Publications by Tags

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

“First-Principles” Kinetic Monte Carlo simulations revisited: CO oxidation over RuO₂(110) F. Hess, A. Farkas, A.P. Seitsonen, H. Over. J. Comp. Chem. 33 (2012) 757-766. 10.1002/jcc.22902

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO₂(110) A. Farkas, F. Hess, H. Over. J. Phys. Chem. C. 116 (2012) 581-591. 10.1021/jp204703p

Reactivation of CeO₂-based Catalysts in the HCl Oxidation Reaction: In situ Quantification of the Degree of Chlorination and Kinetic Modeling Y.Sun, F. Hess, I. Djerdj, Z. Wang, T. Weber, Y.Guo, B.M. Smarsly, and H. Over. ChemCatChem 12 (2020) 5511. 10.1002/cctc.202000907

Catalytic Stability Studies Employing Dedicated Model Catalysts F. Hess, B.M. Smarsly, and H. Over. Acc. Chem. Res. 52 (2020) 380-389. 10.1021/acs.accounts.9b00467

Catalytic HCl oxidation reaction: Stabilizing efect of Zr-doping on CeO₂ nano-rods C. Li, Y. Sun, F. Hess, I. Djerdj, J. Sann, P. Vöpel, P. Cop, Y. Guo, B.M. Smarsly, H. Over. Appl. Catal. B 239 (2018) 628-635. 10.1016/j.apcatb.2018.08.047

The stabilizing effect of water and high reaction temperatures on the CeO₂-catalyst in the harsh HCl oxidation reaction C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262. 10.1016/j.jcat.2017.11.019

Electrospun Metal Oxide Nanofibres for the Assessment of Catalyst Morphological Stability under Harsh Reaction Conditions C.H. Kanzler, S. Urban, K. Zalewska-Wierzbicka, F. Hess, S. Rohrlack, C. Wessel, R. Ostermann, J.P. Hofmann, H. Over. Chem. Cat. Chem. 5 (2013) 2621-2626. 10.1002/cctc.201300301

Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions F. Hess. ACS Catal. 12 (2022) 497–511. 10.1021/acscatal.1c04487

Reactivation of CeO₂-based Catalysts in the HCl Oxidation Reaction: In situ Quantification of the Degree of Chlorination and Kinetic Modeling Y.Sun, F. Hess, I. Djerdj, Z. Wang, T. Weber, Y.Guo, B.M. Smarsly, and H. Over. ChemCatChem 12 (2020) 5511. 10.1002/cctc.202000907

Catalytic Stability Studies Employing Dedicated Model Catalysts F. Hess, B.M. Smarsly, and H. Over. Acc. Chem. Res. 52 (2020) 380-389. 10.1021/acs.accounts.9b00467

Catalytic HCl oxidation reaction: Stabilizing efect of Zr-doping on CeO₂ nano-rods C. Li, Y. Sun, F. Hess, I. Djerdj, J. Sann, P. Vöpel, P. Cop, Y. Guo, B.M. Smarsly, H. Over. Appl. Catal. B 239 (2018) 628-635. 10.1016/j.apcatb.2018.08.047

The stabilizing effect of water and high reaction temperatures on the CeO₂-catalyst in the harsh HCl oxidation reaction C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262. 10.1016/j.jcat.2017.11.019

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

Electrospun Metal Oxide Nanofibres for the Assessment of Catalyst Morphological Stability under Harsh Reaction Conditions C.H. Kanzler, S. Urban, K. Zalewska-Wierzbicka, F. Hess, S. Rohrlack, C. Wessel, R. Ostermann, J.P. Hofmann, H. Over. Chem. Cat. Chem. 5 (2013) 2621-2626. 10.1002/cctc.201300301

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

Adsorption of chlorine on Ru(0001)—A combined density functional theory and quantitative low energy electron diffraction study J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over. Surf. Sci. 606 (2012) 297-304. 10.1016/j.susc.2011.10.010

Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions F. Hess. ACS Catal. 12 (2022) 497–511. 10.1021/acscatal.1c04487

Reactivation of CeO₂-based Catalysts in the HCl Oxidation Reaction: In situ Quantification of the Degree of Chlorination and Kinetic Modeling Y.Sun, F. Hess, I. Djerdj, Z. Wang, T. Weber, Y.Guo, B.M. Smarsly, and H. Over. ChemCatChem 12 (2020) 5511. 10.1002/cctc.202000907

Catalytic Stability Studies Employing Dedicated Model Catalysts F. Hess, B.M. Smarsly, and H. Over. Acc. Chem. Res. 52 (2020) 380-389. 10.1021/acs.accounts.9b00467

