Beate Paulus

Publication Activity (10 Years)

Years Active: 2008-2023
Publications (10 Years): 9

Top Topics

Curvature Estimation

Carbon Nanotubes

Top Venues

J. Comput. Chem.

Publications

Jennifer Anders, Henrik Wiedenhaupt, Florian Kreuter, Ralf Tonner-Zech, Beate Paulus
Chemical bonding of HF, HCl, and H 2 O onto YF 3 surfaces: Quantification by first principles. J. Comput. Chem. 44 (25) (2023)
Jingjing Shao, Beate Paulus, Jean Christophe Tremblay
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications. J. Comput. Chem. 42 (21) (2021)
Frederik Bader, Tilen Lindic, Beate Paulus
A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy. J. Comput. Chem. 41 (8) (2020)
Stefan Mattsson, Beate Paulus
Density Functional Theory Calculations of Structural, Electronic, and Magnetic Properties of the 3d Metal Trifluorides MF3 (M = Ti-Ni) in the Solid State. J. Comput. Chem. 40 (11) (2019)
Julia Schacht, Johannes Horst Budau, Nicola Gaston, Beate Paulus
Aluminum oxo-fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water. J. Comput. Chem. 39 (19) (2018)
Andreas J. Achazi, Dirk Andrae, Hans-Ulrich Reissig, Beate Paulus
-oxoalkyl-substituted methyl indole-3-carboxylates - A rationale of the diastereoselectivity. J. Comput. Chem. 38 (31) (2017)
Shulai Lei, Beate Paulus, Shujuan Li, Burkhard Schmidt
Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes. J. Comput. Chem. 37 (14) (2016)
Andreas J. Achazi, Larissa K. S. von Krbek, Christoph A. Schalley, Beate Paulus
Theoretical and experimental investigation of crown/ammonium complexes in solution. J. Comput. Chem. 37 (1) (2016)
Gunter Hermann, Vincent Pohl, Jean Christophe Tremblay, Beate Paulus, Hans-Christian Hege, Axel Schild
ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data. J. Comput. Chem. 37 (16) (2016)
Edoardo Fertitta, Elena Voloshina, Beate Paulus
Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT. J. Comput. Chem. 35 (3) (2014)
Axel Schild, Beate Paulus
Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene. J. Comput. Chem. 34 (16) (2013)
Doreen Mollenhauer, Johannes Flob, Hans-Ulrich Reissig, Elena Voloshina, Beate Paulus
Accurate quantum-chemical description of gold complexes with pyridine and its derivatives. J. Comput. Chem. 32 (9) (2011)
Elena Voloshina, Beate Paulus
Cohesive properties of CeN and LaN from first principles. J. Comput. Chem. 29 (13) (2008)