Publications

116 entries « 2 of 12 »

2024

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

de Hijes, Pablo Montero; Dellago, Christoph; Jinnouchi, Ryosuke; Schmiedmayer, Bernhard; Kresse, Georg

Comparing machine learning potentials for water: Kernel-based regression and Behler–Parrinello neural networks

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 160, iss. 11, no. 114107, 2024.

Abstract | Links | BibTeX | Tags: P03, P12

Spin-orbital Jahn-Teller bipolarons

Celiberti, Lorenzo; Mosca, Dario Fiore; Allodi, Giuseppe; Pourovskii, Leonid V.; Tassetti, Anna; Forino, Paola Caterina; Cong, Rong; Garcia, Erick; Tran, Phuong M.; Renzi, Roberto De; Woodward, Patrick M.; Mitrović, Vesna F.; Sanna, Samuele; Franchini, Cesare

Spin-orbital Jahn-Teller bipolarons

Journal ArticleOpen Access

In: Nature Communications, vol. 15, no. 2429, 2024.

Abstract | Links | BibTeX | Tags: P07

Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange

Falkner, Sebastian; Coretti, Alessandro; Dellago, Christoph

Enhanced Sampling of Configuration and Path Space in a Generalized Ensemble by Shooting Point Exchange

Journal ArticleOpen Access

In: Physical Review Letters, vol. 132, iss. 12, pp. 128001, 2024.

Abstract | Links | BibTeX | Tags: P12

Structure and thermodynamics of defects in Na-feldspar from a neural network potential

Gorfer, Alexander; Abart, Rainer; Dellago, Christoph

Structure and thermodynamics of defects in Na-feldspar from a neural network potential

Journal ArticleSubmittedarXiv

In: arXiv, 2024.

Abstract | Links | BibTeX | Tags: P12

Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials

Omranpour, Amir; de Hijes, Pablo Montero; Behler, Jörg; Dellago, Christoph

Perspective: Atomistic Simulations of Water and Aqueous Systems with Machine Learning Potentials

Journal ArticleSubmittedarXiv

In: arXiv, 2024.

Abstract | Links | BibTeX | Tags: P12

CO‐Induced Dimer Decay Responsible for Gem‐Dicarbonyl Formation on a Model Single‐Atom Catalyst

Wang, Chunlei; Sombut, Panukorn; Puntscher, Lena; Jakub, Zdenek; Meier, Matthias; Pavelec, Jiri; Bliem, Roland; Schmid, Michael; Diebold, Ulrike; Franchini, Cesare; Parkinson, Gareth S.

CO‐Induced Dimer Decay Responsible for Gem‐Dicarbonyl Formation on a Model Single‐Atom Catalyst

Journal ArticleOpen AccessIn Press

In: Angewandte Chemie - International Edition, no. e202317347, 2024, ISSN: 1521-3773.

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

Investigating aqueous mineral interfaces using sum frequency generation spectroscopy

Zelenka, Moritz; Backus, Ellen H. G.

Investigating aqueous mineral interfaces using sum frequency generation spectroscopy

Book Chapter

In: Wandelt, Klaus; Bussetti, Gianlorenzo (Ed.): pp. 148-157, Elsevier, Oxford, 2024.

Abstract | Links | BibTeX | Tags: P11

2023

Ultrafast Surface‐Specific Spectroscopy of Water at a Photoexcited TiO2 Model Water‐Splitting Photocatalyst

Backus, Ellen H. G.; Hosseinpour, Saman; Ramanan, Charusheela; Sun, Shumei; Schlegel, Simon J.; Zelenka, Moritz; Jia, Xiaoyu; Gebhard, Maximilian; Devi, Anjana; Wang, Hai I.; Bonn, Mischa

Ultrafast Surface‐Specific Spectroscopy of Water at a Photoexcited TiO2 Model Water‐Splitting Photocatalyst

Journal ArticleOpen Access

In: Angewandte Chemie - International Edition, no. e202312123, 2023, ISSN: 1521-3773.

Abstract | Links | BibTeX | Tags: P11

Formation and stability of Fe-rich terminations of the Fe3O4(001) surface

Gamba, Oscar; Eder, Moritz; Poglitsch, Matthias; Pavelec, Jiri; Sombut, Panukorn; Meier, Matthias; Diebold, Ulrike; Schmid, Michael; Parkinson, Gareth S.

Formation and stability of Fe-rich terminations of the Fe3O4(001) surface

Journal ArticleOpen Access

In: Materials Research Express, vol. 10, iss. 44, no. 116517, 2023.

Abstract | Links | BibTeX | Tags: P02, P04

Molecular Hessian matrices from a machine learning random forest regression algorithm

Domenichini, Giorgio; Dellago, Christoph

Molecular Hessian matrices from a machine learning random forest regression algorithm

Journal ArticleOpen Access

In: The Journal of Chemical Physics, vol. 159, iss. 19, no. 194111, 2023.

Abstract | Links | BibTeX | Tags: P12

116 entries « 2 of 12 »