Catalytic HCl oxidation reaction: Stabilizing efect of Zr-doping on CeO₂ nano-rods C. Li, Y. Sun, F. Hess, I. Djerdj, J. Sann, P. Vöpel, P. Cop, Y. Guo, B.M. Smarsly, H. Over. Appl. Catal. B 239 (2018) 628-635. 10.1016/j.apcatb.2018.08.047

The stabilizing effect of water and high reaction temperatures on the CeO₂-catalyst in the harsh HCl oxidation reaction C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262. 10.1016/j.jcat.2017.11.019

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

Electrospun Metal Oxide Nanofibres for the Assessment of Catalyst Morphological Stability under Harsh Reaction Conditions C.H. Kanzler, S. Urban, K. Zalewska-Wierzbicka, F. Hess, S. Rohrlack, C. Wessel, R. Ostermann, J.P. Hofmann, H. Over. Chem. Cat. Chem. 5 (2013) 2621-2626. 10.1002/cctc.201300301

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

Adsorption of chlorine on Ru(0001)—A combined density functional theory and quantitative low energy electron diffraction study J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over. Surf. Sci. 606 (2012) 297-304. 10.1016/j.susc.2011.10.010

Efficient implementation of Cluster Expansion models in surface Kinetic Monte Carlo simulations with lateral interactions: Subtraction Schemes, Supersites and the Supercluster Contraction F. Hess. J. Comp. Chem. 40 (2019) 2664– 2676. 10.1002/jcc.26041

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

“First-Principles” Kinetic Monte Carlo simulations revisited: CO oxidation over RuO₂(110) F. Hess, A. Farkas, A.P. Seitsonen, H. Over. J. Comp. Chem. 33 (2012) 757-766. 10.1002/jcc.22902

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO₂(110) A. Farkas, F. Hess, H. Over. J. Phys. Chem. C. 116 (2012) 581-591. 10.1021/jp204703p

Adsorption of chlorine on Ru(0001)—A combined density functional theory and quantitative low energy electron diffraction study J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over. Surf. Sci. 606 (2012) 297-304. 10.1016/j.susc.2011.10.010

Adsorption of chlorine on Ru(0001)—A combined density functional theory and quantitative low energy electron diffraction study J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over. Surf. Sci. 606 (2012) 297-304. 10.1016/j.susc.2011.10.010

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO₂(110) A. Farkas, F. Hess, H. Over. J. Phys. Chem. C. 116 (2012) 581-591. 10.1021/jp204703p

Adsorption of chlorine on Ru(0001)—A combined density functional theory and quantitative low energy electron diffraction study J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over. Surf. Sci. 606 (2012) 297-304. 10.1016/j.susc.2011.10.010

Evidence of a Tetrahedrally Coordinated RuO₄ Surface Complex on RuO₂(100): Density Functional Theory and Beyond F. Hess, S. Rohrlack, M. Knapp, and H. Over. J. Phys. Chem. C 126 (2022) 946-956. 10.1021/acs.jpcc.1c08787

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

Electrospun Metal Oxide Nanofibres for the Assessment of Catalyst Morphological Stability under Harsh Reaction Conditions C.H. Kanzler, S. Urban, K. Zalewska-Wierzbicka, F. Hess, S. Rohrlack, C. Wessel, R. Ostermann, J.P. Hofmann, H. Over. Chem. Cat. Chem. 5 (2013) 2621-2626. 10.1002/cctc.201300301

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

“First-Principles” Kinetic Monte Carlo simulations revisited: CO oxidation over RuO₂(110) F. Hess, A. Farkas, A.P. Seitsonen, H. Over. J. Comp. Chem. 33 (2012) 757-766. 10.1002/jcc.22902

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO₂(110) A. Farkas, F. Hess, H. Over. J. Phys. Chem. C. 116 (2012) 581-591. 10.1021/jp204703p

Precipitation of dopants on acceptor-doped LaMnO_3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La_0.75Sr_0.25MnO₃(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO₃ D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563. 10.1021/jacs.9b13040

Solid Oxide Fuel Cell Materials and Interfaces F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham. 10.1007/978-3-319-50257-1_132-1

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO₂(110) A. Farkas, F. Hess, H. Over. J. Phys. Chem. C. 116 (2012) 581-591. 10.1021/jp204703p

Efficient implementation of Cluster Expansion models in surface Kinetic Monte Carlo simulations with lateral interactions: Subtraction Schemes, Supersites and the Supercluster Contraction F. Hess. J. Comp. Chem. 40 (2019) 2664– 2676. 10.1002/jcc.26041

Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions F. Hess. ACS Catal. 12 (2022) 497–511. 10.1021/acscatal.1c04487

The stabilizing effect of water and high reaction temperatures on the CeO₂-catalyst in the harsh HCl oxidation reaction C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262. 10.1016/j.jcat.2017.11.019

