Theodor Röhrkasten
Theodor developed the shnitsel.dynamic module of the shnitsel Python package, which handles the parsing and loading of datasets, post-processing of static and dynamic data,
and visualization of high-dimensional trajectory data. His work ensures that shnitsel can efficiently analyze and represent complex molecular dynamics simulations.
Additionally, he collaborated on the development of the shnitsel website.
Robin Curth
Robin developed the shnitsel.static module of the shnitsel Python package, which provides specialized visualization tools for static data.
His contributions enable clear and effective representation of key molecular properties and simulation results.
Carolin Müller
Carolin co-conceptualized and supervised the shnitsel project, overseeing its development and integration into computational workflows.
She developed, illustrated and maintains the shnitsel website.
carolin.cpc.mueller@fau.de
Julia Westermayr
Julia co-conceptualized and supervised the shnitsel project, ensuring its development aligned with the needs of the scientific community.
She co-organized the CECAM workshop where the idea for shnitsel was initiated.
julia.westermayr@uni-leipzig.de
The SHNITSEL initiative originated initiative originated at the CECAM workshop Machine-learned potentials in molecular simulation: best practices and tutorials (1211), co-organized by J. Westermayr and C. Oostenbrink in Vienna in 2023.
It emerged from discussions within the surface hopping team:
Brigitta Bachmair (University of Vienna)Rachel Crespo-Otero (University College London)Steven Lopez (Northeastern University)Sascha Mausenberger (University of Vienna)Carolin Müller (University of Luxembourg)Max Pinheiro Jr (Aix-Marseille Université)Štěpán Sršeň (University of Vienna)Julia Maria Westermayr (Leipzig University)Graham Worth (University College London)
Related Works
A01-A03
S. Mausenberger, C. Müller, A. Tkatchenko, P. Marquetand, L. Gonzalez, J. Westermayr
SpaiNN: equivariant message passing for excited-state nonadiabatic molecular dynamics
Chem. Sci.2024
, DOI: 10.1039/D4SC04164J
J. Westermayr, M. Gastegger, D. Vörös et al.
Deep learning study of tyrosine reveals that roaming can lead to photodamage.
Nat. Chem.2022
, 14
, 914-919
, DOI: 10.1038/s41557-022-00950-z
I. Polyak, L. Hutton, R. Crespo-Otero, M. Barbatti, P. J. Knowles
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping
Journal of Chemical Theory and Computation2019
, 15
(7)
, 3929-3940
, DOI: 10.1021/acs.jctc.9b00396
J. Westermayr, M. Gastegger, M. Menger, S. Mai, L. González, P. Marquetand
Machine learning enables long time scale molecular photodynamics simulations
Chem. Sci.2019
, 150
, 8100-8107
, DOI: 10.1039/C9SC01742
S. Horton, Y. Liu, R. Forbes, V. Makhija, R. Lausten, A. Stolow, P. Hockett, P. Marquetand, T. Rozgonyi, T. Weinacht
Excited state dynamics of CH2I2 and CH2BrI studied with UV pump VUV probe photoelectron spectroscopy
The Journal of Chemical Physics2019
, 150
, 174201
, DOI: 10.1063/1.5086665
Ethene (A01) is one of the simplest organic molecules and serves as a fundamental benchmark for excited-state dynamics. Upon photoexcitation, it undergoes a torsional motion around the double bond, leading to a well-defined conical intersection at a 90° torsion angle. This makes ethene a widely used system for testing nonadiabatic molecular dynamics and surface hopping methods.
SMILES:
C=C
Trajectories:
338 (#133109, tmax: 200 fs)
Propene (C3H6)
Propene (A02) is a small alkene that extends the ethene (A01) system by introducing a methyl group, which influences both steric and electronic properties. Like A01, it undergoes torsional motion in the excited state, providing a slightly more complex test case for nonadiabatic dynamics.
SMILES:
CC=C
Initial conditions:
#9731
Trajectories:
408 (#161971, tmax: 200 fs)
2-Butene (C4H8)
2-Butene (A03) is a key model system for E/Z-isomerization, a fundamental photochemical process in which a molecule undergoes double-bond rotation upon excitation. Its ability to switch between E and Z-configurations makes it an important case for studying excited-state reaction pathways.
