E. Rauls

Engineering · Physical Sciences

34h-index4.8kcitations151works4.02yr avg
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Research Topics

Silicon Carbide Semiconductor Technologies(40), Semiconductor materials and devices(35), Molecular Junctions and Nanostructures(30), Surface Chemistry and Catalysis(29), Advanced Chemical Physics Studies(22)

Publications151 total

Adaptive per-hydroxy pillar[5]arene-based frameworks for selective CO₂ adsorption under humid conditions
SSRN Electronic Journal·2025Open Access
Investigations of Functional Groups Effect on CO <sub>2</sub> Adsorption on Pillar[5]arenes Using Density Functional Theory Calculations
ChemistrySelect·2024· 8 citedOpen Access
Ab initio study: Investigating the adsorption behaviors of polarized greenhouse gas molecules on pillar[5]arenes
Materials Today Communications·2023· 9 citedOpen Access
Cavity Size Effects on the Adsorption of CO <sub>2</sub> on Pillar[n]arene Structures: A Density Functional Theory Study
ChemistrySelect·2023· 10 citedOpen Access
Computational Study of the Adsorption of Small Gas Molecules on Pillar[5]arenes
ChemistrySelect·2023· 3 citedOpen Access
Towards dielectric relaxation at a single molecule scale
Scientific Reports·2022· 4 citedOpen Access
Towards Dielectric Relaxation At A Single Molecule Scale
Research Square (Research Square)·2021Open Access
Adsorption and Reaction of PbPc on Hydrogenated Epitaxial Graphene
The Journal of Physical Chemistry C·2021· 1 cited
Impact of screening and relaxation on weakly coupled two-dimensional heterostructures
Physical review. B./Physical review. B·2021· 3 cited
Impact of screening and relaxation onto weakly coupled 2D heterostructures
arXiv (Cornell University)·2021Open Access
Carbon vacancy-related centers in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mn>3</mml:mn><mml:mi>C</mml:mi></mml:math>-silicon carbide: Negative-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi>U</mml:mi></mml:math> properties and structural transformation
Physical review. B./Physical review. B·2020· 12 cited
Unraveling the Oxidation and Spin State of Mn–Corrole through X-ray Spectroscopy and Quantum Chemical Analysis
The Journal of Physical Chemistry Letters·2018· 17 cited
Identifying On‐Surface Site‐Selective Chemical Conversions by Theory‐Aided NEXAFS Spectroscopy: The Case of Free‐Base Corroles on Ag(111)
Chemistry - A European Journal·2018· 8 cited
Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I–type-II transition of natural band offsets in nonpolar zinc-blende<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Al</mml:mi><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mi>Ga</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:mi mathvariant="normal">N</mml:mi><mml:mo>/</mml:mo><mml:msub><mml:mi>Al</mml:mi><mml:mi>y</mml:mi></mml:msub><mml:msub><mml:mi>Ga</mml:mi><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>y</mml:mi></mml:mrow></mml:msub><mml:mi mathvariant="normal">N</mml:mi></mml:mrow></mml:math>composites
Physical review. B./Physical review. B·2017· 20 cited
On-Surface Site-Selective Cyclization of Corrole Radicals
ACS Nano·2017· 26 cited
X-ray Spectroscopy of Thin Film Free-Base Corroles: A Combined Theoretical and Experimental Characterization
The Journal of Physical Chemistry C·2017· 13 cited
Consistent Atomic Geometries and Electronic Structure of Five Phases of Potassium Niobate from Density-Functional Theory
Advances in Materials Science and Engineering·2017· 25 citedOpen Access
NV centers in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>3</mml:mn><mml:mi>C</mml:mi><mml:mo>,</mml:mo><mml:mn>4</mml:mn><mml:mi>H</mml:mi></mml:mrow></mml:math>, and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>6</mml:mn><mml:mi>H</mml:mi></mml:mrow></mml:math>silicon carbide: A variable platform for solid-state qubits and nanosensors
Physical review. B./Physical review. B·2016· 109 cited
Evidence for near-infrared photoluminescence of nitrogen vacancy centers in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>4</mml:mn><mml:mi>H</mml:mi><mml:mtext>-SiC</mml:mtext></mml:mrow></mml:math>
Physical review. B./Physical review. B·2016· 79 citedOpen Access
Temperature-Dependent Hole Mobility and Its Limit in Crystal-Phase P3HT Calculated from First Principles
The Journal of Physical Chemistry B·2016· 11 cited
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Frequent Co-authors

W. G. Schmidt(22), U. Gerstmann(13), Thomas Frauenheim(10), M. Landmann(9), Flemming Besenbacher(9), Bjørk Hammer(5), Wolfgang Schöfberger(5), Stefan Müllegger(5), R. Koch(5), Hazem Aldahhak(5), S. Greulich‐Weber(5), H. Overhof(5), Liv Hornekær(4), Wei Xu(4), I. Stensgaard(4), Erik Lægsgaard(4), Trolle R. Linderoth(4), Florian Klappenberger(4), Johannes V. Barth(4), Mingdong Dong(4)