94 citations
- ETH ZurichCH10 papers
- Tohoku UniversityJP2 papers
- Australian National UniversityAU1 paper
- Center for Free-Electron Laser ScienceDE1 paper
- Flatiron Health (United States)US1 paper
- Flatiron Institute1 paper
- Kansas State UniversityUS1 paper
- Max Planck Institute for the Structure and Dynamics of MatterDE1 paper
- Microsoft (Switzerland)CH1 paper
- Microsoft (United States)US1 paper
- NCCR Catalysis1 paper
- Pacific Northwest National LaboratoryUS1 paper
20 papers
Relation Between Photoionisation Cross Sections and Attosecond Time Delays
Jia-Bao Ji, Anatoli S. Kheifets, Meng Han +2
Determination and interpretation of Wigner-like photoionisation delays is one of the most active fields of attosecond science. Previous results have suggested that large photoionis…
A mapping approach to surface hopping
Jonathan R. Mannouch, Jeremy O. Richardson
We present a nonadiabatic classical-trajectory approach that offers the best of both worlds between fewest-switches surface hopping (FSSH) and quasiclassical mapping dynamics. This…
On detailed balance in nonadiabatic dynamics: From spin spheres to equilibrium ellipsoids
Graziano Amati, Johan E. Runeson, Jeremy O. Richardson
Trajectory-based methods that propagate classical nuclei on multiple quantum electronic states are often used to simulate nonadiabatic processes in the condensed phase. A long-stan…
Concentration-Flux-Steered Mechanism Exploration with an Organocatalysis Application
Moritz Bensberg, Markus Reiher
Investigating a reactive chemical system with automated reaction network exploration algorithms provides a more detailed picture of its chemical mechanism than what would be access…
Corresponding Active Orbital Spaces along Chemical Reaction Paths
Moritz Bensberg, Markus Reiher
The accuracy of reaction energy profiles calculated with multi-configurational electronic structure methods and corrected by multi-reference perturbation theory depends crucially o…
High-throughput ab initio reaction mechanism exploration in the cloud with automated multi-reference validation
Jan P. Unsleber, Hongbin Liu, Leopold Talirz +10
Quantum chemical calculations on atomistic systems have evolved into a standard approach to study molecular matter. These calculations often involve a significant amount of manual…