Professor

Publications

A fast summation method for the DFT-D3 dispersion correction
V Valeeva, CH Ho, M Geiger, F Pellegrini, G Csányi, E Kucukbenli, C Ortner
(2026)
Design Space of Self--Consistent Electrostatic Machine Learning Interatomic Potentials
WJ Baldwin, I Batatia, M Vondrák, JT Margraf, G Csányi
(2026)
Roadmap on Advancements of the FHI-aims Software Package
JW Abbott, C Mera Acosta, A Akkoush, A Ambrosetti, V Atalla, A Bagrets, J Behler, D Berger, H Bertschi, B Bieniek, J Björk, V Blum, S Bohloul, CL Box, NJ Boyer, DS Brambila, GA Bramley, KR Bryenton, M Camarasa-Gómez, C Carbogno, F Caruso, S Chutia, M Ceriotti, G Csányi, W Dawson, FA Delesma, F Della Sala, B Delley, R DiStasio, M Dragoumi, S Driessen, M Dvorak, S Erker, F Evers, E Fabiano, MR Farrow, F Fiebig, J Filser, L Foppa, L Gallandi, A Garcia, R Gehrke, S Ghan, L Ghiringhelli, M Glass, S Goedecker, D Golze, M Gramzow, JA Green, A Grisafi, A Grüneis, JJ Günzl, S Gutzeit, SJ Hall, F Hanke, V Havu, X He, J Hekele, O Hellman, U Herath, J Hermann, D Hernangómez-Pérez, OT Hofmann, J Hoja, S Hollweger, L Hörmann, B Hourahine, WB How, WP Huhn, M Hülsberg, T Jacob, S Panahian Jand, H Jiang, E Johnson, W Jürgens, JM Kahk, Y Kanai, K Kang, P Karpov, E Keller, R Kempt, D Khan, M Kick, BP Klein, J Kloppenburg, A Knoll, F Knoop, F Knuth, SS Köcher, J Kockläuner, S Kokott, T Körzdörfer, H-H Kowalski, P Kratzer, P Kus, R Laasner, B Lang, B Lange, MF Langer, AH Larsen, H Lederer, S Lehtola, M-O Lenz-Himmer, M Leucke, S Levchenko, A Lewis, OA von Lilienfeld, K Lion, W Lipsunen, J Lischner, Y Litman, C Liu, Q-L Liu, S Liu, AJ Logsdail, M Lorke, Z Lou, I Mandzhieva, A Marek, JT Margraf, RJ Maurer, T Melson, F Merz, J Meyer, GS Michelitsch, T Mizoguchi, E Moerman, D Morgan, J Morgenstein, J Moussa, AS Nair, L Nemec, H Oberhofer, A Otero-de-la-Roza, RL Panadés-Barrueta, T Patlolla, M Pogodaeva, A Pöppl, AJA Price, TAR Purcell, J Quan, N Raimbault, M Rampp, K Rasim, R Redmer, X Ren, K Reuter, NA Richter, S Ringe, P Rinke, SP Rittmeyer, HI Rivera-Arrieta, M Ropo, M Rossi, V Ruiz, N Rybin, A Sanfilippo, M Scheffler, C Scheurer, C Schober, F Schubert, T Shen, C Shepard, H Shang, K Shibata, A Sobolev, R Song, A Soon, DT Speckhard, PV Stishenko, E Stocco, MN Tahir, I Takahara, J Tang, Z Tang, T Theis, F Theiss, A Tkatchenko, M Todorović, G Trenins, OT Unke, Á Vázquez-Mayagoitia, O van Vuren, D Waldschmidt, H Wang, Y Wang, J Wieferink, J Wilhelm, S Woodley, J Xu, Y Xu, Y Yao, Y Yao, M Yoon, VW-Z Yu, Z Yuan, M Zacharias, IY Zhang, M-Y Zhang, W Zhang, X Zhang, R Zhao, S Zhao, R Zhou, Y Zhou, T Zhu
Electronic Structure
(2026)
Integrating Charge Equilibration with Equivariant Machine-Learning Interatomic Potentials
M Vondrák, WJ Baldwin, G Csányi, K Reuter, JT Margraf
J Chem Theory Comput
(2026)
22
Fine-tuning MLIP foundation models: strategies for accuracy and transferability
TL Tompa, E Varga-Umbrich, I Batatia, AM Elena, N Bernstein, G Csányi
(2026)
Better without U: impact of selective Hubbard U correction on foundational MLIPs
T Warford, FL Thiemann, G Csányi
Machine Learning: Science and Technology
(2026)
7
DFT Accuracy on Crystal Structure Prediction with Machine Learning Interatomic Potentials
LI Midgley, C Lin, JH Moore, F Della Pia, J Antorán, SON Lill, ESE Eriksson, FA Faber, L Tornberg, A Broo, G Csányi
(2026)
How reproducible are first-principles simulations of liquid water?
N ONeill, BX Shi, WJ Baldwin, AP Bartok, CJ Pickard, A Michaelides, G Csanyi, TC Berkelbach
(2026)
Bottom-up synthesis of molecular nanodiamond from nanographene
J Liang, CP Ender, NC Forero-Martinez, I Batatia, J Liu, X Yang, RG Brouwer, L Kazak, R Blinder, L Cancellara, NV Tarakina, Y Liu, T Eklund, M Sinha, S Köster, S Bhat, F Rohmann, A Tangemann, KL Gallo, R Berger, R Farla, A Kubanek, K Amann-Winkel, M Wagner, F Jelezko, K Müllen, G Csányi, R Cortes-Huerto, Y Wu, T Weil
Nature
(2026)
655
Accelerated Reaction Exploration across Scales: A Hybrid Operando and Modeling Study of Oxidation Kinetics in Monolayer Tungsten Disulfide
J Jaafar, Y Fan, M Kazemzadeh-Atoufi, R Mizuta, J Yang, JEN Swallow, E Jones, M Van Spronsen, G Held, RS Weatherup, P Voorhees, DJ Wales, G Csanyi, S Hofmann
J Am Chem Soc
(2026)
148

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