Research Associate
Publications
i-PI 3.0: A flexible and efficient framework for advanced atomistic simulations
– The Journal of chemical physics
(2024)
161,
062504
(doi: 10.1063/5.0215869)
Thermal quenching of classical and semiclassical scrambling.
– Physical Review E
(2024)
110,
l012204
(doi: 10.1103/PhysRevE.110.L012204)
Quantum rates in dissipative systems with spatially varying friction
– The Journal of Chemical Physics
(2024)
161,
024110
(doi: 10.1063/5.0216823)
Learning Electronic Polarizations in Aqueous Systems
– Journal of Chemical Information and Modeling
(2024)
64,
4426
(doi: 10.1021/acs.jcim.4c00421)
i-PI 3.0: a flexible and efficient framework for advanced atomistic
simulations
(2024)
Surface stratification determines the interfacial water structure of simple electrolyte solutions.
– Nature Chemistry
(2024)
16,
644
(doi: 10.1038/s41557-023-01416-6)
Fully First-Principles Surface Spectroscopy with Machine Learning
– The journal of physical chemistry letters
(2023)
14,
8175
(doi: 10.1021/acs.jpclett.3c01989)
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
– Journal of Physical Chemistry Letters
(2023)
14,
6850
(doi: 10.1021/acs.jpclett.3c01216)
A Hybrid‐Density Functional Theory Study of Intrinsic Point Defects in MX2 (M = Mo, W; X = S, Se) Monolayers
– physica status solidi (a) – applications and materials science
(2023)
221,
2300180
(doi: 10.1002/pssa.202300180)
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