Buyan-Arivjikh, Altantulga;Wolz, Lukas M. M.;Kumar, Arun;Ci, Xiaojing;Kumar, Ajeet;Tremel, Luc;Li, Yanan;Everett, Christopher Reck;Pan, Guangjiu;Zhang, Jinsheng;Xu, Zhuijun;Hauer, Jürgen;Unger, Eva;Roth, Stephan V.;Eichhorn, Johanna;Müller-Buschbaum, Peter
Overcoming Uncontrolled Nucleation and Cesium Salt Solubility Limits in Scalable Perovskite Deposition through All-Inorganic Perovskite Nanocrystal Seeding
ACS Applied Materials & Interfaces
2026
18
33
45294-45303

Grumet, Manuel; Liu, Peitao; Kaltak, Merzuk; Klimeš, Jiří; Kresse, Georg
Beyond the quasiparticle approximation: Fully self-consistent GW calculations
Physical Review B
2018
98
15

Brenner, Thomas M.; Grumet, Manuel; Till, Paul; Asher, Maor; Zeier, Wolfgang G.; Egger, David A.; Yaffe, Omer
Anharmonic Lattice Dynamics in Sodium Ion Conductors
The Journal of Physical Chemistry Letters
2022
13
25
5938-5945

Schwade, Martin; Schilcher, Maximilian J.; Reverón Baecker, Christian; Grumet, Manuel; Egger, David A.
Temperature-transferable tight-binding model using a hybrid-orbital basis
The Journal of Chemical Physics
2024
160
13

Grumet, Manuel; von Scarpatetti, Clara; Bučko, Tomáš; Egger, David A.
Delta Machine Learning for Predicting Dielectric Properties and Raman Spectra
The Journal of Physical Chemistry C
2024
128
15
6464-6470

Caicedo-Dávila, Sebastián; Cohen, Adi; Motti, Silvia G.; Isobe, Masahiko; McCall, Kyle M.; Grumet, Manuel; Kovalenko, Maksym V.; Yaffe, Omer; Herz, Laura M.; Fabini, Douglas H.; Egger, David A.
Disentangling the effects of structure and lone-pair electrons in the lattice dynamics of halide perovskites
Nature Communications
2024
15
1

Hegner, Franziska S.; Cohen, Adi; Rudel, Stefan S.; Kronawitter, Silva M.; Grumet, Manuel; Zhu, Xiangzhou; Korobko, Roman; Houben, Lothar; Jiang, Chang‐Ming; Schnick, Wolfgang; Kieslich, Gregor; Yaffe, Omer; Sharp, Ian D.; Egger, David A.
The Critical Role of Anharmonic Lattice Dynamics for Macroscopic Properties of the Visible Light Absorbing Nitride Semiconductor CuTaN ₂
Advanced Energy Materials
2024
14
19

O’Leary, Willis; Grumet, Manuel; Kaiser, Waldemar; Bučko, Tomáš; Rupp, Jennifer L. M.; Egger, David A.
Rapid Characterization of Point Defects in Solid-State Ion Conductors Using Raman Spectroscopy, Machine-Learning Force Fields, and Atomic Raman Tensors
Journal of the American Chemical Society
2024
146
39
26863-26876

Miyagawa, Takeru; Krishnan, Namita; Grumet, Manuel; Baecker, Christian Reverón; Kaiser, Waldemar; Egger, David A.
Accurate description of ion migration in solid-state ion conductors from machine-learning molecular dynamics
Journal of Materials Chemistry A
2024
12
19
11344-11361

Egger, David A.; Grumet, Manuel; Bučko, Tomáš
Machine learning accelerates Raman computations from molecular dynamics for materials science
The Journal of Chemical Physics
2025
163
12