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.
Phys Rev E
(2024)
110
L012204
(doi: 10.1103/PhysRevE.110.L012204)
Quantum rates in dissipative systems with spatially varying friction.
J Chem Phys
(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)
Quantum rates in dissipative systems with spatially varying friction
(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
J Phys Chem Lett
(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
J Phys Chem Lett
(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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