Dr Fabian Berger

Assistant Research Professor

Publications

Water Adsorption at Pairs of Proximate Brønsted Acid Sites in Zeolites.

H Windeck, D Willimetz, A Erlebach, CJ Heard, L Grajciar, F Berger, J Sauer

The journal of physical chemistry letters

(2026)

acs.jpclett.5c03794

(doi: 10.1021/acs.jpclett.5c03794)

To Be or Not to Be: The Elusive Nature of Wheland-type Intermediates in Zeolite-Catalyzed Aromatic Alkylation Revealed by CCSD(T)-quality Metadynamics

C Das, P Jarngal, F Berger, G Piccini

(2026)

(doi: 10.26434/chemrxiv-2026-2krfd)

How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets

D Kuryla, F Berger, G Csányi, A Michaelides

J Chem Phys

(2025)

163

224313

(doi: 10.1063/5.0296997)

Mechanisms for the Formation of Active Sites in Single-Atom Alloys

I Karageorgiou, A Michaelides, F Berger

(2025)

A foundation model for atomistic materials chemistry

I Batatia, P Benner, Y Chiang, AM Elena, DP Kovács, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V Cărare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R Elijošius, Z El-Machachi, E Fako, F Falcioni, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, CH Ho, S Hofmann, C Holm, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B Magdău, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TK Stenczel, C Sutton, V Svahn, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M Vondrák, Y Wang, WC Witt, T Wolf, F Zills, G Csányi

J Chem Phys

(2025)

163

184110

(doi: 10.1063/5.0297006)

How Accurate Are DFT Forces? Unexpectedly Large Uncertainties in Molecular Datasets

D Kuryla, F Berger, GB CsÃ¡nyi, A Michaelides

(2025)

(doi: 10.48550/arxiv.2510.19774)

When Are Dopant d‑States Free-Atom-Like? Periodic Trends and Confinement Effects in Single-Atom Alloys

F Berger, A Michaelides

Journal of the American Chemical Society

(2025)

147

37079

(doi: 10.1021/jacs.5c07771)

A foundation model for atomistic materials chemistry

I Batatia, P Benner, Y Chiang, AM Elena, DVP KovÃ¡cs, J Riebesell, XR Advincula, M Asta, M Avaylon, WJ Baldwin, F Berger, N Bernstein, A Bhowmik, F Bigi, SM Blau, V CÄrare, M Ceriotti, S Chong, JP Darby, S De, F Della Pia, VL Deringer, R ElijoÅ¡ius, Z El-Machachi, F Falcioni, E Fako, AC Ferrari, JLA Gardner, MJ Gawkowski, A Genreith-Schriever, J George, REA Goodall, J Grandel, CP Grey, P Grigorev, S Han, W Handley, HH Heenen, K Hermansson, C Holm, CH Ho, S Hofmann, J Jaafar, KS Jakob, H Jung, V Kapil, AD Kaplan, N Karimitari, JR Kermode, P Kourtis, N Kroupa, J Kullgren, MC Kuner, D Kuryla, G Liepuoniute, C Lin, JT Margraf, I-B MagdÄu, A Michaelides, JH Moore, AA Naik, SP Niblett, SW Norwood, N O'Neill, C Ortner, KA Persson, K Reuter, AS Rosen, LAM Rosset, LL Schaaf, C Schran, BX Shi, E Sivonxay, TSK Stenczel, V Svahn, C Sutton, TD Swinburne, J Tilly, C van der Oord, S Vargas, E Varga-Umbrich, T Vegge, M VondrÃ¡k, Y Wang, WC Witt, T Wolf, F Zills, GB CsÃ¡nyi

(2025)

(doi: 10.48550/arxiv.2401.00096)

Interaction strength of carbon dioxide on graphene from periodic quantum diffusion Monte Carlo

F Della Pia, G Kler-Young, A Zen, F Berger, D Alfè, A Michaelides

The Journal of Chemical Physics

(2025)

163

071101

(doi: 10.1063/5.0283254)

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

M Mandal, MR Hermes, F Berger, J Sauer, L Gagliardi

Journal of Physical Chemistry C

(2025)

129

14418

(doi: 10.1021/acs.jpcc.5c04695)

Dr Fabian Berger

Assistant Research Professor

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