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REVIEW 2 major objections 5 minor 79 references

Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory

T0 review · 2 major / 5 minor · reviewed 2026-08-11 · deepseek-v4-flash

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Pith's one-line read Quantum electron dynamics, not classical point charges, are what makes experimental Coulomb explosion ion momenta spread as widely as they do.

desk verdict Good semi-classical decomposition, but the main claim overreaches until a time-dependent-charge classical control is tested. read the letter →

arxiv 2412.06680 v1 pith:SBP2B6M4 submitted 2024-12-09 physics.chem-ph

Samuel S. Taylor , Cody Covington , Kálmán Varga This is my paper · ORCID
classification physics.chem-ph PACS 31.15.ee33.80.Rv
keywords Coulombexplosiontime-dependentdensityfunctionaltheoryquantumeffectsionmomentumdistributionsNewtonplotsangulardistributionkineticenergymolecularimaging
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 argues that the missing ingredient in classical Coulomb explosion simulations is the electrons themselves. Using time-dependent density functional theory, the authors find that when electron density is propagated in real time, all ions end up with lower kinetic energies and their trajectories spread over wider angles than the fixed-charge classical models predict. The broader, more diverse distributions match the patterns seen in experimental ion-momentum (Newton plot) measurements on acetylene, butane, and isoxazole. A sympathetic reader would care because Coulomb explosion imaging is used to reconstruct molecular structures, and the paper claims that classical analyses overstate how sharply that structure is defined.

What carries the argument

The load-bearing mechanism is real-time TDDFT with Ehrenfest dynamics: Kohn–Sham orbitals are propagated in time on a real-space grid, the laser field is applied in the dipole approximation, ions are moved classically under forces from the laser, Coulomb repulsion, and the gradient of the electron–ion interaction energy, and a complex absorbing potential removes ionized density. The comparison set is what isolates quantum effects: purely classical simulations that assign each atom its average post-ionization charge from the start, and semi-classical simulations that run TDDFT through the ionization phase and then switch to classical repulsion at t* when ionization ends. The semi-classical results sit close to the quantum ones, which locates the decisive quantum influence in the close-proximity, charge-evolving ionization phase rather than in the later separated-fragment dynamics.

What would settle it

Run a classical explosion model in which each ion's charge follows the same time-dependent ionization curve produced by the TDDFT runs, with the electron clouds still omitted. If that delayed-charging classical model already reproduces the quantum kinetic energies, then the energy lowering is a charging-schedule effect rather than a quantum electron effect, and only the angular broadening, if it persists as a quantum feature, remains a genuine electron-dynamics signature. The predicted difference is quantitative and directly checkable against the same Newton plots.

Watch

Extended reading notes

Core claim

The central discovery is that quantum effects, meaning the effects of explicitly propagated electron density, change the Coulomb explosion in a systematic way: lower final speeds for every ion and a broader, more varied set of final velocity vectors. In the quantum simulations the ions only acquire their full charge gradually as the laser pulse strips electrons away, and the remaining electron clouds exert attractive forces on the nuclei, so the repulsion is weaker and varies from run to run. The classical fixed-charge model, which switches on the full post-ionization charges at the first time step and has no electron density, produces faster, more collimated ions. Because the quantum Newton plots are visibly broader, the authors conclude that this broadening, rather than experimental noise or alignment effects, is what makes experimental ion momentum distributions look wider than the classical predictions.

Load-bearing premise

The attribution of the broader experimental ion distributions to quantum effects assumes that the classical baseline differs from the quantum runs only by missing electron dynamics, and not also because the classical model starts with full charges at t = 0 whereas the quantum model builds up charge gradually during the pulse.

Editorial extensions

If this is right

  • Classical fixed-charge Coulomb explosion models systematically overestimate final ion kinetic energies; quantum simulations give lower energies for all three molecules studied.
  • Newton plots from quantum simulations are broader than classical ones and closer to experiment, so structural reconstruction from Coulomb explosion imaging should use quantum or semi-classical distributions rather than classical point-charge spreads.
  • The semi-classical method—TDDFT through ionization, then classical—reproduces the quantum distributions to good approximation, suggesting a practical route for larger molecules where full quantum propagation is expensive.
  • Doubling the laser field strength increases ionization and ion speeds in both models, but the quantum-versus-classical differences persist, so the effect is not merely an artifact of low charge states.

