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Journal of Computational Chemistry|March 20, 2013
Multireference calculations for ring inversion and double bond shifting in cyclooctatetraeneAxel Schild, Beate PaulusThe Journal of Physical Chemistry. A|July 10, 2012
Electron density dynamics in the electronic ground state: motion along the Kekulé mode of benzeneAxel Schild, Deepanshu Choudhary, Vaibhav D Sambre, et al.Journal of Computational Chemistry|April 5, 2016
ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction dataGunter Hermann, Vincent Pohl, Jean Christophe Tremblay, et al.Frontiers in Chemistry|June 28, 2019
On the Probability Density of the Nuclei in a Vibrationally Excited MoleculeAxel SchildJournal of Computational Chemistry|May 14, 2008
Cohesive properties of CeN and LaN from first principlesElena Voloshina, Beate PaulusJournal of Computational Chemistry|January 31, 2019
Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti-Ni) in the Solid StateStefan Mattsson, Beate PaulusChemical Physics Letters|November 13, 2010
A comparative electron correlation treatment in H(2)S-benzene dimer with DFT and wavefunction-based ab initio methodsYixuan Wang, Beate PaulusPhysical Chemistry Chemical Physics : PCCP|February 13, 2020
A theoretical study on the binding and electrolytic splitting of hydrogen fluoride on Ni(111) and Ni(211)Stefan Mattsson, Beate PaulusPhysical Chemistry Chemical Physics : PCCP|March 1, 2012
Wavefunction-based electron correlation methods for solidsCarsten Müller, Beate PaulusMaterials (Basel, Switzerland)|May 11, 2024
First-Principles Study of Adsorption of CH4 on a Fluorinated Model NiF2 SurfaceTilen Lindič, Beate PaulusPageof 13