Pith. sign in

REVIEW 3 major objections 7 minor 27 references

Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction

T0 review · 3 major / 7 minor · reviewed 2026-08-07 · deepseek-v4-flash

Challenge this review Re-run · record.json Download PDF Read on arXiv ↗ Review JSON

Pith's one-line read Converged quantum dynamics predicts two coherent oscillatory patterns in the early-time photoisomerization of a retinal chromophore model that earlier simulations missed.

desk verdict A credible benchmark correction with a real new oscillation signal, though the physical interpretation leans on an approximate kinetic operator. read the letter →

arxiv 2505.20823 v2 pith:6H6IN4EB submitted 2025-05-27 physics.chem-ph

Mohammad Aarabi , Emanuele Marsili , Massimo Olivucci , David Lauvergnat , Federica Agostini , Marco Garavelli , Fabrizio Santoro This is my paper · ORCID
classification physics.chem-ph
keywords quantumdynamicsphotoisomerizationcis-PSB3retinalchromophoremodelnonadiabaticconicalintersectioncoherentoscillationssurfacehopping
verification ladder T0 review T1 audit T2 compute T3 formal

The pith

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

The reading

This paper revisits the quantum dynamics of a two-electronic-state, three-vibrational-mode model of the retinal chromophore fragment cis-PSB3, a standard benchmark for trajectory-based methods in photoisomerization. The authors show that the earlier quantum-dynamics results for this model were not converged: with a much larger torsional basis (256 Fourier functions instead of 136), the ground-state populations develop two coherent oscillatory patterns that were absent before. A step-like rise in the ground-state cis population with about a 30 fs period appears after roughly 60 fs, and an $S_0$ trans-to-cis back-reaction produces a second oscillation with roughly a 100 fs period. Because the converged results closely match surface-hopping trajectories, the paper concludes that the earlier assessment of quantum-classical methods must be revised. The wider point is that even reduced-dimensionality photoisomerization models need very large bases to capture large-amplitude torsional motion.

What carries the argument

The argument is carried by a two-electronic-state, three-vibrational-mode analytical model of cis-PSB3 whose coordinates are the bond-length-alternation stretch (BLA), the reactive double-bond torsion (Tors), and the hydrogen-out-of-plane wag (HOOP). The numerical machinery is a converged primitive basis: 256 Fourier functions for Tors (up to 384 tested), 30 harmonic-oscillator functions for BLA, 60 for HOOP, with Short Iterative Lanczos propagation cross-checked against MCTDH runs using up to 160 single-particle functions on Tors in $S_0$ and 110 in $S_1$. The physical mechanism that carries the discovery is kinetic-energy redistribution: after population transfer through the $S_0/S_1$ conical intersection, the low-frequency Tors mode receives a large amount of kinetic energy, enabling the large-amplitude motion and the ground-state back-reaction, while the ~30 fs period of the $S_0$ cis steps matches the HOOP kinetic-energy oscillation.

What would settle it

A decisive calculation is to propagate the same model with a coordinate-dependent kinetic energy operator: if the ~30 fs and ~100 fs oscillations vanish or move outside numerical error, the constant-metric approximation is their source rather than a robust dynamical feature.

Watch

Extended reading notes

Core claim

On the paper's own terms, the central discovery is that the quantum dynamics of the two-state ($S_0/S_1$), three-mode cis-PSB3 model was not converged in the earlier benchmark: enlarging the torsional Fourier basis from 136 to 256 points (with tests up to 384) changes the ground-state populations qualitatively, not just quantitatively. After convergence, the $S_0$ cis population rises in step-like increments with roughly a 30 fs period starting near 60 fs, and the $S_0$ trans population shows a maximum near 85 fs, a minimum near 125 fs, and renewed growth toward 195 fs. The latter is interpreted as a trans-to-cis back-reaction on the ground state driven by the large kinetic energy accumulated in the torsional mode, with a correlated loss in $S_0$ trans population of about 0.1 between 86 and 130 fs. The same converged dynamics puts the short-time quantum yield near 0.75 at about 75 fs and brings surface-hopping methods (TSH and TSH-EDC) into close agreement with the quantum reference, while Ehrenfest and CT-MQC agree only qualitatively.

Load-bearing premise

The load-bearing premise is that the two-state, three-mode model, with its simplified kinetic-energy operator that treats the coordinates as independent with fixed inertial factors, faithfully represents the large-amplitude torsional and HOOP motion of cis-PSB3; if that reduced model is unrepresentative, the predicted oscillations hold only for the model.