Reading between the lines

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

  • A classical simulation with time-dependent charges matched to the TDDFT electron-loss curve might recover much of the kinetic-energy deficit, suggesting the 'quantum effect' label partly covers a delayed-ionization effect that a classical model could emulate.
  • The paper's comparisons are visual; quantifying the overlap between simulated and experimental Newton plots with a statistical measure would convert the qualitative match into a testable claim about the origin of the broadening.
  • If the quantum spread is as large as the paper indicates, Coulomb explosion imaging analyses should treat the classical-model angular precision as an upper bound on structural resolution, not the expected experimental uncertainty.
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Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

2 major / 5 minor

Summary. The paper compares three levels of simulation for laser-induced Coulomb explosion of acetylene, butane, and isoxazole: full real-time TDDFT with Ehrenfest ion dynamics, fixed-charge classical dynamics, and a semi-classical hybrid that switches from TDDFT to classical at a time t* after ionization. The central claim is that quantum electron dynamics lower the final kinetic energies of all ions and broaden the angular and momentum distributions relative to fixed-charge classical simulations, and that this broadening is the origin of the discrepancy between classical Coulomb-explosion simulations and experimental ion-momentum patterns from Ref. [58]. The TDDFT method, classical baseline construction, and semi-classical switching procedure are described in Section II; results for the three molecules are presented in Section III; Section IV summarizes the claims.

Significance. If established, the result is valuable for the Coulomb-explosion-imaging community because it would show that standard fixed-charge classical simulations omit a physically important ionization-phase effect, and it would provide an interpretation of the experimentally observed broad momentum distributions. The paper has clear strengths: it uses explicit real-time electron dynamics, reports consistent trends across three molecules and two field strengths, introduces a semi-classical control that localizes the differences to the ionization phase, and does not fit any target quantity to produce the quantum results. The main limitation is that the comparison does not cleanly separate 'time-dependent charging' from 'quantum electron dynamics,' and the paper does not quantitatively compare its quantum distributions with the experiment it cites.

major comments (2)
  1. [§II, Eq. (12) and §IV] The classical baseline assigns each atom a fixed charge equal to its average post-ionization value and applies full Coulomb repulsion from t=0, whereas the TDDFT runs accumulate ion charge gradually over the approximately 12–25 fs ionization window. Section IV itself states that the kinetic-energy reduction is 'primarily due to ... the gradual increase in ion charge during ionization.' Therefore, a classical control simulation with charges ramped according to the TDDFT ionization curve, or at least with the same delayed onset of repulsion, is required before the lower kinetic energies and broader angular distributions can be attributed to quantum electron dynamics. As written, the comparison demonstrates that the fixed-charge/t=0 classical model is inadequate, not that electron dynamics beyond time-dependent charging are responsible for the broadening.
  2. [Introduction and §IV, Ref. [58]] The paper claims that quantum TDDFT results 'align closely' with experimental observations and that the experimentally observed broader momentum distributions are due to the quantum effects identified in this work, but no quantitative comparison with the experimental data of Ref. [58] is presented. The figures compare classical, semi-classical, and quantum simulations only with each other. A direct comparison, such as measured versus simulated Newton-plot widths or kinetic-energy distributions for isoxazole, is needed to support the experimental-broadening claim; absent that, the statement overreaches what the simulations alone can establish.
minor comments (5)
  1. [Abstract] The phrase 'lower kinetic energies all ions' is missing a preposition; it should read 'lower kinetic energies for all ions.'
  2. [§III A, Figs. 2 and 3] The 'classical (with pulse)' runs are compared with the no-pulse classical results, but Eq. (12) contains no laser term and the text does not define how the pulse is added in those runs; please specify the modified equation or clarify the setup.
  3. [§III B, Fig. 10d] The angle convention in Fig. 10d is described with 'when when' and the treatment of Quadrant III as 180–270 degrees is physically equivalent to negative angles between -180 and -90 degrees; please clarify the plotting convention so the reader can interpret the x-axis unambiguously.
  4. [§III D] The sentence 'The choice of isoxazole as the target molecule was motivated by previous by the aforementioned recent study [58]' contains a doubled phrase and should be rewritten.
  5. [§II, t* definition] The transition time t* is selected using the electron count from a single quantum trajectory; if the semi-classical simulations all use the same t*, please state whether the spread in ionization completion times across trajectories was considered, since per-trajectory variations could affect the comparison.

