1 citations · 3 across the 7 of their papers we have counts for
12 papers
Revealing the kinetics of interfacial surfactant phase transitions through multiscale simulations and in-situ plasmonic sensing
Esmée Berger, Narjes Khosravian, Ferry Anggoro Ardy Nugroho +3
Surfactant self-assembly at solid-liquid interfaces governs interfacial stability, transport, and reactivity across many technologies, yet resolving interfacial surfactant phases a…
Anion Ordering and Phase Stability Govern Optical Band Gaps in BaZr(S,Se)3
Erik Fransson, Michael Xu, Prakriti Kayastha +6
Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due t…
Non-Markovian heat production in ultrafast phonon dynamics
Fredrik Erikssonm Yulong Qiao, Erik Fransson, R. Matthias Geilhufe +1
High-intensity THz laser pulses enable the light-mediated control of lattice vibrations by resonantly driving selected phonon modes. On ultrafast timescales, memory effects influen…
qNEP: A highly efficient neuroevolution potential with dynamic charges for large-scale atomistic simulations
Zheyong Fan, Benrui Tang, Esmée Berger +13
Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time sim…
Thermal Stabilization of Defect Charge States and Finite-Temperature Charge Transition Levels
Tobias Hainer, Ethan Berger, Esmée Berger +3
Point defects introduce localized electronic states that critically affect carrier trapping, recombination, and transport in functional materials. The associated charge transition…
Diverse polymorphism in Ruddlesden-Popper chalcogenides
Prakriti Kayastha, Erik Fransson, Paul Erhart +1
Ruddlesden-Popper (RP) chalcogenides are stable, non-toxic candidates for optoelectronic or thermoelectric applications. The structural diversity of RP oxides is already exploited…