chem., 2016)

Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM. - Guo Huan; Alejandro Morales-Bayuelo; Tianlv Xu; Roya Momen; Lingling Wang; Ping Yang; Steven R. Kirk; Samantha Jenkins (J. Comput. Chem., 2016)

QTAIM and stress tensor interpretation of the (H2O)5 potential energy surface. - Tianlv Xu; James Farrell; Yuning Xu; Roya Momen; Steven R. Kirk; Samantha Jenkins; David J. Wales (J. Comput. Chem., 2016)

The destabilization of hydrogen bonds in an external E-field for improved switch performance. - Tianlv Xu; Roya Momen; Alireza Azizi; Tanja Van Mourik; Herbert Früchtl; Steven R. Kirk; Samantha Jenkins (J. Comput. Chem., 2019)

Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation. - Zi Li; Yong Yang; Tianlv Xu; Herbert Früchtl; Tanja Van Mourik; Martin J. Paterson; Yasuteru Shigeta; Steven R. Kirk; Samantha Jenkins (J. Comput. Chem., 2022)

Controlling Achiral and Chiral Properties with an Electric Field: A Next-Generation QTAIM Interpretation. - Wenjing Yu; Zi Li; Yuting Peng; Xinxin Feng; Tianlv Xu; Herbert Früchtl; Tanja Van Mourik; Steven R. Kirk; Samantha Jenkins (Symmetry, 2022)

Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices. - Hui Lu; Alireza Azizi; Xiao Peng Mi; Wenjing Yu; Yuting Peng; Tianlv Xu; Herbert Früchtl; Tanja Van Mourik; Steven R. Kirk; Samantha Jenkins (J. Comput. Chem., 2023)

Response of the mechanical and chiral character of ethane to ultra-fast laser pulses. - Xiao Peng Mi; Hui Lu; Tianlv Xu; Herbert Früchtl; Tanja Van Mourik; Martin J. Paterson; Steven R. Kirk; Samantha Jenkins (J. Comput. Chem., 2024)