Circularity Check

0 steps flagged · score 1.0 of 10

No significant circularity: classical charges come from quantum averages but function as a baseline, not as fitted targets; the claimed differences are emergent simulation outputs, with the main issue being a confounding control rather than a circular reduction.

full rationale

The paper's central claim—that TDDFT quantum simulations yield lower ionic kinetic energies and broader angular distributions than classical Coulomb explosion models, thereby explaining the experimental broadening—does not reduce to its inputs by construction. The classical simulations are initialized with 'the average charge observed post-ionization from the laser in the quantum Coulomb explosion simulations' (Section II), but these charges fix the comparison baseline only; they are not fit parameters tuned to reproduce the quantum kinetic energies, angular spreads, or Newton-plot broadenings that are the paper's outputs. The semi-classical crossover time is 'chosen as the time point after which the laser ceases to ionize the molecule' from the electron count, and the resulting semi-classical angular distributions closely match the quantum ones, which is an internal consistency check rather than a fitted reproduction. The existing self-citations to earlier TDDFT Coulomb-explosion work ([70-74], 'This approach has been successfully used to describe the Coulomb explosion of molecules') validate the computational machinery but are not used to force the present conclusion. The main limitation is confounding, not circularity: the classical runs apply constant post-ionization charges from t=0, whereas the quantum runs build charge gradually during ionization, so part of what is labeled a 'quantum effect' could be a delayed-charging effect; the paper itself attributes lower kinetic energies in part to 'the gradual increase in ion charge during ionization.' That missing control is an interpretational risk, but no equation or fitted parameter makes the claimed broadening true by definition. Accordingly, no circular step is identified.

Assumptions & free parameters 4 free parameters · 5 assumptions · 0 invented entities

The central comparison rests on the construction of the classical baseline (average fixed charges, no gradual charging), on the TDDFT approximations (ALDA, pseudopotentials, Ehrenfest nuclei), and on numerical choices (grid, time step, CAP, t*) that are not all convergence-tested. No new physical entities are introduced.

free parameters (4)
  • Classical model atomic charges = C2H2: C 2.07+, 2.26+, H 1+; butane (14 V/Å): C 1.9+, 1.8+, 1.8+, 2.0+, H 1+; butane (28 V/Å): C 3.9+, H 1+; isoxazole…
    These fixed charges are averages of the post-ionization charges from the TDDFT runs. They set the Coulomb repulsion in the classical baseline, so they directly shape the magnitude of the claimed quantum-classical differences.
  • Semi-classical transition time t* = 25 fs for C2H2
    Chosen by hand as the time when the electron count stops decreasing (Fig. 1). No sensitivity analysis is provided, and the choice defines how much of the dynamics is treated quantum mechanically in the semi-classical runs.
  • Laser pulse parameters = 800 nm, 7 fs FWHM, 14 V/Å (and 28 V/Å for butane)
    Taken from the companion experiment [58] with a reduced duration 'to accommodate the simulation window'; these are inputs, not fitted to the target result, but they set the ionization dynamics.
  • TDDFT numerical parameters (grid spacing, box size, time step, CAP width) = grid spacing 0.3 Å, 100 points per axis, time step 1 as, variable CAP positions
    No convergence study is shown; the choices affect the accuracy of the simulated electron dynamics and ionization yields, and the CAP positions determine where final velocities are measured.
assumptions (5)
  • domain assumption Ehrenfest dynamics with classical ions and a single TDDFT electronic state accurately captures the quantum effects relevant to Coulomb explosion.
    The nuclei are propagated classically via Eq. (11) using Ehrenfest forces; electron-nuclear correlation and decoherence beyond the mean-field force are neglected, so 'quantum effects' here are limited to electron density dynamics.
  • domain assumption The adiabatic LDA exchange-correlation functional (Perdew-Zunger parameterization) is accurate enough for the strong-field ionization dynamics.
    VXC in Eq. (1) is ALDA; self-interaction errors and the absence of memory effects are known limitations for ionization, but the paper relies on this standard approximation without benchmarking for the present molecules.
  • domain assumption The electrons absorbed by the complex absorbing potential are counted as ionized electrons, and the remaining electron density is localized.
    Eqs. (8)-(10) interpret N(0)-N(t) as the number of ejected electrons; this ignores any artificial absorption of bound density near the CAP and assumes the CAP does not perturb the ion dynamics.
  • domain assumption The initial state of each molecule is the equilibrium geometry with a 300 K Boltzmann distribution of ion velocities and no vibrational or conformational sampling.
    This initialization is stated in Section II; because the classical model also starts from this geometry, the width comparison across methods depends on this choice. The paper does not test how vibrational sampling would affect the distributions.
  • domain assumption The 1.5 Å distance from the CAP boundary is a consistent and meaningful point to record final ion velocities.
    Section III.B defines 'final velocity' at a tolerance distance from the CAP; this convention ensures equal path length but may bias comparisons if ions of different mass leave the box at different times, and no sensitivity test is shown.

