Max Planck Institute for the Structure and Dynamics of Matter

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MPSD Publications

Journal Article (1478)

2025

Journal Article

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

L. L. E. Cigrang, B. F. E. Curchod, R. A. Ingle, A. Kelly, J. Mannouch, D. Accomasso, A. Alijah, M. Barbatti, W. Chebbi, lić N. D., E. C. Eklund, S. Fernandez-Alberti, A. Freibert, L. González, G. Granucci, F. J. Hernández, J. Hernández-Rodríguez, A. Jain, Janoš J., I. Kassal, A. Kirrander, Z. Lan, H. R. Larsson, D. Lauvergnat, B. Le Dé, Y. Lee, N. T. Maitra, S. K. Min, D. Peláez, D. Picconi, Z. Qiu, U. Raucci, P. Robertson, E. S. Gil, M. Sapunar, Schürger P., P. Sinnott, S. Tretiak, A. Tikku, P. Vindel-Zandbergen, G. A. Worth, F. Agostini, S. Gómez, L. M. Ibele, A. Prlj

The Journal of Physical Chemistry A (2025)

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Journal Article

Moiré materials based on M-point twisting

D. Călugăru, Y. Jiang, H. Hu, H. Pi, J. Yu, M. G. Vergniory, J. Shan, C. Felser, L. M. Schoop, D. K. Efetov, K. F. Mak, B. A. Bernevig

Nature 643 (8071), 376–381 (2025)

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Journal Article

Nonlinear Photocurrent as a Hallmark of Altermagnet

X. Jiang, U. Jeong, S. Sato, D. Shin, K. Yabana, B. Yan, N. Park

ACS Nano 19 (26), 23620–23628 (2025)

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Journal Article

Correlation between the dome-shaped superconducting phase diagram, charge order, and normal-state electronic properties in LaRu₃Si₂

K. Ma, I. Plokhikh, J. N. Graham, C. Hillis Mielke III, V. Sazgari, H. Nakamura, S. S. Islam, S. Shin, P. Král, O. Gerguri, H. Luetkens, F. O. von Rohr, J. Yin, E. Pomjakushina, C. Felser, S. Nakatsuji, B. Wehinger, D. J. Gawryluk, S. Medvedev, Z. Guguchia

Nature Communications 16 (1), 6149 (2025)

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Journal Article

Observation of Floquet–Bloch states in monolayer graphene

D. Choi, M. Mogi, U. de Giovannini, D. Azoury, B. Lv, Y. Su, H. Hübener, A. Rubio, N. Gedik

Nature Physics 21 (7), 1100–1105 (2025)

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Journal Article

Apo-state structure of the metabotropic glutamate receptor 5 transmembrane domain obtained using a photoswitchable ligand

Y. Kondo, C. Hatton, R. Cheng, M. Trabuco, H. Glover, Q. Bertrand, F. Stierli, H.-P. Seidel, T. Mason, S. Sarma, F. Tellkamp, M. Kepa, F. Dworkowski, P. Mehrabi, M. Hennig, J. Standfuss

Protein Science 34 (7), e70104 (2025)

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Journal Article

Observation of Floquet states in graphene

M. Merboldt, M. Schüler, D. Schmitt, J. P. Bange, W. Bennecke, K. Gadge, K. Pierz, H. W. Schumacher, D. Momeni, D. Steil, S. R. Manmana, M. A. Sentef, M. Reutzel, S. Mathias

Nature Physics 21 (7), 1093–1099 (2025)

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Journal Article

Efficiency of the hidden fermion determinant states Ansatz in the light of different complexity measures

B. J. Wurst, D. M. Kennes, J. B. Profe

Physical Review Research 7 (1), 023316 (2025)

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Journal Article

Efficient time-dependent Wannier functions for ultrafast dynamics

C. M. Le, H. Hübener, O. Neufeld, A. Rubio

Physical Review Research 7 (2), 023312 (2025)

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Journal Article

NeuralMag: an open-source nodal finite-difference code for inverse micromagnetics

C. Abert, F. Bruckner, A. Voronov, M. Lang, S. A. Pathak, S. Holt, R. Kraft, R. Allayarov, P. Flauger, S. Koraltan, T. Schrefl, A. Chumak, H. Fangohr, D. Suess

