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Journal of Chemical Information and Modeling|May 26, 2026
CONAN Build: Building Functionalized or Doped Carbon NanomaterialsKai Buchmüller, Leonard Dick, Sarah Volkamer, et al.Topics in Current Chemistry|August 16, 2011
Real-world predictions from ab initio molecular dynamics simulationsBarbara Kirchner, Philipp J di Dio, Jürg HutterThe Journal of Physical Chemistry. A|August 17, 2010
Estimating the hydrogen bond energyKatharina Wendler, Jens Thar, Stefan Zahn, et al.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
<i>Ab Initio</i> Molecular Dynamics Simulations of Amino Acids and Their Ammonia-Based Analogues in AmmoniaHenrik Niemöller, Johannes Ingenmey, Oldamur Hollóczki, 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.Pageof 18