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Cite this review

Pith. "Pith review of Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory." pith.science (2026). https://pith.science/paper/SBP2B6M4

@misc{pith2026241206680,
  author       = {Pith},
  title        = {Pith review of: Quantum effects of Coulomb explosion simulations revealed by time-dependent density-functional theory},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/SBP2B6M4}},
  note         = {Machine review of arXiv:2412.06680}
}
read the original abstract

This study investigates the influence of quantum effects on Coulomb explosion dynamics using time-dependent density functional theory (TDDFT) simulations, comparing classical, semi-classical, and quantum approaches. The goal is to elucidate how electron dynamics affect the kinetic energy, angular distribution, and final velocities of ejected ions. The results indicate that quantum effects result in lower kinetic energies all ions, deviating from classical predictions. Furthermore, quantum simulations exhibit broader angular distributions and more diverse ion trajectories, aligning closely with experimental observations. The research also highlights the role of laser intensity and the resultant ionization in enhancing quantum effects, particularly in modifying ion velocities and distributions. These findings provide a deeper understanding of the role of electron dynamics in Coulomb explosions, offering valuable insights for both experimental and theoretical studies of molecular fragmentation.

Figures

Figures reproduced from arXiv: 2412.06680 by the authors.

Figure 1
Figure 1. FIG. 1: Laser pulse intensity profile and electron count [PITH_FULL_IMAGE:figures/full_fig_p004_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2: Comparison of distances across classical, classical (with the pulse included), quantum, semi-classical, and [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3: Comparison of speed across classical, classical (with the pulse included), quantum, semi-classical, and [PITH_FULL_IMAGE:figures/full_fig_p006_3.png] view at source ↗
Figures from the paper (9 more)
Figure 4
Figure 4. Figure 4: FIG. 4: Coulomb explosion snapshots of one TDDFT quantum simulation. Axes are marked with tick marks at [PITH_FULL_IMAGE:figures/full_fig_p007_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5: Coulomb explosion snapshots of one classical simulation. Axes are marked with tick marks at intervals of [PITH_FULL_IMAGE:figures/full_fig_p007_5.png]
Figure 6
Figure 6. Figure 6: FIG. 6: Final speed and frequency histogram for each of the ions in C [PITH_FULL_IMAGE:figures/full_fig_p008_6.png]
Figure 7
Figure 7. Figure 7: FIG. 7: 3D final velocity projection plots of each carbon (blue) and hydrogen (red) ion resulting from Coulomb [PITH_FULL_IMAGE:figures/full_fig_p009_7.png]
Figure 8
Figure 8. Figure 8: FIG. 8: 2D xy-projection Newton plots of the final velocity of each carbon (blue) and hydrogen (red) atom resulting [PITH_FULL_IMAGE:figures/full_fig_p010_8.png]
Figure 9
Figure 9. Figure 9: FIG. 9: 2D yz-projection plots of the final velocity of each carbon (blue) and hydrogen (red) atom resulting from [PITH_FULL_IMAGE:figures/full_fig_p011_9.png]
Figure 10
Figure 10. Figure 10: FIG. 10: Angular distribution and final kinetic energy of each carbon (blue) and hydrogen (red) atom resulting from [PITH_FULL_IMAGE:figures/full_fig_p012_10.png]
Figure 11
Figure 11. Figure 11: FIG. 11: 3D final velocity projection Newton plots of each carbon (blue) and hydrogen (red) atom resulting from [PITH_FULL_IMAGE:figures/full_fig_p013_11.png]
Figure 12
Figure 12. Figure 12: FIG. 12: 3D projection plots of the final velocity of each carbon (blue), hydrogen (red), oxygen (green), and [PITH_FULL_IMAGE:figures/full_fig_p015_12.png]