Npj Computational Materials 11 (1), 193 (2025)

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Journal Article

Cavity Spectroscopy for Strongly Correlated Polaritonic Systems

L. Grunwald, E. Viñas Boström, M. K. Svendsen, D. M. Kennes, A. Rubio

Physical Review Letters 134 (24), 246901 (2025)

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Journal Article

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations

B. Hourahine, M. Berdakin, J. A. Bich, F. Bonafé, C. Camacho, Q. Cui, M. Y. Deshaye, G. Díaz Mirón, S. Ehlert, M. Elstner, T. Frauenheim, N. Goldman, R. A. González León, T. van der Heide, S. Irle, T. Kowalczyk, Kubař T., I. S. Lee, C. R. Lien-Medrano, A. Maryewski, T. Melson, S. K. Min, T. Niehaus, A. M. N. Niklasson, A. Pecchia, K. Reuter, C. G. Sánchez, C. Scheurer, M. A. Sentef, P. V. Stishenko, V. Q. Vuong, B. Aradi

The Journal of Physical Chemistry A 129 (24), 5373–5390 (2025)

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Journal Article

Relaxation dynamics of a quantum spin coupled to a topological edge state

Q. Liu, C. Karrasch, D. M. Kennes, R. Rausch

Physical Review B 111 (23), 235153 (2025)

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Journal Article

Probing amplified Josephson plasmons in YBa₂Cu₃O_6+x by multidimensional spectroscopy

N. Taherian Hosseinabadi, M. Först, A. Liu, M. Fechner, D. Pavicevic, A. von Hoegen, E. Rowe, Y. Liu, S. Nakata, B. Keimer, E. Demler, M. Michael, A. Cavalleri

Npj Quantum Materials 10 (1), 54 (2025)

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Journal Article

Terahertz chiral photonic-crystal cavities for Dirac gap engineering in graphene

F. Tay, S. Sanders, A. Baydin, Z. Song, D. Welakuh, A. Alabastri, V. Rokaj, C. B. Dag, J. Kono

Nature Communications 16 (1), 5270 (2025)

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Journal Article

Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction

G. Trenins, M. Rossi

Physical Review Letters 134 (22), 226201 (2025)

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Journal Article

Generation of ultrafast magnetic steps for coherent control

G. de Vecchi, G. Jotzu, M. Buzzi, S. Fava, T. Gebert, M. Fechner, A. Kimel, A. Cavalleri

Nature Photonics 19 (6), 601–606 (2025)

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Journal Article

Observation of polarization density waves in SrTiO₃

G. Orenstein, V. Krapivin, Y. Huang, Z. Zhan, G. de la Pena Munoz, R. A. Duncan, Q. Nguyen, J. Stanton, S. Teitelbaum, H. Yavas, T. Sato, M. C. Hoffmann, P. Kramer, J. Zhang, A. Cavalleri, R. Comin, M. P. M. Dean, A. S. Disa, M. Först, S. L. Johnson, M. Mitrano, A. M. Rappe, D. Reis, D. Zhu, K. A. Nelson, M. Trigo

Nature Physics 21 (6), 961–965 (2025)

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Journal Article

Frustrated phonon with charge density wave in vanadium Kagome metal

S.-P. Heo, C. Won, H. Lee, H. Kim, E. Park, S. Y. Lee, J. Hwang, H. Choi, S.-Y. Park, B. Lee, W.-S. Noh, H. Jang, J.-H. Park, D. Shin, C. Song

Nature Communications 16 (1), 4861 (2025)

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Journal Article

Small but large: Single organic molecules as hybrid platforms for quantum technologies

B. Gurlek, D. Wang

Physical Review Research 7 (2), 021001 (2025)

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Journal Article

Cavity engineering of solid-state materials without external driving

I.-T. Lu, D. Shin, M. K. Svendsen, S. Latini, H. Hübener, M. Ruggenthaler, A. Rubio

Advances in Optics and Photonics 17 (2), 441–525 (2025)

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Journal Article

Carbon in GaN as a nonradiative recombination center

F. Zhao, H. Guan, M. E. Turiansky, C. G. Van de Walle

Applied Physics Letters 126 (20), 201106 (2025)

