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  • Currently displaying 1 - 20 of 174 publications
Author(s)
Publication title
Journal Name
Publication year
Moiré-Induced Symmetry Breaking of Charge Order in van der Waals Heterostructures
S Sajan, L Pätzold, T Agarwal, C Pfister, H Guo, S Duan, PV Sruthibhai, M Rossi, MN Gastiasoro, S Barja, RP Singh, T Wehling, MM Ugeda
Advanced materials (Deerfield Beach, Fla.)
(2026)
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
Z Lou, AM Lewis, M Rossi
PRX Intelligence
(2026)
1
Streamlining analysis and design of two-dimensional electronic spectroscopy using machine learning
NI Hausman, J Kelly, MS Chen, F Hu, A Lee, A Montoya-Castillo, GS Schlau-Cohen, TE Markland
The Journal of Chemical Physics
(2026)
165
Effective classical potential for quantum statistical averages.
VG Sadhasivam, SC Althorpe, V Kapil
Physical Review E
(2026)
114
Mode selectivity in electron-promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces.
N Hertl, CL Box, RJ Maurer
Faraday Discuss
(2026)
265
What is the question, what is the technique?: general discussion.
R Arul, EHG Backus, E Borguet, CL Box, R Chikkaraddy, A Cuesta, PR Davies, PM Donaldson, SN Erkizan, AP Fellows, D Ferri, RR Frontiera, M-P Gaigeot, LJ Hardwick, Z Heiner, N Hertl, M Hofmann, DK Hore, S Kogikoski, M Monai, JK Pattem, PB Petersen, S Pezzotti, R Raval, E Ringe, N Spiesshofer, A Tamtögl, D Täuber, C Todd, BM Weckhuysen, W Widdra
Faraday Discuss
(2026)
265
The surface in silico: general discussion
R Arul, EHG Backus, C Baddeley, E Borguet, CL Box, R Chikkaraddy, Á Cimas, A Cuesta, PR Davies, PM Donaldson, AP Fellows, D Ferri, RR Frontiera, M-P Gaigeot, AM Gardner, AM Gómez-Marín, Z Heiner, N Hertl, NJD Hill, DK Hore, L Jensen, S Kogikoski, D Lennon, X Li, M Oakes, C O'Brien, PB Petersen, S Pezzotti, R Raval, E Ringe, G Rupprechter, N Spiesshofer, A Tamtögl, D Täuber, M Thämer, C Todd, BM Weckhuysen, W Widdra, T Yang
Faraday Discuss
(2026)
265
Origin of exponential operator growth in Hilbert space.
V Sadhasivam, JM Rost, S Althorpe
Physical Review Letters
(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)
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
NI Hausman, J Kelly, MS Chen, F Hu, A Lee, A Montoya-Castillo, GS Schlau-Cohen, TE Markland
(2026)
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.
T Henkes, S Sharma, A Tkatchenko, M Rossi, I Poltavsky
Journal of Chemical Information and Modeling
(2026)
66
Ion-exchange-mediated pre-association gates interfacial PCET
NB Lewis, J Kelly, JG Gardner, NK Razdan, S Ardo, TE Markland, Y Surendranath
Chem
(2026)
12
Accelerating CCSD(T) on Graphical Processing Units (GPUs).
OJ Fajen, JE Kelly, EG Hohenstein, TJ Martinez
J Phys Chem A
(2026)
130
Investigating anharmonicities in polarization-orientation Raman spectra of acene crystals with machine learning
P Lazzaroni, S Sharma, M Rossi
Physical Review B
(2026)
113
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
Z Lou, AM Lewis, M Rossi
(2026)
Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling
K Brezina, Y Litman, M Rossi
ACS Nano
(2026)
20
Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches.
AZ Lieberherr, J Kelly, JE Runeson, TE Markland, DE Manolopoulos
The Journal of Chemical Physics
(2025)
163
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
OJ Fajen, JE Kelly, EG Hohenstein, TJ Martínez
(2025)
Vibrational spectra of materials and molecules from partially adiabatic elevated-temperature centroid molecular dynamics.
J Castro, G Trenins, V Kapil, M Rossi
J Chem Phys
(2025)
163
Mode selectivity in electron promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces
N Hertl, CL Box, RJ Maurer
(2025)