Cohesive properties of CeN and LaN from first principles. - Elena Voloshina; Beate Paulus (J. Comput. Chem., 2008)

Accurate quantum-chemical description of gold complexes with pyridine and its derivatives. - Doreen Mollenhauer; Johannes Flob; Hans-Ulrich Reissig; Elena Voloshina; Beate Paulus (J. Comput. Chem., 2011)

Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene. - Axel Schild; Beate Paulus (J. Comput. Chem., 2013)

Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT. - Edoardo Fertitta; Elena Voloshina; Beate Paulus (J. Comput. Chem., 2014)

Theoretical and experimental investigation of crown/ammonium complexes in solution. - Andreas J. Achazi; Larissa K. S. von Krbek; Christoph A. Schalley; Beate Paulus (J. Comput. Chem., 2016)

ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data. - Gunter Hermann; Vincent Pohl; Jean Christophe Tremblay; Beate Paulus; Hans-Christian Hege; Axel Schild (J. Comput. Chem., 2016)

Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes. - Shulai Lei; Beate Paulus; Shujuan Li; Burkhard Schmidt 001 (J. Comput. Chem., 2016)

A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates - A rationale of the diastereoselectivity. - Andreas J. Achazi; Dirk Andrae; Hans-Ulrich Reissig; Beate Paulus (J. Comput. Chem., 2017)

Aluminum oxo-fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water. - Julia Schacht; Johannes Horst Budau; Nicola Gaston; Beate Paulus (J. Comput. Chem., 2018)

Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti-Ni) in the Solid State. - Stefan Mattsson; Beate Paulus (J. Comput. Chem., 2019)

A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy. - Frederik Bader; Tilen Lindic; Beate Paulus (J. Comput. Chem., 2020)

Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications. - Jingjing Shao; Beate Paulus; Jean Christophe Tremblay (J. Comput. Chem., 2021)

Chemical bonding of HF, HCl, and H 2 O onto YF 3 surfaces: Quantification by first principles. - Jennifer Anders; Henrik Wiedenhaupt; Florian Kreuter; Ralf Tonner-Zech; Beate Paulus (J. Comput. Chem., 2023)