Editorial extensions

If this is right

  • The earlier quantum-dynamics benchmark for this model is superseded; assessments of trajectory methods based on it must be revised, with TSH and TSH-EDC now matching the converged quantum reference closely.
  • The ground-state cis and trans populations of the model are non-monotonic, so the time-dependent quantum yield oscillates rather than rising to a plateau.
  • The HOOP mode actively shapes early-time relaxation: its kinetic-energy period coincides with the ~30 fs steps in the ground-state cis population.
  • MCTDH users need to converge the number of single-particle functions along strongly excited torsional coordinates; too few SPFs reproduce the same missing oscillations as the small primitive grid.
  • The model, once converged, provides a consistent reference for the photoisomerization quantum yield at short times, near 0.75 at about 75 fs.

Reading between the lines

Editorial extensions of the paper, not claims the author makes directly.

  • This reading suggests that the need for very large torsional bases is likely generic for reduced-dimensionality photoisomerization models, because photoexcitation concentrates kinetic energy in the low-frequency large-amplitude mode.
  • A testable extension is to repeat the dynamics with a coordinate-dependent kinetic energy operator; if the oscillation periods or amplitudes change substantially, the predicted coherence is partly an artifact of the constant-metric approximation.
  • Should the oscillations survive coupling to additional modes and a dissipative environment, they could be observable in femtosecond pump-probe experiments as periodic modulations of ground-state recovery in retinal chromophore models.
  • The near-quantitative agreement between converged quantum dynamics and surface hopping raises the option of using TSH as a substitute benchmark when full quantum convergence is impractical, with a torsional convergence check standing in for the quantum basis check.
Share X Bluesky LinkedIn Reddit HN

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, and a circularity audit.

Referee Report

3 major / 7 minor

Summary. The paper revisits the quantum dynamics of the two-state, three-mode model of the cis-PSB3 photoisomerization originally studied in Ref. [13]. Using much larger primitive basis sets along the torsional coordinate (up to 256 Fourier grid points, versus 136 in Ref. [13]), as well as cross-checks with the ElVibRot code and MCTDH calculations with up to 160 SPFs, the authors find that the earlier quantum dynamics was unconverged. The converged calculations reveal two coherent oscillatory features in the ground-state populations: step-like oscillations in the cis population with a period of about 30 fs starting around 60 fs, and a trans-to-cis back-reaction with a period of about 100 fs. The authors further compare with trajectory-based methods and report that TSH and TSH-EDC are in close agreement with the converged QD results, whereas Ehrenfest and CT-MQC show only qualitative agreement. The paper highlights the challenge of converging QD for large-amplitude torsional motion.

Significance. If the results are correct, the paper provides an important correction to a widely used benchmark for nonadiabatic dynamics methods, demonstrating that the previous QD reference was unconverged and that surface-hopping methods perform better than previously assessed. The identification of coherent oscillations and a ground-state back-reaction is a new physical prediction of the model. The study also provides a valuable cautionary example of the large number of basis functions or SPFs needed to converge quantum dynamics for strongly anharmonic large-amplitude motion. Notable strengths are the extensive convergence testing across two independent codes (Quantics and ElVibRot), the systematic MCTDH convergence study, and the direct comparison with multiple trajectory-based methods.

