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- Currently displaying 1 - 20 of 174 publications
Moiré-Induced Symmetry Breaking of Charge Order in van der Waals Heterostructures
Advanced materials (Deerfield Beach, Fla.)
(2026)
e74730
(doi: 10.1002/adma.74730)
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
PRX Intelligence
(2026)
1
013015
(doi: 10.1103/4575-9cmx)
Streamlining analysis and design of two-dimensional electronic spectroscopy using machine learning
The Journal of Chemical Physics
(2026)
165
074109
(doi: 10.1063/5.0348486)
Effective classical potential for quantum statistical averages.
Physical Review E
(2026)
114
024126
(doi: 10.1103/zr37-gtc5)
Mode selectivity in electron-promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces.
Faraday Discuss
(2026)
265
250
(doi: 10.1039/d5fd00116a)
What is the question, what is the technique?: general discussion.
Faraday Discuss
(2026)
265
590
(doi: 10.1039/d6fd90015a)
Origin of exponential operator growth in Hilbert space.
Physical Review Letters
(2026)
(doi: 10.1103/81ws-xw2t)
Roadmap on Advancements of the FHI-aims Software Package
Electronic Structure
(2026)
(doi: 10.1088/2516-1075/ae8067)
Streamlining Analysis and Design of Two-Dimensional Electronic Spectroscopy using Machine Learning
(2026)
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materials.
Journal of Chemical Information and Modeling
(2026)
66
4365
(doi: 10.1021/acs.jcim.5c02682)
Ion-exchange-mediated pre-association gates interfacial PCET
Chem
(2026)
12
102813
(doi: 10.1016/j.chempr.2025.102813)
Accelerating CCSD(T) on Graphical Processing Units (GPUs).
J Phys Chem A
(2026)
130
2225
(doi: 10.1021/acs.jpca.5c08113)
Investigating anharmonicities in polarization-orientation Raman spectra of acene crystals with machine learning
Physical Review B
(2026)
113
054309
(doi: 10.1103/t4s2-45t8)
Long-Range Machine Learning of Electron Density for Twisted Bilayer Moiré Materials
(2026)
Tip-Enhanced Raman Images of Realistic Systems through Ab Initio Modeling
ACS Nano
(2026)
20
5550
(doi: 10.1021/acsnano.5c16052)
Two-dimensional electronic spectra from trajectory-based dynamics: Pure-state Ehrenfest, spin-mapping, and mean classical path approaches.
The Journal of Chemical Physics
(2025)
163
214111
(doi: 10.1063/5.0299204)
Accelerating CCSD(T) on Graphical Processing Units (GPUs)
(2025)
Vibrational spectra of materials and molecules from partially adiabatic elevated-temperature centroid molecular dynamics.
J Chem Phys
(2025)
163
204102
(doi: 10.1063/5.0300048)
Mode selectivity in electron promoted vibrational relaxation of chemisorbed hydrogen on molybdenum and tungsten surfaces
(2025)