Comment on "Aromatic-Backbone Interactions in Model alpha-Helical Peptides" [Palermo et al., J Comput Chem 2007, 28, 1208]. - Tanja Van Mourik (J. Comput. Chem., 2008)

DNA base stacking: The stacked uracil/uracil and thymine/thymine minima. - Ruairidh S. Hunter; Tanja Van Mourik (J. Comput. Chem., 2012)

Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. - James L. McDonagh; Neetika Nath; Luna De Ferrari; Tanja Van Mourik; John B. O. Mitchell (J. Chem. Inf. Model., 2014)

Competition between hydrogen and halogen bonding in halogenated 1-methyluracil: Water systems. - Simon W. L. Hogan; Tanja Van Mourik (J. Comput. Chem., 2016)

Are the Sublimation Thermodynamics of Organic Molecules Predictable? - James L. McDonagh; David S. Palmer; Tanja Van Mourik; John B. O. Mitchell (J. Chem. Inf. Model., 2016)

Corrigendum: Competition between Hydrogen and Halogen Bonding in Halogenated 1-Methyluracil: Water Systems. - Simon W. L. Hogan; Tanja Van Mourik (J. Comput. Chem., 2017)

Halogen bonding with the halogenabenzene bird structure, halobenzene, and halocyclopentadiene. - Emma L. Cates; Tanja Van Mourik (J. Comput. Chem., 2019)

Halogen bonding in mono- and dihydrated halobenzene. - Simon W. L. Hogan; Tanja Van Mourik (J. Comput. Chem., 2019)

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)