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Physical Review Letters|September 26, 2025
Hydrophobic Versus Hydrophilic Nature of the Gold-Water Interface Determined by Fluctuating Local Water OrientationTadneem Tabassum, Banshi Das, Chanbum Park, et al.Journal of Chemical Theory and Computation|September 13, 2021
A Joint Venture of Ab Initio Molecular Dynamics, Coupled Cluster Electronic Structure Methods, and Liquid-State Theory to Compute Accurate Isotropic Hyperfine Constants of Nitroxide Probes in WaterBikramjit Sharma, Van Anh Tran, Tim Pongratz, et al.Nature Communications|June 3, 2021
Through bonds or contacts? Mapping protein vibrational energy transfer using non-canonical amino acidsErhan Deniz, Luis Valiño-Borau, Jan G Löffler, et al.Journal of the American Chemical Society|November 21, 2018
Atomic-Scale Explanation of O2 Activation at the Au-TiO2 InterfaceNiklas Siemer, Alexander Lüken, Michal Zalibera, et al.The Journal of Physical Chemistry Letters|August 1, 2025
Origin of the pH Dependency of EPR Parameters: The Case of a Protonatable Nitroxide in Aqueous SolutionLaura Galazzo, Stefan Maste, Bikramjit Sharma, et al.The Journal of Physical Chemistry. A|July 31, 2023
Dissecting the Molecular Origin of g-Tensor Heterogeneity and Strain in Nitroxide Radicals in Water: Electron Paramagnetic Resonance Experiment versus TheoryVan Anh Tran, Markus Teucher, Laura Galazzo, et al.Physical Chemistry Chemical Physics : PCCP|February 5, 2024
The accuracy limit of chemical shift predictions for species in aqueous solutionStefan Maste, Bikramjit Sharma, Tim Pongratz, et al.Physical Review Letters|February 4, 2022
Zwitter Ionization of Glycine at Outer Space Conditions due to Microhydration by Six Water MoleculesGerhard Schwaab, Ricardo Pérez de Tudela, Devendra Mani, et al.Proceedings of the National Academy of Sciences of the United States of America|September 16, 2024
Generating interstitial water within the persisting tetrahedral H-bond network explains density increase upon compressing liquid waterMirko Förster, Nnanna Ukoji, Christoph J Sahle, et al.Biophysical Chemistry|December 28, 2019
Pressure-dependent electronic structure calculations using integral equation-based solvation modelsTim Pongratz, Patrick Kibies, Lukas Eberlein, et al.Pageof 23