major comments (3)
  1. [Section 2, kinetic energy operator discussion] The central physical claim of coherent oscillations and the trans-to-cis back-reaction relies on the kinetic energy operator, which the authors state is the approximate constant-diagonal-metric operator of Ref. [13]. For the large-amplitude torsional motion invoked to explain the oscillations, the exact G-matrix is coordinate-dependent; the constant metric is an untested approximation. Please test the sensitivity of the populations and kinetic energies to this approximation (e.g., by using a coordinate-dependent G-matrix or an exact kinetic operator for the three curvilinear coordinates), or at a minimum provide a quantitative argument for why the constant-metric operator is accurate in the region explored by the wavepacket. Without this, the title-level claim that 'Quantum Dynamics Predicts Coherent Oscillatory Behavior' may be a property of the approximate operator rather than of the model molecular system.
  2. [Section 2, convergence tests] The claim that the calculations are 'fully converged' is based on visual overlap of population curves, with no quantitative error measure. Given the non-monotonic approach to convergence shown in Fig. 3 (magenta, light-green, orange, dark-green for 94, 136, 162, 192 grid points), please provide quantitative measures such as integrated absolute differences between successive basis sizes (e.g., Nq=256 vs 384, or 192 vs 256) or norm-based wavepacket differences. Also, although the text states tests up to Nq=384 were performed, no 384-point curve is shown; please display it or report the difference from the 256-point result. This quantitative evidence is needed to support the central assertion that Ref. [13] was unconverged and that the new oscillations are converged features.
  3. [Section 3, comparison with quantum-classical methods] The statement that TSH and TSH-EDC are in 'quantitative agreement' and that Ehrenfest/CT-MQC are not is based on visual inspection of the population curves and kinetic energy plots. Please provide quantitative error metrics (e.g., time-integrated absolute deviations from the QD reference for each population and for the quantum yield) to support the revised benchmark conclusions. This is particularly important because the paper's message includes a reassessment of the performance of trajectory-based methods.
minor comments (7)
  1. [Section 2, Figure 3] The light-green curves are labeled both as the Ref. [13] result (32-136-60 grid) and as one of the convergence series with Nq=136; this dual labeling is confusing and should be clarified in the caption or text.
  2. [Section 2, text] There are two typos: 'Tors ans HOOP' should be 'Tors and HOOP', and 'are non correctly reproduced' should be 'are not correctly reproduced'.
  3. [Section 2, Figure 2 caption] The caption does not specify the color-to-grid mapping for the various curves; please add a legend or explicit description in the text.
  4. [Section 3, HOOP period analysis] The matching of the HOOP kinetic energy period with the cis population oscillation period is stated qualitatively; please quantify both periods and, if possible, perform a simple Fourier analysis to support the claim.
  5. [Section 3, cis/trans partition] The cis/trans partition at Tors=±90 degrees is not tested; a brief statement about the sensitivity of the oscillation features to the dividing surface would be helpful.
  6. [Appendix A, MCTDH grid] The MCTDH calculations use 80, 256, and 90 grid points for BLA, Tors, and HOOP, which differs from the primitive basis in Table 1 (30, 256, 60); please state the reason for the increased BLA and HOOP grids in MCTDH.
  7. [Introduction, reference [10]] Reference [10] is cited as a preprint; please consider citing the published version if it has appeared.

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the oscillatory populations are emergent outputs of the fixed model Hamiltonian, not quantities fitted or defined in terms of the prediction.

full rationale

The paper's derivation chain is self-contained with respect to the claimed new results. The two-state, three-mode Hamiltonian, the approximate kinetic energy operator with constant diagonal metric, and the initial vibrational wavepacket are all taken as fixed inputs from Refs. [11,13], as stated in Section 2: 'we only adopted the approximate kinetic energy operator of Ref.[13] with a constant and diagonal metric tensor.' The claimed coherent oscillations—step-like rises in P_S0_cis with ~30 fs period and the trans-to-cis back-reaction with ~100 fs period—are emergent time-dependent populations obtained by propagating the wavepacket on this fixed model. No parameter is fitted to these populations, and no equation defines the oscillations in terms of the trajectory results or the basis-set sizes. The trajectory-based data from Ref. [13] are used only for comparison and interpretation, not as inputs to the quantum propagation. The convergence claim against Ref. [13] is supported by this paper's own extensive convergence tests, including comparisons between Quantics and ElVibRot and between grid-based propagation and MCTDH with large SPF counts; it is not merely asserted by self-citation. The manuscript transparently acknowledges the KEO approximation and the neglect of additional modes and environment as limitations (Section 2 and Conclusions), which are correctness/extrapolation concerns rather than circular reasoning. The reference to Ref. [13] for the model and for qualitative trajectory-based expectations is a normal inheritance of inputs, not a derivation of the output. Under the hard rules, this does not constitute circularity. Therefore, the circularity score is 0.

