An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
Fuente:
arXiv
Saved in:
| Main Authors: | Attal, Loïse, Falvo, Cyril, Parneix, Pascal |
|---|---|
| Format: | Preprint |
| Published: |
2025
|
| Subjects: | |
| Online Access: | |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Similar Items
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)
Coherent state switching using vibrational polaritons in an asymmetric double-well potential
by: Attal, Loïse, et al.
Published: (2023)
by: Attal, Loïse, et al.
Published: (2023)
Modeling the emission spectra of polycyclic aromatic hydrocarbons by recurrent fluorescence
by: Borja, Damien, et al.
Published: (2026)
by: Borja, Damien, et al.
Published: (2026)
Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy
by: Schnappinger, Thomas, et al.
Published: (2024)
by: Schnappinger, Thomas, et al.
Published: (2024)
Addressing intramolecular vibrational redistribution in a single molecule through pump and probe surface-enhanced vibrational spectroscopy
by: Loirette-Pelous, Aurelian, et al.
Published: (2026)
by: Loirette-Pelous, Aurelian, et al.
Published: (2026)
Long-wave mid-infrared cavity-enhanced frequency comb spectroscopy of cold, complex molecules
by: Baradaran, Negar, et al.
Published: (2025)
by: Baradaran, Negar, et al.
Published: (2025)
Analysis of intramolecular modes of liquid water in two-dimensional spectroscopy: a classical hierarchical equations of motion approach
by: Hoshino, Ryotaro, et al.
Published: (2025)
by: Hoshino, Ryotaro, et al.
Published: (2025)
Theoretical molecular spectroscopy of actinide compounds: The ThO molecule
by: Zaitsevskii, Andrei V., et al.
Published: (2023)
by: Zaitsevskii, Andrei V., et al.
Published: (2023)
Reactive molecular dynamics approach to PFAS plasma oxidation in water
by: Richard, Axel, et al.
Published: (2025)
by: Richard, Axel, et al.
Published: (2025)
Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
by: Li, Jiachen, et al.
Published: (2024)
by: Li, Jiachen, et al.
Published: (2024)
Orbital-optimized versus time-dependent density functional calculations of intramolecular charge transfer excited states
by: Selenius, Elli, et al.
Published: (2023)
by: Selenius, Elli, et al.
Published: (2023)
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)
MACE4IRmol: An uncertainty-aware foundation model for molecular infrared spectroscopy
by: Bhatia, Nitik, et al.
Published: (2025)
by: Bhatia, Nitik, et al.
Published: (2025)
Understanding inner-shell excitations in molecules through spectroscopy of the 4f hole states of YbF
by: Popa, S., et al.
Published: (2024)
by: Popa, S., et al.
Published: (2024)
Extended dissipaton theory for higher-order bath couplings and application to non-Condon spectroscopy with anharmonicity
by: Zhu, Zi-Fan, et al.
Published: (2025)
by: Zhu, Zi-Fan, et al.
Published: (2025)
Does the total energy difference method for modelling core level photoemission fail for bigger molecules?
by: Berholts, Marta, et al.
Published: (2026)
by: Berholts, Marta, et al.
Published: (2026)
Range separation of the interaction potential in intermolecular and intramolecular symmetry-adapted perturbation theory
by: Luu, Du, et al.
Published: (2024)
by: Luu, Du, et al.
Published: (2024)
Production and spectroscopy of cold radioactive molecules
by: Conn, Chandler J., et al.
Published: (2025)
by: Conn, Chandler J., et al.
Published: (2025)
Comparison of Matsubara dynamics with exact quantum dynamics for an oscillator coupled to a dissipative bath
by: Prada, Adam, et al.
Published: (2022)
by: Prada, Adam, et al.
Published: (2022)
A charge-density machine-learning workflow for computing the infrared spectrum of molecules
by: Hazra, Suman, et al.
Published: (2025)
by: Hazra, Suman, et al.
Published: (2025)
Quantum Gaussian process model of potential energy surface for a polyatomic molecule
by: Dai, Jun, et al.
Published: (2022)
by: Dai, Jun, et al.
Published: (2022)
Accelerated lignocellulosic molecule adsorption structure determination
by: Jestilä, Joakim S., et al.
Published: (2023)
by: Jestilä, Joakim S., et al.
