Transferable excited-state dynamics enable screening of fluorescent protein chromophores
Fuente:
arXiv
Saved in:
| Main Authors: | Barrett, Rhyan, Wesely, Sophia, Westermayr, Julia |
|---|---|
| Format: | Preprint |
| Published: |
2026
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
by: Barrett, Rhyan, et al.
Published: (2023)
by: Barrett, Rhyan, et al.
Published: (2023)
Hierarchical generative modeling for the design of multi-component systems
by: Barrett, Rhyan, et al.
Published: (2026)
by: Barrett, Rhyan, et al.
Published: (2026)
Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
by: Barrett, Rhyan, et al.
Published: (2025)
by: Barrett, Rhyan, et al.
Published: (2025)
Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy
by: Weiske, Hendrik, et al.
Published: (2025)
by: Weiske, Hendrik, et al.
Published: (2025)
Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations
by: Barrett, Rhyan, et al.
Published: (2025)
by: Barrett, Rhyan, et al.
Published: (2025)
Direct readout of excited state lifetimes in chlorin chromophores under electronic strong coupling
by: McKillop, Alexander M., et al.
Published: (2025)
by: McKillop, Alexander M., et al.
Published: (2025)
Machine learning for smell: Ordinal odor strength prediction of molecular perfumery components
by: Fichtelmann, Peter, et al.
Published: (2025)
by: Fichtelmann, Peter, et al.
Published: (2025)
Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations
by: Shepard, Stuart, et al.
Published: (2025)
by: Shepard, Stuart, et al.
Published: (2025)
Direct unconstrained optimization of excited states in density functional theory
by: Pham, Hanh D. M., et al.
Published: (2025)
by: Pham, Hanh D. M., et al.
Published: (2025)
Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials
by: Tiefenbacher, Maximilian X., et al.
Published: (2025)
by: Tiefenbacher, Maximilian X., et al.
Published: (2025)
Freeze-and-release direct optimization method for variational calculations of excited electronic states
by: Schmerwitz, Yorick L. A., et al.
Published: (2025)
by: Schmerwitz, Yorick L. A., et al.
Published: (2025)
Theoretical study on the core-excited states of the allyl using CVS-icMRCISD method
by: Song, Qi, et al.
Published: (2024)
by: Song, Qi, et al.
Published: (2024)
The role of electronic excited states in the spin-lattice relaxation of spin-1/2 molecules
by: Mariano, Lorenzo A., et al.
Published: (2024)
by: Mariano, Lorenzo A., et al.
Published: (2024)
Quantum simulation of excited states from parallel contracted quantum eigensolvers
by: Benavides-Riveros, Carlos L., et al.
Published: (2023)
by: Benavides-Riveros, Carlos L., et al.
Published: (2023)
An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
by: Szabó, P. Bernát, et al.
Published: (2024)
by: Szabó, P. Bernát, et al.
Published: (2024)
Shadow excited state molecular dynamics with the \DeltaSCF method
by: Fajen, O. Jonathan, et al.
Published: (2025)
by: Fajen, O. Jonathan, et al.
Published: (2025)
Open-source implementation of the anti-Hermitian contracted Schrödinger equation for electronic ground and excited states
by: Gibney, Daniel, et al.
Published: (2026)
by: Gibney, Daniel, et al.
Published: (2026)
Nonadiabatic excited-state dynamics and energy gradients in the framework of FMO-LC-TDDFTB
by: Einsele, Richard, et al.
Published: (2024)
by: Einsele, Richard, et al.
Published: (2024)
Energy-filtered excited states and real-time dynamics served in a contour integral
by: Liao, Ke
Published: (2024)
by: Liao, Ke
Published: (2024)
Accessing the performance of CC2 for excited state dynamics: a benchmark study with pyrazine
by: Bi, Rui-Hao, et al.
Published: (2026)
by: Bi, Rui-Hao, et al.
Published: (2026)
A fluorescent-protein spin qubit
by: Feder, Jacob S., et al.
Published: (2024)
by: Feder, Jacob S., et al.
Published: (2024)
Ground and excited-state energies with analytic errors and short time evolution on a quantum computer
by: Stroschein, Timothy, et al.
Published: (2025)
by: Stroschein, Timothy, et al.