Assumptions & free parameters 4 free parameters · 4 assumptions · 0 invented entities

The paper is a numerical study of an imported model; it introduces no new entities and fits no new parameters. The free parameters listed are inherited from the prior model construction or chosen simulation setup, and the assumptions about the model, kinetic operator, and isomer partition bound the scope of the claim.

free parameters (4)
  • Model Hamiltonian PES and coupling parameters (diabatic BLA/Tors/HOOP model) = Not restated; from Refs [11,13]
    The potential energy surfaces and couplings were fitted to XMCQDPT2 ab initio data in prior work. The present results depend on them but do not refit them; errors in the model propagate into the predicted oscillations.
  • Approximate KEO metric constants G_rr, G_theta_theta, G_phi_phi = 7.981e-5, 2.599e-5, 40.375e-5 a.u.
    Constants in the approximate kinetic energy operator adopted from Ref [13]; treated as fixed inputs, but the large-amplitude Tors dynamics relies on this approximation.
  • Initial wavepacket centroid and widths = r=0.1725 a.u., theta=0, phi=0; sigma_r=0.07720, sigma_theta=0.09165, sigma_phi=0.20305 a.u.
    Chosen as in Ref [13] to represent a vertical Franck-Condon excitation; the dynamics and the oscillations depend on these initial conditions.
  • Cis/trans partition angle along Tors = Tors = ±90 degrees
    Populations and oscillations are defined relative to this arbitrary partition; changing the boundary would change the reported curves.
assumptions (4)
  • standard math The time-dependent Schrodinger equation solved with SIL and MCTDH is the correct dynamical equation for the model.
    Unproved background; all results depend on numerical solution of the TDSE with the given Hamiltonian.
  • domain assumption The two-state, three-mode Hamiltonian of Refs [11,13] captures the essential photoisomerization dynamics of cis-PSB3.
    The model omits all other vibrational modes and the environment; the paper acknowledges this in Section 4.
  • domain assumption The approximate kinetic energy operator with constant diagonal metric tensor is adequate for large-amplitude Tors/HOOP motion.
    Stated in Section 2 as adopted from Ref [13]; the very large-amplitude motions it describes might require a coordinate-dependent metric.
  • ad hoc to paper Assigning the wavepacket to cis or trans by integrating over Tors in (-90, 90) degrees is a meaningful partition.
    The populations and oscillations are defined relative to this partition; changing the boundary would change the reported curves.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction." pith.science (2026). https://pith.science/paper/6H6IN4EB

@misc{pith2026250520823,
  author       = {Pith},
  title        = {Pith review of: Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/6H6IN4EB}},
  note         = {Machine review of arXiv:2505.20823}
}
read the original abstract

In this work, we study the quantum dynamics of a photoisomerization reaction employing a two-electronic-state three-vibrational-mode model of the 2-cis-penta-2,4-dieniminium cation (cis-PSB3). In particular, we address two main issues: the challenges encountered in properly converging quantum dynamics calculations, even when a reduced-dimensionality molecular model is used; the emergence of a coherent oscillatory behavior in the formation of the trans isomer upon photoexcitation of cis-PSB3. The two issues are strictly related, since only upon reliable convergence, the simulated dynamics is able to capture the large amplitude motion associated to the torsion around the reactive bond, typical of photoisomerizations, which is due to the large amount of kinetic energy acquired by the vibrational modes after light excitation.

Figures

Figures reproduced from arXiv: 2505.20823 by the authors.

Figure 1
Figure 1. Schematic representation of BLA r = dC1C2+dC3C4 2 − dNC1+dC2C3+dC4C5 3 , Tors θ = dihedral (C1C2C3C4), and HOOP ϕ = dihedral (C1C2C3C4) − dihedral (H2C2C3H3) (the relation between HOOP and Tau, shown on the right, is Tau = Tors − HOOP/2) of cis￾PSB3. Reprinted with permission from Ref.[ 11] (J. Chem. Theory Comput. 2020, 16, 10, 6032-6048). Copyright 2020 American Chemical Society. The quantum dynamics (QD) of photo… view at source ↗
Figure 2
Figure 2. Time evolution of diabatic (left) and adiabatic (right) state populations, indicating [PITH_FULL_IMAGE:figures/full_fig_p007_2.png] view at source ↗
Figure 3
Figure 3. Time evolution of the adiabatic state populations, S [PITH_FULL_IMAGE:figures/full_fig_p008_3.png] view at source ↗
Figures from the paper (7 more)
Figure 4
Figure 4. Figure 4: Time evolution of the populations of the cis (left panels) and trans (right panels) [PITH_FULL_IMAGE:figures/full_fig_p011_4.png]
Figure 5
Figure 5. Figure 5: Time-dependent quantum yield obtained from the various simulations. The color [PITH_FULL_IMAGE:figures/full_fig_p013_5.png]
Figure 6
Figure 6. Figure 6: Time evolution of the nuclear kinetic energy along the BLA (left), Tors (center), [PITH_FULL_IMAGE:figures/full_fig_p014_6.png]
Figure 7
Figure 7. Figure 7: Two-dimensional Tors-HOOP nuclear density at 10 fs (top panels), 50 fs (middle [PITH_FULL_IMAGE:figures/full_fig_p016_7.png]
Figure 8
Figure 8. Figure 8: Dependence of the time evolution of diabatic (left) and adiabatic (right) state [PITH_FULL_IMAGE:figures/full_fig_p020_8.png]
Figure 9
Figure 9. Figure 9: Dependence of time evolution of the populations of the cis (left panels) and trans [PITH_FULL_IMAGE:figures/full_fig_p022_9.png]
Figure 10
Figure 10. Figure 10: Similar to Figure 9 but for the time-dependent quantum yield. The color code is [PITH_FULL_IMAGE:figures/full_fig_p023_10.png]

