Publications

68 entries « 1 of 7 »

2023

Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fields

Ranalli, Luigi; Verdi, Carla; Monacelli, Lorenzo; Kresse, Georg; Calandra, Matteo; Franchini, Cesare

Temperature-dependent anharmonic phonons in quantum paraelectric KTaO3 by first principles and machine-learned force fields

Journal ArticleForthcomingAccepted Article

In: Advanced Quantum Technology, Forthcoming.

BibTeX | Tags: P03, P07

Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images

Corrias, Marco; Papa, Lorenzo; Sokolovíc, Igor; Birschitzky, Viktor; Gorfer, Alexander; Setvin, Martin; Schmid, Michael; Diebold, Ulrike; Reticcioli, Michele; Franchini, Cesare

Automated Real-Space Lattice Extraction for Atomic Force Microscopy Images

Journal ArticleOpen AccessAccepted Article

In: Machine Learning: Science and Technology, 2023.

Abstract | Links | BibTeX | Tags: P02, P07

2022

Reaction Modes on a Single Catalytic Particle: Nanoscale Imaging and Micro-Kinetic Modeling

Zeininger, Johannes; Raab, Maximilian; Suchorski, Yuri; Buhr, Sebastian; Stöger-Pollach, Michael; Bernardi, Johannes; Rupprechter, Günther

Reaction Modes on a Single Catalytic Particle: Nanoscale Imaging and Micro-Kinetic Modeling

Journal ArticleOpen Access

In: ACS Catalysis, vol. 12, no. 20, pp. 12774–12785, 2022.

Abstract | Links | BibTeX | Tags: P08

Pattern Formation in Catalytic H2 Oxidation on Rh: Zooming in by Correlative Microscopy

Zeininger, Johannes; Winkler, Philipp; Raab, Maximilian; Suchorski, Yuri; Prieto, Mauricio J.; Tănase, Liviu C.; Caldas, Lucas Souza; Tiwari, Aarti; Schmidt, Thomas; Stöger-Pollach, Michael; Steiger-Thirsfeld, Andreas; Cuenya, Beatriz Roldan; Rupprechter, Günther

Pattern Formation in Catalytic H2 Oxidation on Rh: Zooming in by Correlative Microscopy

Journal ArticleOpen Access

In: ACS Catalysis, vol. 12, no. 19, pp. 11974–11983, 2022.

Abstract | Links | BibTeX | Tags: P08

Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions

Wanzenböck, Ralf; Arrigoni, Marco; Bichelmaier, Sebastian; Buchner, Florian; Carrete, Jesús; Madsen, Georg K. H.

Neural-network-backed evolutionary search for SrTiO3(110) surface reconstructions

Journal ArticleOpen Access

In: Digital Discovery, vol. 1, no. 5, pp. 703–710, 2022.

Abstract | Links | BibTeX | Tags: P09

Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3(001)

Wang, Zhichang; Reticcioli, Michele; Jakub, Zdenek; Sokolović, Igor; Meier, Matthias; Boatner, Lynn A; Schmid, Michael; Parkinson, Gareth S.; Diebold, Ulrike; Franchini, Cesare; Setvin, Martin

Surface chemistry on a polarizable surface: Coupling of CO with KTaO 3(001)

Journal ArticleOpen Access

In: Science Advances, vol. 8, iss. 33, 2022.

Abstract | Links | BibTeX | Tags: P02, P04, P07

Competing electronic states emerging on polar surfaces

Reticcioli, Michele; Wang, Zhichang; Schmid, Michael; Wrana, Dominik; Boatner, Lynn A.; Diebold, Ulrike; Setvin, Martin; Franchini, Cesare

Competing electronic states emerging on polar surfaces

Journal ArticleOpen Access

In: Nature Communications, vol. 13, no. 4311, 2022.

Abstract | Links | BibTeX | Tags: P02, P07

Role of Polarons in Single-Atom Catalysts: Case Study of Me1[Au1,Pt1 and Rh1] on TiO2(110)

Sombut, Panukorn; Puntscher, Lena; Atzmüller, Marlene; Jakub, Zdenek; Reticcioli, Michele; Meier, Matthias; Parkinson, Gareth S.; Franchini, Cesare

Role of Polarons in Single-Atom Catalysts: Case Study of Me1[Au1,Pt1 and Rh1] on TiO2(110)

Journal ArticleOpen Access

In: Topics in Catalysis, vol. 65, pp. 1620–1630, 2022.

Abstract | Links | BibTeX | Tags: P04, P07

Active sites and deactivation of room temperature CO oxidation on Co3O4 catalysts: combined experimental and computational investigations

Yigit, Nevzat; Genest, Alexander; Terloev, Schamil; Möller, Jury; Rupprechter, Günther

Active sites and deactivation of room temperature CO oxidation on Co3O4 catalysts: combined experimental and computational investigations

Journal ArticleOpen Access

In: Journal of Physics: Condensed Matter, vol. 34, no. 35, pp. 354001, 2022.

Abstract | Links | BibTeX | Tags: P08

Machine learning for exploring small polaron configurational space

Birschitzky, Viktor C; Ellinger, Florian; Diebold, Ulrike; Reticcioli, Michele; Franchini, Cesare

Machine learning for exploring small polaron configurational space

Journal ArticleOpen Access

In: npj Computational Materials, vol. 8, no. 125, 2022.

Abstract | Links | BibTeX | Tags: P02, P07

68 entries « 1 of 7 »