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Journal Article

Beyond Electric-Dipole Treatment of Light-Matter Interactions in Materials: Nondipole Harmonic Generation in Bulk Si

S. V. B. Jensen, N. Tancogne-Dejean, A. Rubio, L. B. Madsen

Physical Review Letters 134 (19), 196902 (2025)

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Journal Article

Quantum electrodynamics formulation of multidimensional spectroscopy

The Journal of Chemical Physics 162 (17), 174111 (2025)

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Journal Article

Anomalously slow hot carrier cooling and insulator-to-metal transition in a photo-doped Mott insulator

U. Choudhry, J. Zhang, K. Huang, E. Low, Y. Quan, B. Shaheen, R. Gnabasik, J. Yan, A. Rubio, K. S. Burch, B. Liao

Communications Physics 8 (1), 190 (2025)

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Journal Article

Neural network distillation of orbital dependent density functional theory

M. Medvidović, J. C. Umana, I. Ahmadabadi, D. Di Sante, J. Flick, A. Rubio

Physical Review Research 7 (2), 023113 (2025)

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Journal Article

Quantum-electrodynamical density-functional theory for the Dicke Hamiltonian

V. H. Bakkestuen, M. A. Csirik, A. Laestadius, M. Penz

Journal of Statistical Physics 192 (5), 61 (2025)

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Journal Article

Picocavity-Enhanced Raman Spectroscopy of Physisorbed H₂ and D₂ Molecules

A. Shiotari, S. Liu, G. Trenins, T. Sugimoto, M. Wolf, M. Rossi, T. Kumagai

Physical Review Letters 134 (20), 206901 (2025)

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Journal Article

Quantum melting of generalized electron crystal in twisted bilayer MoSe₂

Q. J. Zong, H. Wang, Q. Zhang, X. Cheng, Y. He, Q. Xu, A. Fischer, K. Watanabe, T. Taniguchi, D. A. Rhodes, L. Xian, D. M. Kennes, A. Rubio, G. Yu, L. Wang

Nature Communications 16 (1), 4058 (2025)

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Journal Article

Momentum-resolved fingerprint of Mottness in layer-dimerized Nb₃Br₈

M. Date, F. Petocchi, Y. Yen, J. A. Krieger, B. Pal, V. Hasse, E. C. McFarlane, C. Körner, J. Yoon, M. D. Watson, V. N. Strocov, Y. Xu, I. Kostanovski, M. N. Ali, S. Ju, N. C. Plumb, M. A. Sentef, G. Woltersdorf, M. Schüler, P. Werner, C. Felser, S. S. P. Parkin, N. B. M. Schröter

Nature Communications 16 (1), 4037 (2025)

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Journal Article

Gate-Defined Single-Electron Transistors in Twisted Bilayer Graphene

A. Rothstein, A. Fischer, A. Achtermann, E. Icking, K. Hecker, L. Banszerus, M. Otto, S. Trellenkamp, F. Lentz, K. Watanabe, T. Taniguchi, B. Beschoten, R. J. Dolleman, D. M. Kennes, C. Stampfer

Nano Letters 25 (16), 6429–6437 (2025)

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Journal Article

Dynamically chiral phosphonic acid-type metallo-β-lactamase inhibitors

K. V. Gulyás, L. Zhou, D. Salamonsen, A. Prester, K. Bartels, R. Bosman, P. Haffke, J. Li, V. Tamási, F. Deufel, J. Thoma, A. A. Rasmussen, M. Csala, H.-K. Schroder Leiros, Z. Xu, M. Widersten, H. Rohde, E.-C. Schulz, W. Zhu, M. Erdélyi

Communications Chemistry 8 (1), 119 (2025)

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Journal Article

2D Covalent Moiré Superlattice from Fluorinating Twisted Bilayer Graphene

D. Ji, Q. Xu, L. D. Xian

Advanced Functional Materials 35 (16), 2419321 (2025)

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Journal Article

Geometrical design of 3D superconducting diodes

Communications Materials 6 (1), 73 (2025)

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Journal Article

Local-Density Correlation Functional from the Force-Balance Equation

N. Tancogne-Dejean, M. Penz, M. Ruggenthaler, A. Rubio

The Journal of Physical Chemistry A 129 (13), 3132–3140 (2025)