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

27 extracted references · 25 canonical work pages

  1. [13]

    Quantum and quantum-classical studies of the photoisomerization of a retinal chromophore model

    Marsili, E.; Olivucci, M.; Lauvergnat, D.; Agostini, F. Quantum and quantum-classical studies of the photoisomerization of a retinal chromophore model. J. Chem. Theory Comput. 2020, 16, 6032--6048

    work page 2020

  2. [1]

    Quantum-Mechanical Modeling of the Femtosecond Isomerization in Rhodopsin

    Hahn, S.; Stock, G. Quantum-Mechanical Modeling of the Femtosecond Isomerization in Rhodopsin . J. Phys. Chem. B 2000, 104, 1146--1149

    work page 2000

  3. [2]

    S _1 -S _2 conical intersection and ultrafast S _1 S _2 internal conversion in pyrazine

    Schneider, R.; Domcke, W. S _1 -S _2 conical intersection and ultrafast S _1 S _2 internal conversion in pyrazine . Chem. Phys. Lett. 1988, 150, 235--242

    work page 1988

  4. [3]

    Photoelectron Spectrum and Dynamics of the Uracil Cation

    Assmann, M.; K \"o ppel, H.; Matsika, S. Photoelectron Spectrum and Dynamics of the Uracil Cation . J. Phys. Chem. A 2015, 119, 866--875

    work page 2015

  5. [4]

    E.; Sanz Sanz, C.; Sapunar, M.; Do s li \'c , N.; Worth, G

    Coonjobeeharry, J.; Spinlove, K. E.; Sanz Sanz, C.; Sapunar, M.; Do s li \'c , N.; Worth, G. A. Mixed-quantum-classical or fully-quantized dynamics? A unified code to compare methods . Philos. Trans. R. Soc. A 2022, 380, 20200386

    work page 2022

  6. [5]

    Kortekaas, L.; Browne, W. R. The evolution of spiropyran: fundamentals and progress of an extraordinarily versatile photochrome. Chem. Soc. Rev. 2019, 48, 3406--3424

    work page 2019

  7. [6]

    Villar \'o n, D.; Wezenberg, S. J. Stiff-Stilbene Photoswitches: From Fundamental Studies to Emergent Applications . Angew. Chem. Int. Ed. 2020, 59, 13192--13202

    work page 2020

  8. [7]

    A.; Woolley, G

    Beharry, A. A.; Woolley, G. A. Azobenzene photoswitches for biomolecules. Chem. Soc. Rev. 2011, 40, 4422--4437

    work page 2011

Show all 27 references
  1. [8]

    N.; Frutos, L

    Schapiro, I.; Ryazantsev, M. N.; Frutos, L. M.; Ferr \'e , N.; Lindh, R.; Olivucci, M. The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects. J. Am. Chem. Soc. 2011, 133, 3354--3364, PMID: 21341699

    2011

  2. [9]

    K.; Balzade, Z.; Mahdavian, A

    Rad, J. K.; Balzade, Z.; Mahdavian, A. R. Spiropyran-based advanced photoswitchable materials: A fascinating pathway to the future stimuli-responsive devices. J. Photochem. Photobiol. C: Photochem. Rev. 2022, 51, 100487

    2022

  3. [10]

    Cigrang, L. E. et al. Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics. 2025; https://arxiv.org/abs/2502.14569

    2025 arXiv

  4. [11]

    H.; Yang, X.; De Vico, L.; Olivucci, M

    Marsili, E.; Farag, M. H.; Yang, X.; De Vico, L.; Olivucci, M. Two-state, three-mode parametrization of the force field of a retinal chromophore model. J. Phys. Chem. A 2019, 123, 1710--1719

