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The Journal of Physical Chemistry Letters|November 16, 2023
Efficient Prediction of Mole Fraction Related Vibrational Frequency ShiftsJan Blasius, Katrin Drysch, Frank Hendrik Pilz, et al.
The Journal of Physical Chemistry. B|December 22, 2010
Performance of quantum chemically derived charges and persistence of ion cages in ionic liquids. A molecular dynamics simulations study of 1-n-butyl-3-methylimidazolium bromideMiriam Kohagen, Martin Brehm, Jens Thar, et al.
The Journal of Chemical Physics|November 25, 2011
Binary systems from quantum cluster equilibrium theoryMarc Brüssel, Eva Perlt, Sebastian B C Lehmann, et al.
Angewandte Chemie (International Ed. in English)|December 28, 2018
Predicting Mole-Fraction-Dependent Dissociation for Weak AcidsJan Blasius, Johannes Ingenmey, Eva Perlt, et al.
Beilstein Journal of Organic Chemistry|July 4, 2014
Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanesFriedrich Malberg, Jan Gerit Brandenburg, Werner Reckien, et al.
ACS Applied Materials & Interfaces|August 15, 2025
Beyond Pairwise Interactions: How Interfacial Polarization Modulates Water Flow in Graphene NanochannelsAlan Sam, Rahul Prasanna Misra, Shuang Luo, et al.
Inorganic Chemistry|June 3, 2009
Synthesis and reactivity of ortho-carbaborane-containing chiral aminohalophosphinesSven Stadlbauer, René Frank, Ilham Maulana, et al.
ACS Nano|July 25, 2025
Explicit Modeling of Electronic Polarization Reveals Water-Mediated Screening of Ion Adsorption at Hexagonal Boron Nitride InterfacesShuang Luo, Rahul Prasanna Misra, Alan Sam, et al.
Chemical Reviews|March 4, 2026
Uncertainty Quantification for In Silico ChemistryTom Frömbgen, Elizaveta Surzhikova, Jürgen Dölz, et al.
ACS Nano|July 13, 2026
Electronic Polarization Governs Structure-Transport Coupling of Angstrom-Scale Confined WaterAlan Sam, Rahul Prasanna Misra, Shuang Luo, et al.
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