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List of works by Beate Paulus

A Divalent Pentastable Redox-Switchable Donor-Acceptor Rotaxane

scientific article published on 9 January 2017

A Validation of Cluster Modeling in the Description of Matrix Isolation Spectroscopy

scientific article published on 05 December 2019

A computational study of samarium diiodide-induced cyclizations of N-oxoalkyl-substituted methyl indole-3-carboxylates-A rationale of the diastereoselectivity.

scientific article published on 2 September 2017

A pair potential modeling study of F<sub>3</sub><sup>-</sup> in neon matrices

scientific article published on 21 December 2020

A theoretical study on the binding and electrolytic splitting of hydrogen fluoride on Ni(111) and Ni(211)

scientific article published on 01 February 2020

Accurate quantum-chemical description of gold complexes with pyridine and its derivatives

scientific article published on 5 April 2011

Adsorption Behavior of 4-Methoxypyridine on Gold Nanoparticles

scientific article published on 04 May 2011

Adsorption of multivalent alkylthiols on Au(111) surface: insights from DFT.

scientific article published on 18 November 2013

Allosteric and Chelate Cooperativity in Divalent Crown Ether/Ammonium Complexes with Strong Binding Enhancement.

scientific article published on 13 September 2016

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

scientific article published on 21 February 2018

An aryl-fused redox-active tetrathiafulvalene with enhanced mixed-valence and radical-cation dimer stabilities

scientific article published on 29 March 2018

Application of the method of increments to the adsorption of CO on the CeO2(110) surface

scientific article published on 01 June 2008

Attosecond angular flux of partial charges on the carbon atoms of benzene in non-aromatic excited state

scientific article published in September 2017

Charge transfer via the dative N-B bond and dihydrogen contacts. Experimental and theoretical electron density studies of small Lewis acid-base adducts

scientific article published in September 2010

Chiroptical inversion of a planar chiral redox-switchable rotaxane

scientific article published on 04 September 2019

Cohesive properties of CeN and LaN from first principles.

scientific article published in October 2008

Cyanographone and isocyanographone - Two asymmetrically functionalized graphene pseudohalides and their potential use in chemical sensing.

scientific article published in February 2018

Dense or porous packing? Two-dimensional self-assembly of star-shaped mono-, bi-, and terpyridine derivatives

scientific article published on 4 February 2015

Diaminodicyanoquinones: Fluorescent Dyes with High Dipole Moments and Electron-Acceptor Properties

scientific article published on 07 May 2019

Dipole-Induced Transition Orbitals --- A Novel Tool for Investigating Optical Transitions in Extended Systems

scientific article published on 06 November 2018

Electron Density Dynamics in the Electronic Ground State: Motion Along the Kekulé Mode of Benzene ⬇️

scientific article published on August 2, 2012

Electron correlation contribution to the physisorption of CO on MgF2(110)

scientific article published on 01 March 2012

Electron-Nuclear Motion in the Cope Rearrangement of Semibullvalene: Ever Synchronous?

scientific article published on 4 June 2013

Electronic Origin of the Structural Anomalies of Zinc and Cadmium

Electronic fluxes during large amplitude vibrations of single, double and triple bonds.

scientific article published on 17 October 2012

Electronic quantum fluxes during pericyclic reactions exemplified for the Cope rearrangement of semibullvalene.

scientific article published on 25 January 2011

Embedding procedure for ab initio correlation calculations in group II metals

scientific article published on 01 April 2007

Erratum: Electronic Origin of the Structural Anomalies of Zinc and Cadmium

scholarly article published in Journal of inorganic and general chemistry

First principle investigation of the linker length effects on the thermodynamics of divalent pseudorotaxanes

scientific article

Following Adsorbed Intermediates on a Platinum Gas Diffusion Electrode in H<sub>3</sub>PO<sub>3</sub>-Containing Electrolytes Using In Situ X-ray Absorption Spectroscopy

scientific article published in 2022

Gating the photochromism of an azobenzene by strong host-guest interactions in a divalent pseudo[2]rotaxane.

scientific article published in June 2015

Graphene Layer Morphology as an Indicator of the Metal Alloy Formation at the Interface

scientific article published on 09 December 2020

Graphene on ferromagnetic surfaces and its functionalization with water and ammonia

scientific article

Halogenated benzene cation radicals.

scientific article published on 4 April 2012

Hydration Effects Turn a Highly Stretched Polymer from an Entropic into an Energetic Spring.

scientific article published on 15 December 2016

Influence of electronic correlations on the ground-state properties of cerium dioxide

scientific article published on 01 June 2006

Low-temperature formation of cubic β-PbF2: precursor-based synthesis and first-principles phase stability study

scientific article published on 21 February 2011

Metal-Assisted and Solvent-Mediated Synthesis of Two-Dimensional Triazine Structures on Gram Scale

scientific article published on 27 June 2020

Method of increments for the halogen molecular crystals: Cl, Br, and I.

scientific article published in September 2014

Multidirectional Angular Electronic Flux during Adiabatic Attosecond Charge Migration in Excited Benzene

scientific article published on 5 April 2016

Multiple minima on the energy landscape of elemental zinc: a wave function based ab initio study

scientific article published on 06 June 2008

Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene ⬇️

scientific article published on March 18, 2013

Naphthocage: A Flexible yet Extremely Strong Binder for Singly Charged Organic Cations

scientific article published on 28 February 2019

ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data ⬇️

scientific article published on 4 April 2016

On the physisorption of water on graphene: a CCSD(T) study

scientific article published on 31 May 2011

Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications

scientific article published on 30 January 2017

Quantum Well States for Graphene Spin-Texture Engineering

scientific article published on 12 February 2020

Quantum control of electronic fluxes during adiabatic attosecond charge migration in degenerate superposition states of benzene

scientific article published in January 2017

Scalable Production of Nanographene and Doping via Nondestructive Covalent Functionalization

scientific article published on 18 February 2019

Strong 1D localization and highly anisotropic electron-hole masses in heavy-halogen functionalized graphenes ⬇️

scientific article published in September 2016

Structural and electronic properties of graphene nanoflakes on Au(111) and Ag(111).

scientific article

Substitution pattern controlled aggregation-induced emission in donor-acceptor-donor dyes with one and two propeller-like triphenylamine donors

scientific article published on 17 June 2020

Switchable synchronisation of pirouetting motions in a redox-active [3]rotaxane

scientific article published on 14 November 2018

The Delicate Balance of Preorganisation and Adaptability in Multiply Bonded Host-Guest Complexes.

scientific article

The graphene/n-Ge(110) interface: structure, doping, and electronic properties.

scientific article published on 16 March 2018

Theoretical and experimental investigation of crown/ammonium complexes in solution.

scientific article published on 13 April 2015

To Anion-π or not to Anion-π: The Case of Anion-Binding to Divalent Fluorinated Pyridines in the Gas Phase

scientific article published on 26 July 2018

Understanding the hcp anisotropy in Cd and Zn: the role of electron correlation in determining the potential energy surface

scientific article published on 21 October 2009

Wavefunction-based electron correlation methods for solids ⬇️

scientific article published on February 28, 2012

Weak interactions in Graphane/BN systems under static electric fields—A periodic ab-initio study

scientific article published in April 2015

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