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2020 – today
- 2023
[j13]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): 1986-1997 (2023)- 2021
- [j12]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): 1475-1485 (2021) - 2020
- [j11]Frederik Bader, Tilen Lindic, Beate Paulus:
A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy. J. Comput. Chem. 41(8): 751-758 (2020)
2010 – 2019
- 2019
- [j10]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): 1190-1197 (2019) - 2018
- [j9]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): 1208-1214 (2018) - 2017
- [j8]Andreas J. Achazi, Dirk Andrae, Hans-Ulrich Reissig, Beate Paulus:
A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates - A rationale of the diastereoselectivity. J. Comput. Chem. 38(31): 2693-2700 (2017) - 2016
- [j7]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): 18-24 (2016) - [j6]Shulai Lei, Beate Paulus, Shujuan Li, Burkhard Schmidt:
Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes. J. Comput. Chem. 37(14): 1313-1320 (2016) - [j5]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): 1511-1520 (2016) - 2014
- [j4]Edoardo Fertitta, Elena Voloshina, Beate Paulus:
Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT. J. Comput. Chem. 35(3): 204-213 (2014) - 2013
- [j3]Axel Schild, Beate Paulus:
Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene. J. Comput. Chem. 34(16): 1393-1397 (2013) - 2011
- [j2]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): 1839-1845 (2011)
2000 – 2009
- 2008
- [j1]Elena Voloshina, Beate Paulus:
Cohesive properties of CeN and LaN from first principles. J. Comput. Chem. 29(13): 2107-2112 (2008)
Coauthor Index
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