Evidence of a Tetrahedrally Coordinated RuO₄ Surface Complex on RuO₂(100): Density Functional Theory and Beyond F. Hess, S. Rohrlack, M. Knapp, and H. Over. J. Phys. Chem. C 126 (2022) 946-956. 10.1021/acs.jpcc.1c08787

Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions F. Hess. ACS Catal. 12 (2022) 497–511. 10.1021/acscatal.1c04487

Precipitation of dopants on acceptor-doped LaMnO_3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Reactivation of CeO₂-based Catalysts in the HCl Oxidation Reaction: In situ Quantification of the Degree of Chlorination and Kinetic Modeling Y.Sun, F. Hess, I. Djerdj, Z. Wang, T. Weber, Y.Guo, B.M. Smarsly, and H. Over. ChemCatChem 12 (2020) 5511. 10.1002/cctc.202000907

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La_0.75Sr_0.25MnO₃(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

Catalytic Stability Studies Employing Dedicated Model Catalysts F. Hess, B.M. Smarsly, and H. Over. Acc. Chem. Res. 52 (2020) 380-389. 10.1021/acs.accounts.9b00467

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO₃ D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563. 10.1021/jacs.9b13040

Solid Oxide Fuel Cell Materials and Interfaces F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham. 10.1007/978-3-319-50257-1_132-1

Catalytic HCl oxidation reaction: Stabilizing efect of Zr-doping on CeO₂ nano-rods C. Li, Y. Sun, F. Hess, I. Djerdj, J. Sann, P. Vöpel, P. Cop, Y. Guo, B.M. Smarsly, H. Over. Appl. Catal. B 239 (2018) 628-635. 10.1016/j.apcatb.2018.08.047

The stabilizing effect of water and high reaction temperatures on the CeO₂-catalyst in the harsh HCl oxidation reaction C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262. 10.1016/j.jcat.2017.11.019

Electrospun Metal Oxide Nanofibres for the Assessment of Catalyst Morphological Stability under Harsh Reaction Conditions C.H. Kanzler, S. Urban, K. Zalewska-Wierzbicka, F. Hess, S. Rohrlack, C. Wessel, R. Ostermann, J.P. Hofmann, H. Over. Chem. Cat. Chem. 5 (2013) 2621-2626. 10.1002/cctc.201300301

Efficient implementation of Cluster Expansion models in surface Kinetic Monte Carlo simulations with lateral interactions: Subtraction Schemes, Supersites and the Supercluster Contraction F. Hess. J. Comp. Chem. 40 (2019) 2664– 2676. 10.1002/jcc.26041

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

Evidence of a Tetrahedrally Coordinated RuO₄ Surface Complex on RuO₂(100): Density Functional Theory and Beyond F. Hess, S. Rohrlack, M. Knapp, and H. Over. J. Phys. Chem. C 126 (2022) 946-956. 10.1021/acs.jpcc.1c08787

Precipitation of dopants on acceptor-doped LaMnO_3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La_0.75Sr_0.25MnO₃(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO₃ D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563. 10.1021/jacs.9b13040

Solid Oxide Fuel Cell Materials and Interfaces F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham. 10.1007/978-3-319-50257-1_132-1

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Efficient implementation of Cluster Expansion models in surface Kinetic Monte Carlo simulations with lateral interactions: Subtraction Schemes, Supersites and the Supercluster Contraction F. Hess. J. Comp. Chem. 40 (2019) 2664– 2676. 10.1002/jcc.26041

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

Experiment-Based Kinetic Monte Carlo Simulations: CO Oxidation over RuO₂(110) A. Farkas, F. Hess, H. Over. J. Phys. Chem. C. 116 (2012) 581-591. 10.1021/jp204703p

Precipitation of dopants on acceptor-doped LaMnO_3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La_0.75Sr_0.25MnO₃(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO₃ D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563. 10.1021/jacs.9b13040

Solid Oxide Fuel Cell Materials and Interfaces F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham. 10.1007/978-3-319-50257-1_132-1

Precipitation of dopants on acceptor-doped LaMnO_3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La_0.75Sr_0.25MnO₃(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO₃ D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563. 10.1021/jacs.9b13040

Solid Oxide Fuel Cell Materials and Interfaces F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham. 10.1007/978-3-319-50257-1_132-1

Is There a Stable Deacon Catalyst? Computational Screening Approach for the Stability of Oxide Catalysts under Harsh Conditions F. Hess. ACS Catal. 12 (2022) 497–511. 10.1021/acscatal.1c04487

Reactivation of CeO₂-based Catalysts in the HCl Oxidation Reaction: In situ Quantification of the Degree of Chlorination and Kinetic Modeling Y.Sun, F. Hess, I. Djerdj, Z. Wang, T. Weber, Y.Guo, B.M. Smarsly, and H. Over. ChemCatChem 12 (2020) 5511. 10.1002/cctc.202000907

