Eva Rauls

Professor

Eva Rauls

Contact

Telephone: 51834514

Email: eva.rauls@uis.no

Room: KE E-528

Location: Stavanger

Department

Faculty of Science and Technology

Department of Mathematics and Physics

About me

Research interests:

I am mainly using computational methods for investigating (macro-)molecular adsorbates, catalytic and electronic properties of single and selforganised molecules on various surfaces (like metals or graphitic surfaces).  The methods include both first principles and (semi-)empirical methods.

Currently, I am cooperating closely with the chemistry department on two new research projects. These projects include the study and functional design of supramolecular materials for gas sepration with a special focus on CO2-storage as well as the optimization of MOFs for separation and recycling of metals.

 

Short bio:

  • Diploma in theoretical physics, University of Paderborn, Germany (2000)

  • Dr. rer. nat. in theoretical physics, University of Paderborn, Germany (2003)

  • Feodor-Lynen-fellowship of the Alexander-von-Humboldt-Society, Aarhus (iNano), Denmark (2004-2006)

  • Post-doc and leader of independent research group “Computational materials science”, University of Paderborn, Germany (2009-2016)

  • Substitute professor of theortical physics, University of Osnabrück, (2013-2015)

  • Full professor, University of Stavanger (since 2017)

Publications

Vitenskapelige publikasjoner

Ho, Quoc Duy; Rauls, Eva

(2023)

Computational Study of the Adsorption of Small Gas Molecules on Pillar[5]arenes.

ChemistrySelect.

ISSN 2365-6549.

Volum 8.

Hefte 12.

DOI: 10.1002/slct.202204215

Ho, Quoc Duy; Rauls, Eva

(2023)

Cavity Size Effects on the Adsorption of CO2 on Pillar[n]arene Structures: A Density Functional Theory Study.

ChemistrySelect.

ISSN 2365-6549.

Volum 8.

Hefte 29.

DOI: 10.1002/slct.202302266

Ho, Quoc Duy; Rauls, Eva

(2023)

Ab initio study: Investigating the adsorption behaviors of polarized greenhouse gas molecules on pillar[5]arenes.

Materials Today Communications.

ISSN 2352-4928.

Volum 36.

DOI: 10.1016/j.mtcomm.2023.106875

Stetsovych, Vitalii; Feigl, Simon; Vranik, Radovan; Wit, Bareld; Rauls, Eva; Nejedly, Jindrich; Samal, Michal; Stary, Ivo; Müllegger, Stefan

(2022)

Towards dielectric relaxation at a single molecule scale.

Scientific Reports.

ISSN 2045-2322.

Volum 12.

DOI: 10.1038/s41598-022-06684-9

Nguyen, Nhung T. T.; Sollfrank, T.; Tegenkamp, Christoph; Rauls, Eva; Gerstmann, Uwe

(2021)

Impact of screening and relaxation onto weakly coupled two-dimensional heterostructures.

Physical review B (PRB).

ISSN 2469-9950.

Volum 103.

Hefte 20.

DOI: 10.1103/PhysRevB.103.L201408

Slawig, Diana; Gruschwitz, Markus; Gerstmann, Uwe; Rauls, Eva; Tegenkamp, Christoph

(2021)

Adsorption and reaction of PbPc on hydrogenated epitaxial graphene.

Journal of Physical Chemistry C.

ISSN 1932-7447.

Volum 125.

Hefte 36.

s.20087-20093.

DOI: 10.1021/acs.jpcc.1c06320

von Bardeleben, H. J.; Rauls, Eva; Gerstmann, Uwe

(2020)

Carbon vacancy-related centers in 3C-silicon carbide: Negative-U properties and structural transformation.

Physical review B (PRB).

ISSN 2469-9950.

Volum 101.

Hefte 18.

DOI: 10.1103/PhysRevB.101.184108

Aldahhak, H.; Paszkiewicz, M.; Rauls, Eva; Allegretti, F.; Tebi, S.; Papageorgiou, A. C.; Zhang, Y.Q.; Zhang, L; Lin, T.; Paintner, T.; Koch, R.; Schmidt, W.G.; Barth, J.V.; Schöfberger, W.; Müllegger, S.; Klappenberger, F.; Gerstmann, U.

(2018)

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.

ISSN 0947-6539.

Volum 24.

Hefte 26.

s.6787-6797.