Published: (2023)
Neural canonical transformations for vibrational spectra of molecules
by: Zhang, Qi, et al.
Published: (2024)
by: Zhang, Qi, et al.
Published: (2024)
Fourier-transform spectroscopy and relativistic electronic structure calculation on the $c^3Σ^+$ state of KCs
by: Kruzins, Artis, et al.
Published: (2021)
by: Kruzins, Artis, et al.
Published: (2021)
Angle-resolved photoelectron spectroscopy of the DABCO molecule probed with VUV radiation
by: Scognamiglio, Audrey, et al.
Published: (2026)
by: Scognamiglio, Audrey, et al.
Published: (2026)
Nonadiabatic couplings drive ultrafast, mode-selective intramolecular vibrational energy redistribution in flavins
by: Timmer, Daniel, et al.
Published: (2026)
by: Timmer, Daniel, et al.
Published: (2026)
Shake-down spectroscopy as state- and site-specific probe of ultrafast chemical dynamics
by: Thompson, Henry J., et al.
Published: (2025)
by: Thompson, Henry J., et al.
Published: (2025)
Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces
by: Sunaga, Ayaki, et al.
Published: (2026)
by: Sunaga, Ayaki, et al.
Published: (2026)
Transferable excited-state dynamics enable screening of fluorescent protein chromophores
by: Barrett, Rhyan, et al.
Published: (2026)
by: Barrett, Rhyan, et al.
Published: (2026)
Absorption spectroscopy for laser cooling and high-fidelity detection of barium monofluoride molecules
by: Rockenhäuser, Marian, et al.
Published: (2023)
by: Rockenhäuser, Marian, et al.
Published: (2023)
Precision spectroscopy of non-thermal molecular plasmas using mid-infrared optical frequency comb Fourier transform spectroscopy
by: Sadiek, Ibrahim, et al.
Published: (2024)
by: Sadiek, Ibrahim, et al.
Published: (2024)
Correlated vibration-solvent and Duschinsky effects on electron transfer dynamics and optical spectroscopy
by: Zhu, Zi-Fan, et al.
Published: (2025)
by: Zhu, Zi-Fan, et al.
Published: (2025)
Full quantum state control of chiral molecules
by: Lee, JuHyeon, et al.
Published: (2024)
by: Lee, JuHyeon, et al.
Published: (2024)
Long-range states in collisions of ultracold molecules
by: Croft, James F. E., et al.
Published: (2026)
by: Croft, James F. E., et al.
Published: (2026)
Bath-induced stabilization of classical non-linear response in two dimensional infrared spectroscopy
by: Dutta, Rajesh, et al.
Published: (2025)
by: Dutta, Rajesh, et al.
Published: (2025)
Transmission spectroscopy of CF$_4$ molecules in intense x-ray fields
by: Jin, Rui, et al.
Published: (2024)
by: Jin, Rui, et al.
Published: (2024)
Machine learning the two-electron reduced density matrix in molecules and condensed phases
by: B., Jessica A. Martinez, et al.
Published: (2026)
by: B., Jessica A. Martinez, et al.
Published: (2026)
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)
Numerical investigation of the quantum inverse algorithm on small molecules
by: Cainelli, Mauro, et al.
Published: (2024)
by: Cainelli, Mauro, et al.
Published: (2024)
Ab initio study of electronic states and radiative properties of the AcF molecule
by: Skripnikov, Leonid V., et al.
Published: (2023)
by: Skripnikov, Leonid V., et al.
Published: (2023)
Similar Items
-
Modeling the dynamics of quantum systems coupled to large dimensional baths using effective energy states
by: Attal, Loïse, et al.
Published: (2023) -
Coherent state switching using vibrational polaritons in an asymmetric double-well potential
by: Attal, Loïse, et al.
Published: (2023) -
Modeling the emission spectra of polycyclic aromatic hydrocarbons by recurrent fluorescence
by: Borja, Damien, et al.
Published: (2026) -
Disentangling collective coupling in vibrational polaritons with double quantum coherence spectroscopy
by: Schnappinger, Thomas, et al.
Published: (2024) -
Addressing intramolecular vibrational redistribution in a single molecule through pump and probe surface-enhanced vibrational spectroscopy
by: Loirette-Pelous, Aurelian, et al.
Published: (2026)