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 QTAIM for scoring molecular wires in E-fields for molecular electronic devices. - Alireza Azizi; Roya Momen; Herbert Früchtl; Tanja Van Mourik; Steven R. Kirk; Samantha Jenkins (J. Comput. Chem., 2020)

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)