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- Currently displaying 81 - 100 of 174 publications
Electronic-Structure Properties from Atom-Centered Predictions of the Electron Density
Journal of chemical theory and computation
(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
Physical Chemistry Chemical Physics
(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
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
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)
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory II: Benchmarks and Applications
(2022)
Testing the quasicentroid molecular dynamics method on gas-phase ammonia.
J Chem Phys
(2021)
155
174120
(doi: 10.1063/5.0068250)
Learning Electron Densities in the Condensed Phase
Journal of Chemical Theory and Computation
(2021)
17
7203
(doi: 10.1021/acs.jctc.1c00576)
Efficient Gaussian process regression for prediction of molecular crystals harmonic free energies
npj Computational Materials
(2021)
7
169
(doi: 10.1038/s41524-021-00638-x)
Nuclear dynamics of singlet exciton fission in pentacene single crystals
Science advances
(2021)
7
eabg0869
(doi: 10.1126/sciadv.abg0869)
Learning electron densities in the condensed phase
(2021)
Temperature‐Dependent Electronic Ground‐State Charge Transfer in van der Waals Heterostructures
Adv Mater
(2021)
33
e2008677
(doi: 10.1002/adma.202008677)
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems.
The Journal of Chemical Physics
(2021)
154
170902
(doi: 10.1063/5.0042572)
Room temperature single-photon superfluorescence from a single epitaxial cuboid nano-heterostructure
(2021)
Temperature-dependent electronic ground state charge transfer in van der Waals heterostructures
(2021)
Progress and Challenges in Ab Initio Simulations of Quantum Nuclei in Weakly Bonded Systems
(2021)