SMILES:
CC=CC
Initial conditions:
#16731
Trajectories:
58 (#17328, tmax: 150 fs)
Fulvene (C6H6)
Fulvene (R01) is a six-membered ring system known for its ultrafast excited-state deactivation. After photoexcitation, the molecule rapidly decays through a conical intersection that involves planarization of the methylene group. Its well-defined excited-state dynamics make it a common benchmark for theoretical studies.
SMILES:
C=C1C=CC=C=C1
Initial conditions:
#20032
Trajectories:
–
Cyclohexa-1,3-diene (C6H8)
1,3-Cyclohexadiene (R02) undergoes a photochemical electrocyclic ring-opening reaction upon excitation, forming an open-chain structure. This process is an important example of pericyclic photochemistry and serves as a model for studying light-induced structural rearrangements.
SMILES:
C1CC=CC=C1
Initial conditions:
#0
Trajectories:
118 (#92808, tmax: 400 fs)
Tyrosin (C9H11NO3)
Tyrosine (R03) is an amino acid with a phenol side chain that exhibits complex photochemical behavior. It was the first biological molecule in which hydrogen atom roaming—a phenomenon where an excited-state hydrogen migrates before dissociation—was observed. Understanding its excited-state properties is crucial for studying photochemical processes in biomolecules.
SMILES:
C1=CC(=CC=C1CC(C(=O)O)N)O
Initial conditions:
#17265
Trajectories:
–
Methylideneazanium (CH4N+)
The methylenimmonium cation (I01) is a small charged system that undergoes ultrafast internal conversion upon excitation. This rapid nonradiative decay makes it an ideal model for studying excited-state deactivation mechanisms in charged species.
SMILES:
C=[NH2+]
Initial conditions:
#4000
Trajectories:
200 (#39365, tmax: 100 fs)
Diiodimethane (CH2I2)
Diiodomethane (H01) is a halogenated molecule known for its strong spin-orbit coupling and photodissociation dynamics. Upon excitation, it undergoes iodine dissociation, making it a key system for studying heavy-atom effects in excited-state chemistry.
SMILES:
C(I)I
Initial conditions:
#60856
Trajectories:
–
Methanethione (CH2S)
Methanethione (T01) is a sulfur-containing molecule that exhibits slow singlet-to-triplet intersystem crossing. This process, where the molecule transitions between different spin states, provides valuable insights into nonradiative relaxation and spin-orbit coupling effects.
SMILES:
C=S
Initial conditions:
#4855
Trajectories:
–
Wizard_game
Discover the Method Finder game on our website! This interactive game helps you find the ideal calculation method or simulation for your molecule. Answer a series of questions tailored to your needs, and let the game guide you to the perfect solution. It's a fun and informative way to explore different methods and make informed choices. Start playing now and unlock the best approach for your calculations or simulations.
Wizard_td Dft
TD-DFT (Time-Dependent Density Functional Theory) is a computational method used in quantum chemistry to study electronic excitations. It extends the widely used DFT method to calculate excited states and transitions. TD-DFT treats excited states as perturbations on the ground state and uses the time-dependent electron density to describe them. It is used to analyze absorption spectra, electronic transitions, and optical properties in various fields.
System Size:
◼️◼️◼️◼️◼️
Computational Cost:
◼️🔲🔲🔲🔲
CASSCF
CASSCF (Complete Active Space Self-Consitent Field) is ...
System Size:
◼️◼️🔲🔲🔲
Computational Cost:
◼️◼️◼️🔲🔲
[2+2] cycloaddition (octamethylcubane)
Some description ... Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet. Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet.
4π-disrotatory electrocyclizations (norbornene)
Some description ... Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet. Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet.
cis/trans isomerization (butene)
Some description ... Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet. Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet.
Phototwisting and -stretching Methylenimmonium cation (CNH4)
Some description about methylenimmonium and the databse, and what excited state chemistry this molecule shows ... Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet. Lorem ipsum dolor sit amet, consetetur sadipscing elitr, sed diam nonumy eirmod tempor invidunt ut labore et dolore magna aliquyam erat, sed diam voluptua. At vero eos et accusam et justo duo dolores et ea rebum. Stet clita kasd gubergren, no sea takimata sanctus est Lorem ipsum dolor sit amet.