    2019

  5. [12]

    Granovsky, A. A. Extended multi-configuration quasi-degenerate perturbation theory: The new approach to multi-state multi-reference perturbation theory. The Journal of Chemical Physics 2011, 134, 214113

    2011

  6. [14]

    Quantics: A general purpose package for Quantum molecular dynamics simulations

    Worth, G. Quantics: A general purpose package for Quantum molecular dynamics simulations. Comput. Phys. Commun. 2020, 248, 107040

    2020

  7. [15]

    ElVibRot-TnumTana Quantum Dynamics Code

    Lauvergnat, D. ElVibRot-TnumTana Quantum Dynamics Code . accessed in June 2023; https://github.com/lauvergn/ElVibRot-TnumTan

    2023

  8. [16]

    Meyer, H.-D.; Manthe, U.; Cederbaum, L. S. The multi-configurational time-dependent H artree approach. Chem. Phys. Lett. 1990, 165, 73--78

    1990

  9. [17]

    H.; J \"a ckle, A.; Worth, G

    Beck, M. H.; J \"a ckle, A.; Worth, G. A.; Meyer, H.-D. The multiconfiguration time-dependent Hartree ( MCTDH ) method: a highly efficient algorithm for propagating wavepackets. Phys. Rep. 2000, 324, 1--105

    2000

  10. [18]

    Multilayer multiconfiguration time-dependent H artree method: Implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine

    Vendrell, O.; Meyer, H.-D. Multilayer multiconfiguration time-dependent H artree method: Implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine. J. Chem. Phys. 2011, 134, 044135

    2011

  11. [19]

    Multilayer M ulticonfiguration T ime- D ependent H artree theory

    Wang, H. Multilayer M ulticonfiguration T ime- D ependent H artree theory. J. Phys. Chem. A 2015, 119, 7951--7965

    2015

  12. [20]

    Tully, J. C. Molecular dynamics with electronic transitions. J. Chem. Phys. 1990, 93, 1061--1071

    1990

  13. [21]

    Critical appraisal of the fewest switches algorithm for surface hopping

    Granucci, G.; Persico, M. Critical appraisal of the fewest switches algorithm for surface hopping. J. Chem. Phys. 2007, 126, 134114

    2007

  14. [22]

    K.; Agostini, F.; Gross, E

    Min, S. K.; Agostini, F.; Gross, E. K. U. Coupled-Trajectory Quantum-Classical Approach to Electronic Decoherence in Nonadiabatic Processes . Phys. Rev. Lett. 2015, 115, 073001

    2015

  15. [23]

    M.; Sangiogo Gil , E.; P., S

    Agostini, F.; Marsili, E.; Talotta, F.; Pieroni, C.; Villaseco Arribas, E.; Ibele, L. M.; Sangiogo Gil , E.; P., S. G-CTMQC . accessed in May 2025; https://gitlab.com/agostini.work/g-ctmqc

    2025

  16. [24]

    QuantumModelLib

    Lauvergnat, D. QuantumModelLib . accessed in May 2025; https://github.com/lauvergn/QuantumModelLib/tree/dev

    2025

  17. [25]

    The role of HOOP-modes in the ultrafast photo-isomerization of retinal models

    Weingart, O. The role of HOOP-modes in the ultrafast photo-isomerization of retinal models. Chem. Phys. 2008, 349, 348--355, Electron Correlation and Molecular Dynamics for Excited States and Photochemistry

    2008

  18. [26]

    Product formation in rhodopsin by fast hydrogen motions

    Weingart, O.; AltoÚ, P.; Stenta, M.; Bottoni, A.; Orlandi, G.; Garavelli, M. Product formation in rhodopsin by fast hydrogen motions. Phys. Chem. Chem. Phys. 2011, 13, 3645--3648

    2011

  19. [27]

    M.; Lugtenburg, J.; Fern \'a ndez, I.; Valentini, A.; Schapiro, I.; Olivucci, M.; Kukura, P.; Mathies, R

    Schnedermann, C.; Yang, X.; Liebel, M.; Spillane, K. M.; Lugtenburg, J.; Fern \'a ndez, I.; Valentini, A.; Schapiro, I.; Olivucci, M.; Kukura, P.; Mathies, R. A. Evidence for a vibrational phase-dependent isotope effect on the photochemistry of vision. Nature Chem. 2018, 10, 4...

    2018

Pith tools

Reviewed August 7, 2026 · model on record in the stance chip above.