Catalytic Stability Studies Employing Dedicated Model Catalysts F. Hess, B.M. Smarsly, and H. Over. Acc. Chem. Res. 52 (2020) 380-389. 10.1021/acs.accounts.9b00467

Catalytic HCl oxidation reaction: Stabilizing efect of Zr-doping on CeO₂ nano-rods C. Li, Y. Sun, F. Hess, I. Djerdj, J. Sann, P. Vöpel, P. Cop, Y. Guo, B.M. Smarsly, H. Over. Appl. Catal. B 239 (2018) 628-635. 10.1016/j.apcatb.2018.08.047

The stabilizing effect of water and high reaction temperatures on the CeO₂-catalyst in the harsh HCl oxidation reaction C. Li, F. Hess, I. Djerdj, G. Chai, Y. Sun, Y. Guo, B.M. Smarsly, H. Over. J. Catal. 357 (2018) 257-262. 10.1016/j.jcat.2017.11.019

Electrospun Metal Oxide Nanofibres for the Assessment of Catalyst Morphological Stability under Harsh Reaction Conditions C.H. Kanzler, S. Urban, K. Zalewska-Wierzbicka, F. Hess, S. Rohrlack, C. Wessel, R. Ostermann, J.P. Hofmann, H. Over. Chem. Cat. Chem. 5 (2013) 2621-2626. 10.1002/cctc.201300301

Evidence of a Tetrahedrally Coordinated RuO₄ Surface Complex on RuO₂(100): Density Functional Theory and Beyond F. Hess, S. Rohrlack, M. Knapp, and H. Over. J. Phys. Chem. C 126 (2022) 946-956. 10.1021/acs.jpcc.1c08787

Adsorption of chlorine on Ru(0001)—A combined density functional theory and quantitative low energy electron diffraction study J.P. Hofmann, S.F. Rohrlack, F. Hess, J.C. Goritzka, P.P.T. Krause, A.P. Seitsonen, W. Moritz, H. Over. Surf. Sci. 606 (2012) 297-304. 10.1016/j.susc.2011.10.010

Precipitation of dopants on acceptor-doped LaMnO_3+-d revealed by defect chemistry from first principles F. Hess and B. Yildiz. J. Chem. Phys. 154 (2021) 064702 . 10.1063/5.0035691

Polar or not polar? The interplay between reconstruction, Sr enrichment, and reduction at the La_0.75Sr_0.25MnO₃(001) surface F. Hess and B. Yildiz. Phys. Rev. Mater. 4 (2020) 015801. 10.1103/PhysRevMaterials.4.015801

Electrochemical polarization dependence of the elastic and electrostatic driving forces to aliovalent dopant segregation on LaMnO₃ D. Kim, R. Bliem, F. Hess, J.-J. Gallet, and B. Yildiz. J. Am. Chem. Soc. 142 (2020) 3548–3563. 10.1021/jacs.9b13040

Solid Oxide Fuel Cell Materials and Interfaces F. Hess, A.T. Staykov, B. Yildiz, J. Kilner. (2019) In: Andreoni W., Yip S. (eds) Handbook of Materials Modeling. Springer, Cham. 10.1007/978-3-319-50257-1_132-1

Rate-Determining Step or Rate-Determining Configuration? The Deacon Reaction over RuO₂(110) Studied by DFT-Based KMC Simulations F. Hess, H. Over. ACS Catal. 7 (2017) 128-138. 10.1021/acscatal.6b02575

Combined experiment and theory approach in surface chemistry: Stairway to heaven? K.S. Exner, F. Hess, H. Over, A.P. Seitsonen. Surf. Sci. 640 (2015) 165-180. 10.1016/j.susc.2015.01.006

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A

One-dimensional confinement in heterogeneous catalysis: Trapped oxygen on RuO₂(110) model catalysts F. Hess, P.P.T. Krause, S.F. Rohrlack, J.P. Hofmann, H. Over. Surf. Sci. 606 (2012) L69-L73. 10.1016/j.susc.2012.04.019

Probing the Activity of Different Oxygen Species in the CO Oxidation over RuO₂(110) by Combining Transient Reflection–Absorption Infrared Spectroscopy with Kinetic Monte Carlo Simulations F. Hess, C. Sack, D. Langsdorf, H. Over. ACS Catal. 7 (2017) 8420-8428. 10.1021/acscatal.7b02838

Perspective article: Kinetic Monte Carlo simulations of heterogeneously catalyzed oxidation reactions F. Hess, H. Over. Catal. Sci. Technol. 4 (2014) 583-598. 10.1039/C3CY00833A