Beate Paulus

Orcid: 0000-0002-9834-4949

According to our database1, Beate Paulus authored at least 13 papers between 2008 and 2023.

Collaborative distances:
  • Dijkstra number2 of five.
  • Erdős number3 of five.

Timeline

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Bibliography

2023
Chemical bonding of HF, HCl, and H 2 O onto YF 3 surfaces: Quantification by first principles.
J. Comput. Chem., 2023

2021
Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications.
J. Comput. Chem., 2021

2020
A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy.
J. Comput. Chem., 2020

2019
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., 2019

2018
Aluminum oxo-fluoride clusters: A first principle investigation of stability, synthetic considerations, and the interaction with water.
J. Comput. Chem., 2018

2017
A computational study of samarium diiodide-induced cyclizations of <i>N</i>-oxoalkyl-substituted methyl indole-3-carboxylates - A rationale of the diastereoselectivity.
J. Comput. Chem., 2017

2016
Curvature-dependent adsorption of water inside and outside armchair carbon nanotubes.
J. Comput. Chem., 2016

ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data.
J. Comput. Chem., 2016

Theoretical and experimental investigation of crown/ammonium complexes in solution.
J. Comput. Chem., 2016

2014
Adsorption of multivalent alkylthiols on Au(111) surface: Insights from DFT.
J. Comput. Chem., 2014

2013
Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene.
J. Comput. Chem., 2013

2011
Accurate quantum-chemical description of gold complexes with pyridine and its derivatives.
J. Comput. Chem., 2011

2008
Cohesive properties of CeN and LaN from first principles.
J. Comput. Chem., 2008


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