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- Currently displaying 61 - 80 of 164 publications
Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach
Journal of Chemical Physics
(2023)
159
014109
(doi: 10.1063/5.0156136)
Predicting the electronic density response of condensed-phase systems to electric field perturbations
The Journal of Chemical Physics
(2023)
159
014103
(doi: 10.1063/5.0154710)
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)
A Hybrid-DFT Study of Intrinsic Point Defects in $MX_2$ ($M$=Mo, W; $X$=S, Se) Monolayers
(2023)
Electron transfer at electrode interfaces via a straightforward quasiclassical fermionic mapping approach
(2023)
Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
(2023)
Reconstructing the infrared spectrum of a peptide from representative conformers of the full canonical ensemble.
Communications Chemistry
(2023)
6
46
(doi: 10.1038/s42004-023-00835-3)
Ab initio study of water dissociation on a charged Pd(111) surface.
J Chem Phys
(2023)
158
094707
(doi: 10.1063/5.0139082)
Simulating Nuclear Dynamics with Quantum Effects
(2023)
Optical classification of excitonic phases in molecular functionalized atomically-thin semiconductors
Physical Review B
(2023)
107
l041401
(doi: 10.1103/PhysRevB.107.L041401)
Ab initio study of water dissociation on a charged Pd(111) surface
(2022)
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density.
J Chem Theory Comput
(2022)
19
4451
(doi: 10.1021/acs.jctc.2c00850)
First-Principles Simulations of Tip Enhanced Raman Scattering Reveal Active Role of Substrate on High-Resolution Images
(2022)
The FHI-aims Code: All-electron, ab initio materials simulations towards the exascale
(2022)
Stereodynamics of adiabatic and non-adiabatic energy transfer in a molecule surface encounter.
Phys Chem Chem Phys
(2022)
24
19753
(doi: 10.1039/d2cp03312g)
Beyond GGA total energies for solids and surfaces.
The Journal of chemical physics
(2022)
157
050401
(doi: 10.1063/5.0107716)
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. II. Benchmarks and applications.
The Journal of Chemical Physics
(2022)
156
194107
(doi: 10.1063/5.0088400)
Dissipative tunneling rates through the incorporation of first-principles electronic friction in instanton rate theory. I. Theory
The Journal of chemical physics
(2022)
156
194106
(doi: 10.1063/5.0088399)
Charge Transfer-Mediated Dramatic Enhancement of Raman Scattering upon Molecular Point Contact Formation.
Nano letters
(2022)
22
2170
(doi: 10.1021/acs.nanolett.1c02626)
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
(2022)
