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- Currently displaying 21 - 40 of 164 publications
Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
(2025)
Vibrational Spectra of Materials and Molecules from Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics
(2025)
aims-PAX: Parallel Active eXploration for the automated construction of Machine Learning Force Fields
(2025)
Nonadiabatic reactive scattering of hydrogen on different surface facets of copper
Physical Review B
(2025)
112
035422
(doi: 10.1103/h7vd-94pk)
Multi-plateau high-harmonic generation in liquids driven by off-site recombination
(2025)
Proton-Transfer Kinetics at Liquid–Liquid Interfaces
Journal of the American Chemical Society
(2025)
147
21408
(doi: 10.1021/jacs.4c18349)
Non-Markovian Effects in Quantum Rate Calculations of Hydrogen Diffusion with Electronic Friction.
Physical review letters
(2025)
134
226201
Two-Dimensional Electronic Spectroscopy in the Condensed Phase Using Equivariant Transformer Accelerated Molecular Dynamics Simulations.
J Phys Chem Lett
(2025)
16
5561
(doi: 10.1021/acs.jpclett.5c00911)
Picocavity-Enhanced Raman Spectroscopy of Physisorbed H2 and D2 Molecules
Physical review letters
(2025)
134
206901
Accurate Machine Learning Interatomic Potentials for Polyacene Molecular Crystals: Application to Single Molecule Host-Guest Systems
(2025)
Two-dimensional electronic spectroscopy in the condensed phase using equivariant transformer accelerated molecular dynamics simulations
(2025)
Ion-Exchange-Mediated Pre-Association Gates Interfacial PCET
(2025)
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
The journal of physical chemistry letters
(2025)
16
2326
(doi: 10.1021/acs.jpclett.5c00165)
Electric-Field Driven Nuclear Dynamics of Liquids and Solids from a Multi-Valued Machine-Learned Dipolar Model
(2025)
Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
(2025)
Learning the Electrostatic Response of the Electron Density through a Symmetry-Adapted Vector Field Model
(2025)
Polarisation, Born Effective Charges, and Topological Invariants via a Berry-Phase Approach
(2025)
Room Temperature Hydrogen Atom Scattering Experiments Are Not a Sufficient Benchmark to Validate Electronic Friction Theory
Journal of Physical Chemistry Letters
(2024)
15
12520
(doi: 10.1021/acs.jpclett.4c02468)
Picocavity-Enhanced Raman Spectroscopy of Physisorbed H$_2$ and D$_2$ Molecules
(2024)
