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

John Senith Ravishan Fernando; Venkatesh Bollabathini; Quoc Duy Ho; Kåre Bredeli Jørgensen; Eva Rauls; Sachin Maruti Chavan (2025) Adaptive per-hydroxy pillar[5]arene-based frameworks for selective CO2 adsorption under humid conditions. I: Microporous and Mesoporous Materials. ISSN 1387-1811. Volum 403. DOI: 10.1016/j.micromeso.2025.114022

Quoc Duy Ho; Eva Rauls (2023) Computational Study of the Adsorption of Small Gas Molecules on Pillar[5]arenes. I: ChemistrySelect. Online ISSN 2365-6549. Volum 8. DOI: 10.1002/slct.202204215

Quoc Duy Ho; Eva Rauls (2023) Ab initio study: Investigating the adsorption behaviors of polarized greenhouse gas molecules on pillar[5]arenes. I: Materials Today Communications. Online ISSN 2352-4928. Volum 36. DOI: 10.1016/j.mtcomm.2023.106875

Vitalii Stetsovych; Simon Feigl; Radovan Vranik; Bareld Wit; Eva Rauls; Jindrich Nejedly; Michal Samal; Ivo Stary; Stefan Müllegger (2022) Towards dielectric relaxation at a single molecule scale. I: Scientific Reports. Online ISSN 2045-2322. Volum 12. DOI: 10.1038/s41598-022-06684-9

Diana Slawig; Markus Gruschwitz; Uwe Gerstmann; Eva Rauls; Christoph Tegenkamp (2021) Adsorption and reaction of PbPc on hydrogenated epitaxial graphene. I: Journal of Physical Chemistry C. ISSN 1932-7447. Volum 125. s.20087-20093. DOI: 10.1021/acs.jpcc.1c06320

Nhung T. T. Nguyen; T. Sollfrank; Christoph Tegenkamp; Eva Rauls; Uwe Gerstmann (2021) Impact of screening and relaxation onto weakly coupled two-dimensional heterostructures. I: Physical review B (PRB). ISSN 2469-9950. Volum 103. DOI: 10.1103/PhysRevB.103.L201408

H. J. von Bardeleben; Eva Rauls; Uwe Gerstmann (2020) Carbon vacancy-related centers in 3C-silicon carbide: Negative-U properties and structural transformation. I: Physical review B (PRB). ISSN 2469-9950. Volum 101. DOI: 10.1103/PhysRevB.101.184108

Mateusz Paszkiewicz; Timur Biktagirov; Hazem Aldahhak; Francesco Allegretti; Eva Rauls; Wolfgang Schoefberger; Wolf Gero Schmidt; Johannes V. Barth; Uwe Gerstmann; Florian Klappenberger (2018) Unraveling the Oxidation and Spin State of Mn−Corrole through X‐ray Spectroscopy and Quantum Chemical Analysis. I: The Journal of Physical Chemistry Letters. Online ISSN 1948-7185. Volum 9. s.6412-6420. DOI: 10.1021/acs.jpclett.8b02525

H. Aldahhak; M. Paszkiewicz; Eva Rauls; F. Allegretti; S. Tebi; A. C. Papageorgiou; Y.Q. Zhang; L Zhang; T. Lin; T. Paintner; R. Koch; W.G. Schmidt; J.V. Barth; W. Schöfberger; S. Müllegger; F. Klappenberger; U. Gerstmann (2018) Identifying on-surface site-selective chemical conversions by theory-aided NEXAFS spectroscopy: The case of free-base corroles on Ag(111). I: Chemistry - A European Journal. ISSN 0947-6539. Volum 24. s.6787-6797. DOI: 10.1002/chem.201705921

Formidling

Quoc Duy Ho; Eva Rauls (2025) Pillararenes for efficient CO₂ capture: A DFT study of adsorption mechanisms. International Conference on Carbon Dioxide Utilization 22nd; 2025-06-23 - 2025-06-27.

Eva Rauls (2024) Effects of Functional Groups on the Adsorption of CO2 in Pillar[5]arenes. the 3rd French Supramolecular Chemistry Congress; 2024-04-15 - 2024-04-17.

Venkatesh Bollabathini; Quoc Duy Ho; Eva Rauls; Sachin Maruti Chavan; Kåre Bredeli Jørgensen (2024) Pillararenes – Cage Molecules with a Potential for CO2 Capture. 1st LUCES global action meeting; 2024-04-18 - 2024-04-19.

Quoc Duy Ho; Eva Rauls (2024) Effects of Functional Groups on the Adsorption of CO2 in Pillar[5]arenes. 3rd French Supramolecular Chemistry Congress; 2024-05-15 - 2024-05-17.

Eva Rauls; Uwe Gerstmann; Christoph Tegenkamp; Nhung Thi Trang Nguyen (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.

Quoc Duy Ho; Eva Rauls (2023) Pillar[n]arenes for separation of small gas molecules. VCTP48; 2023-07-30 - 2023-08-04.

Eva Rauls; Uwe Gerstmann; Christoph Tegenkamp; Nhung Thi Trang Nguyen (2023) Impact of screening and relaxation on weakly coupled 2D heterostructures: Implications for switchable molecular spin-coupling. VCTP48; 2023-07-30 - 2023-08-04.

Venkatesh Bollabathini; Quoc Duy Ho; Eva Rauls; Sachin Maruti Chavan; Kåre Bredeli Jørgensen (2023) Pillararenes - Cage Molecules with a Potential for CO2 Capture. OKV36 Organisk kjemisk vintermøte; 2023-01-05 - 2023-01-08.

Eva Rauls (2022) Atomistic Modelling at IMF. Modellering -- Fakultetsseminar UiS; 2022-11-26.

Eva Rauls (2022) IMPACT OF SCREENING AND RELAXATION ON WEAKLY COUPLED 2D HETEROSTRUCTURES: IMPLICATIONS FOR SWITCHABLE MOLECULAR SPIN-COUPLING. MolQuest; 2022-08-21 - 2022-08-26.

Eva Rauls (2022) The interesting properties of macromolecular adsorbates. University Seminar Bremen; 2022-03-18.

Klaus Lips; Uwe Gerstmann; Eva Rauls (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.

Eva Rauls (2019) Bias-controlled doping of graphene with ice: a theoretical study. European Graphene Forum 2019; 2019-10-22 - 2019-10-25.

Eva Rauls (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.

Eva Rauls (2019) On-surface site-selective chemical conversions - macromolecules on Ag(111). Trends in Nanotechnology, TNT 2019; 2019-09-30 - 2019-10-04.

Eva Rauls; Uwe Gerstmann (2019) Thin ice under pressure on graphene - a theoretical NMR study. European Graphene Forum 2019; 2019-10-22 - 2019-10-25.

Eva Rauls (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.

Eva Rauls (2018) Adsorption of Co- and Cu-Phthalocyanines on Au(100) surfaces. ECOSS 34, European Conference on Surface Science; 2018-08-26 - 2018-08-31.

Eva Rauls; Hazem Aldahhak (2017) Free-base Corroles on Ag(111): Measuring and Modelling of On-surface Structural Transformations. ECOSS 33; 2017-08-27 - 2017-09-01.

Source: Nasjonalt vitenarkiv