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The Journal of Chemical Physics|July 8, 2022
Uncertainty quantification of phase transition quantities from cluster weighting calculationsJan Blasius, Paul Zaby, Jürgen Dölz, et al.
The Journal of Organic Chemistry|July 28, 2021
Recognition in Chiral Ionic Liquids: The Achiral Cation Makes the Difference!Jan Blasius, Paul Zaby, Oldamur Hollóczki, et al.
The Journal of Physical Chemistry. B|March 20, 2025
Ab Initio Molecular Dynamics Simulations of Amino Acids and Their Ammonia-Based Analogues in AmmoniaHenrik Niemöller, Johannes Ingenmey, Oldamur Hollóczki, et al.
The Journal of Physical Chemistry. B|May 5, 2017
Structural Investigations on Lithium-Doped Protic and Aprotic Ionic LiquidsPromit Ray, Thomas Vogl, Andrea Balducci, et al.
Current Opinion in Chemical Biology|March 14, 2007
Theoretical bioinorganic chemistry: the electronic structure makes a differenceBarbara Kirchner, Frank Wennmohs, Shengfa Ye, et al.
Physical Chemistry Chemical Physics : PCCP|June 29, 2011
Ab initio molecular dynamics simulations of a binary system of ionic liquidsMarc Brüssel, Martin Brehm, Thomas Voigt, et al.
The Journal of Physical Chemistry. A|December 6, 2014
Short-range solvation effects on chiroptical properties: a time-dependent density functional theory and ab initio molecular dynamics computational case study on austdiolDaniele Tedesco, Riccardo Zanasi, Barbara Kirchner, et al.
The Journal of Chemical Physics|January 9, 2026
A multifidelity Monte Carlo approach for simulating the diffusion coefficient of water. I. Forward problemTom Frömbgen, Allan Kuhn, Jürgen Dölz, et al.
Chemistry (Weinheim an Der Bergstrasse, Germany)|November 20, 2023
Exploring the Influence of the Phosphorus-Heteroatom Substitution in Nicotine on Its Electronic and Vibrational Spectroscopic PropertiesShima Taherivardanjani, Luke Wylie, Reinhard Dötzer, et al.
The Journal of Chemical Physics|February 15, 2016
Quantum cluster equilibrium model of N-methylformamide-water binary mixturesMichael von Domaros, Sascha Jähnigen, Joachim Friedrich, et al.
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