Published: (2025)
Exact tunneling splittings of rotationally excited states from symmetrized path-integral molecular dynamics
by: Zupan, Lea, et al.
Published: (2026)
by: Zupan, Lea, et al.
Published: (2026)
Local density approximation for excited states
by: Gould, Tim, et al.
Published: (2023)
by: Gould, Tim, et al.
Published: (2023)
Benchmarking DFT-based excited-state methods for intermolecular charge-transfer excitations
by: Bogo, Nicola, et al.
Published: (2024)
by: Bogo, Nicola, et al.
Published: (2024)
An excitation matched local correlation approach to excited state specific perturbation theory
by: Clune, Rachel, et al.
Published: (2025)
by: Clune, Rachel, et al.
Published: (2025)
An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
by: Attal, Loïse, et al.
Published: (2025)
by: Attal, Loïse, et al.
Published: (2025)
Ab-initio simulation of excited-state potential energy surfaces with transferable deep quantum Monte Carlo
by: Schätzle, Zeno, et al.
Published: (2025)
by: Schätzle, Zeno, et al.
Published: (2025)
Spectro-temporal symmetry in action-detected optical spectroscopy: highlighting excited-state dynamics in large systems
by: Charvátová, Kateřina, et al.
Published: (2024)
by: Charvátová, Kateřina, et al.
Published: (2024)
Complex-valued K-means clustering of interpolative separable density fitting algorithm for large-scale hybrid functional enabled \textit{ab initio} molecular dynamics simulations within plane waves
by: Jiao, Shizhe, et al.
Published: (2022)
by: Jiao, Shizhe, et al.
Published: (2022)
Computing excited eigenstates using inexact Lanczos methods and tree tensor network states
by: Rano, Madhumita, et al.
Published: (2025)
by: Rano, Madhumita, et al.
Published: (2025)
Transfer learning of GW-Bethe-Salpeter Equation excitation energies
by: Baum, Dario, et al.
Published: (2025)
by: Baum, Dario, et al.
Published: (2025)
Dissipative quantum algorithms for excited-state quantum chemistry
by: Li, Hao-En, et al.
Published: (2025)
by: Li, Hao-En, et al.
Published: (2025)
Accurate core-excited states via inclusion of core triple excitations in similarity-transformed EOM theory
by: Simons, Megan, et al.
Published: (2022)
by: Simons, Megan, et al.
Published: (2022)
Controlling molecular dynamics by exciting atoms in a cavity
by: Csehi, András, et al.
Published: (2024)
by: Csehi, András, et al.
Published: (2024)
Quantum-centric computation of molecular excited states with extended sample-based quantum diagonalization
by: Barison, Stefano, et al.
Published: (2024)
by: Barison, Stefano, et al.
Published: (2024)
Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
by: Attal, Loïse, et al.
Published: (2023)
by: Attal, Loïse, et al.
Published: (2023)
Transferability and Accuracy of Ionic Liquid Simulations with Equivariant Machine Learning Interatomic Potentials
by: Goodwin, Zachary A. H., et al.
Published: (2024)
by: Goodwin, Zachary A. H., et al.
Published: (2024)
State-specific density functionals for excited states from ensembles
by: Gould, Tim, et al.
Published: (2024)
by: Gould, Tim, et al.
Published: (2024)
Generalized coupled cluster theory for ground and excited state intersections
by: Rossi, Federico, et al.
Published: (2024)
by: Rossi, Federico, et al.
Published: (2024)
Similar Items
-
Reinforcement learning for traversing chemical structure space: Optimizing transition states and minimum energy paths of molecules
by: Barrett, Rhyan, et al.
Published: (2023) -
Hierarchical generative modeling for the design of multi-component systems
by: Barrett, Rhyan, et al.
Published: (2026) -
Transferable Machine Learning Potential X-MACE for Excited States using Integrated DeepSets
by: Barrett, Rhyan, et al.
Published: (2025) -
Statistics makes a difference: Machine learning adsorption dynamics of functionalized cyclooctine on Si(001) at DFT accuracy
by: Weiske, Hendrik, et al.
Published: (2025) -
Incorporating Long-Range Interactions via the Multipole Expansion into Ground and Excited-State Molecular Simulations
by: Barrett, Rhyan, et al.
Published: (2025)