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Journal Article

Nonadiabatic Dynamics with the Mapping Approach to Surface Hopping (MASH)

J. O. Richardson, J. E. Lawrence, J. Mannouch

Annual Review of Physical Chemistry 76 (1), 663–687 (2025)

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Journal Article

Metastable photo-induced superconductivity far above T_c

S. Chattopadhyay, C. Eckhardt, D. M. Kennes, M. A. Sentef, D. Shin, A. Rubio, A. Cavalleri, E. A. Demler, M. Michael

Npj Quantum Materials 10 (1), 34 (2025)

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Journal Article

The Presence of Excitons in Short Single-Stranded DNA Revealed by Absorption and Circular Dichroism Spectroscopy

A. Picchiotti, A. Stevens, V. Prokhorenko, R. J. D. Miller

Spectroscopy Journal 3 (2), 11 (2025)

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Journal Article

Probing optically driven K₃C₆₀ thin films with an ultrafast voltmeter

J. Adelinia, E. Wang, M. Chavez Cervantes, T. Matsuyama, M. Fechner, M. Buzzi, G. Meier, A. Cavalleri

Structural Dynamics 12 (2), 024503 (2025)

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Journal Article

Largely Enhanced Oxygen Evolution Performance in a Ferromagnetic Ruddlesden–Popper Phase Cobaltate

Z. Meng, Y. Qi, P. Qin, X. Zhou, X. Wang, H. Chen, L. Liu, G. Zhao, Z. Duan, J. Liu, Q. Zhang, P. Tang, Z. Liu

Nano Letters 25 (12), 4887–4894 (2025)

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Journal Article

Phaseless Auxiliary-Field Quantum Monte Carlo Method for Cavity-QED Matter Systems

L. Weber, L. d. A. Cunha, M. A. Morales, A. Rubio, S. Zhang

Journal of Chemical Theory and Computation 21 (6), 2909–2917 (2025)

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Journal Article

On-demand heralded MIR single-photon source using a cascaded quantum system

J. Iles-Smith, M. K. Svendsen, A. Rubio, M. Wubs, N. Stenger

Science Advances 11 (11), eadr9239 (2025)

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Journal Article

Probing water-electrified electrode interfaces: Insights from Au and Pd

G. M. Arvelos, M. Fernández-Serra, A. Rocha, L. A. Pedroza

The Journal of Chemical Physics 162 (9), 094707 (2025)

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Quantum-Electrodynamical Density-Functional Theory Exemplified by the Quantum Rabi Model

V. H. Bakkestuen, V. Falmår, M. Lotfigolian, M. Penz, M. Ruggenthaler, A. Laestadius

The Journal of Physical Chemistry A 129 (9), 2337–2360 (2025)

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Analytic model reveals local molecular polarizability changes induced by collective strong coupling in optical cavities

J. Horak, D. Sidler, W.-M. Huang, M. Ruggenthaler, A. Rubio

Physical Review Research 7 (1), 013242 (2025)

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Simulating Bloch Points Using Micromagnetic and Heisenberg Models

T. B. Winkler, M. Beg, M. Lang, M. Kläui, H. Fangohr

IEEE Transactions on Magnetics 61 (3), 7200408 (2025)

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Replicability and the evolution of scientific norms

H. Bretscher, N. Muñoz Garganté

Nature Reviews Physics 7 (4), 166–167 (2025)

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Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function

A. Buccheri, R. Li, J. E. Deustua, S. M. Moosavi, P. J. Bygrave, F. R. Manby

Journal of Chemical Theory and Computation 21 (4), 1615–1625 (2025)

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Journal Article

Correlated states controlled by a tunable van Hove singularity in moiré WSe₂ bilayers

P. Knüppel, J. Zhu, Y. Xia, Z. Xia, Z. Han, Y. Zeng, K. Watanabe, T. Taniguchi, J. Shan, K. F. Mak

Nature Communications 16 (1), 1959 (2025)

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Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model

M. Rossi, K. Rossi, A. M. Lewis, M. Salanne, A. Grisafi

The Journal of Physical Chemistry Letters 16 (9), 2326–2332 (2025)

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