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- Currently displaying 81 - 100 of 164 publications
Dissipative Tunneling Rates through the Incorporation of First-Principles Electronic Friction in Instanton Rate Theory I: Theory
(2022)
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.
Sci Adv
(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
Advanced materials (Deerfield Beach, Fla.)
(2021)
33
2008677
(doi: 10.1002/adma.202008677)
Progress and challenges in ab initio simulations of quantum nuclei in weakly bonded systems
J Chem Phys
(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)
Quantum Nuclei at Weakly Bonded Interfaces: The Case of Cyclohexane on Rh(111)
Advanced Theory and Simulations
(2021)
4
2000241
(doi: 10.1002/adts.202000241)
Plasmonic enhancement of molecular hydrogen dissociation on metallic magnesium nanoclusters
Nanoscale
(2021)
13
11058
(doi: 10.1039/d1nr02033a)
Germany's Future in Theoretical and Computational Chemistry: a Special Issue Celebrating DEAL
International Journal of Quantum Chemistry
(2020)
121
e26587
(doi: 10.1002/qua.26587)
Cover Image, Volume 121, Issue 3
International Journal of Quantum Chemistry
(2020)
121
e26284
(doi: 10.1002/qua.26284)
Determining the Effect of Hot Electron Dissipation on Molecular Scattering Experiments at Metal Surfaces
Jacs Au
(2020)
1
164
(doi: 10.1021/jacsau.0c00066)
Nuclear dynamics of singlet exciton fission: a direct observation in pentacene single crystals
(2020)
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
Physical Review Letters
(2020)
125
216001
Pentacene and tetracene molecules and films on H/Si(111): level alignment from hybrid density functional theory
Electronic Structure
(2020)
2
035002
(doi: 10.1088/2516-1075/ab9bb5)
The conformational space of a flexible amino acid at metallic surfaces
International Journal of Quantum Chemistry
(2020)
121
e26369
(doi: 10.1002/qua.26369)
Multidimensional Hydrogen Tunneling in Supported Molecular Switches: The Role of Surface Interactions
(2020)