DOI: 10.1002/chem.201705921

Paszkiewicz, Mateusz; Biktagirov, Timur; Aldahhak, Hazem; Allegretti, Francesco; Rauls, Eva; Schoefberger, Wolfgang; Schmidt, Wolf Gero; Barth, Johannes V.; Gerstmann, Uwe; Klappenberger, Florian

(2018)

Unraveling the Oxidation and Spin State of Mn−Corrole through X‐ray Spectroscopy and Quantum Chemical Analysis.

The Journal of Physical Chemistry Letters.

ISSN 1948-7185.

Volum 9.

Hefte 22.

s.6412-6420.

DOI: 10.1021/acs.jpclett.8b02525

Formidling

Bollabathini, Venkatesh; Ho, Quoc Duy; Rauls, Eva; Chavan, Sachin Maruti; Jørgensen, Kåre Bredeli

(2023)

Pillararenes - Cage Molecules with a Potential for CO2 Capture.

OKV36 Organisk kjemisk vintermøte;

2023-01-05 - 2023-01-08.

Rauls, Eva; Gerstmann, Uwe; Tegenkamp, Christoph; Nguyen, Nhung Thi Trang

(2023)

Impact of screening and relaxation on weakly coupled 2D heterostructures: implications for molecular spin-coupling.

DPG-Tagung der Deutschen Physikalischen Gesellschaft;

2023-03-26 - 2023-03-31.

Ho, Quoc Duy; Rauls, Eva

(2023)

Pillar[n]arenes for separation of small gas molecules.

VCTP48;

2023-07-30 - 2023-08-04.

Rauls, Eva; Gerstmann, Uwe; Tegenkamp, Christoph; Nguyen, Nhung Thi Trang

(2023)

Impact of screening and relaxation on weakly coupled 2D heterostructures: Implications for switchable molecular spin-coupling.

VCTP48;

2023-07-30 - 2023-08-04.

Rauls, Eva

(2022)

The interesting properties of macromolecular adsorbates.

University Seminar Bremen;

2022-03-18.

Rauls, Eva

(2022)

IMPACT OF SCREENING AND RELAXATION ON WEAKLY COUPLED 2D HETEROSTRUCTURES: IMPLICATIONS FOR SWITCHABLE MOLECULAR SPIN-COUPLING.

MolQuest;

2022-08-21 - 2022-08-26.

Rauls, Eva

(2022)

Atomistic Modelling at IMF.

Modellering -- Fakultetsseminar UiS;

2022-11-26.

Lips, Klaus; Gerstmann, Uwe; Rauls, Eva

(2021)

Operando characterization of silicon heterojunction solar cells on the nanoscale with conduction AFM and electron spin resonance.

XIX Brazil MRS Meeting IUMRS ICEM 2021;

2021-08-30 - 2021-09-03.

Rauls, Eva

(2019)

On-Surface Site-Selective Chemical Conversions
 of Free Base Corroles on Ag(111) and Manganese Centered Corroles .

MGHC19, ;

2019-12-13 - 2019-12-15.

Rauls, Eva

(2019)

Bias-controlled doping of graphene with ice: a theoretical study.

European Graphene Forum 2019;

2019-10-22 - 2019-10-25.

Rauls, Eva; Gerstmann, Uwe

(2019)

Thin ice under pressure on graphene - a theoretical NMR study.

European Graphene Forum 2019;

2019-10-22 - 2019-10-25.

Rauls, Eva

(2019)

On-surface site-selective chemical conversions - macromolecules on Ag(111) .

Trends in Nanotechnology, TNT 2019;

2019-09-30 - 2019-10-04.

Rauls, Eva

(2018)

Adsorption of Co- and Cu-Phthalocyanines on Au(100) surfaces.

ECOSS 34, European Conference on Surface Science;

2018-08-26 - 2018-08-31.

Rauls, Eva

(2018)

Identifying on-surface site-selective chemical conversions by theory-aided NEXAFS spectroscopy: Free base corroles on Ag(111).

ECOSS 34, European Conference on Surface Science;

2018-08-26 - 2018-08-31.

Rauls, Eva; Aldahhak, Hazem

(2017)

Free-base Corroles on Ag(111): Measuring and Modelling of On-surface Structural Transformations.

ECOSS 33;

2017-08-27 - 2017-09-01.