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Works this paper leans on

79 extracted references · 70 canonical work pages

  1. [58]

    H. V. S. Lam, A. S. Venkatachalam, S. Bhattacharyya, K. Chen, K. Borne, E. Wang, R. Boll, T. Jahnke, V. Kumarappan, A. Rudenko, and D. Rolles, Differenti- ating three-dimensional molecular structures using laser- induced coulomb explosion imaging, Phys. Rev. Lett. 132, 123201 (2024)

    work page 2024

  2. [1]

    Keller, Recent developments in compact ultrafast lasers, Nature 424, 831 (2003)

    U. Keller, Recent developments in compact ultrafast lasers, Nature 424, 831 (2003)

    work page 2003

  3. [2]

    Krausz and M

    F. Krausz and M. Ivanov, Attosecond physics, Rev. Mod. Phys. 81, 163 (2009)

    2009

  4. [3]

    Palacios and F

    A. Palacios and F. Mart ´ ın, The quantum chem- istry of attosecond molecular science, WIREs Com- putational Molecular Science 10, e1430 (2020), https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/wcms.1430

    doi:10.1002/wcms.1430 2020

  5. [4]

    S. W. Crane, J. W. L. Lee, M. N. R. Ashfold, and D. Rolles, Molecular photodissociation dynamics re- vealed by coulomb explosion imaging, Phys. Chem. Chem. Phys. 25, 16672 (2023)

    work page 2023

  6. [5]

    Hishikawa, A

    A. Hishikawa, A. Iwamae, K. Hoshina, M. Kono, and K. Yamanouchi, Coulomb explosion dynamics of n2o in intense laser-field: Identification of new two-body and three-body fragmentation pathways, Research on Chem- ical Intermediates 24, 765 (1998)

    work page 1998

  7. [6]

    Pitzer, G

    M. Pitzer, G. Kastirke, M. Kunitski, T. Jahnke, T. Bauer, C. Goihl, F. Trinter, C. Schober, K. Henrichs, J. Becht, S. Zeller, H. Gassert, M. Waitz, A. Kuhlins, H. Sann, F. Sturm, F. Wiegandt, R. Wallauer, L. P. H. Schmidt, A. S. Johnson, M. Mazenauer, B. Spenger, S. Marquardt, S. Marquardt, H. Schmidt-B¨ ocking, J. Stohner, R. D¨ orner, M. Sch¨ offler, an...

    work page 2016

  8. [7]

    Luzon, E

    I. Luzon, E. Livshits, K. Gope, R. Baer, and D. Strasser, Making sense of coulomb explosion imaging, The Journal of Physical Chemistry Letters 10, 1361 (2019)

    work page 2019

Show all 79 references
  1. [8]

    Cornaggia, D

    C. Cornaggia, D. Normand, and J. Morellec, Role of the molecular electronic configuration in the coulomb frag- mentation of n2, c2h2 and c2h4 in an intense laser field, Journal of Physics B: Atomic, Molecular and Optical Physics 25, L415 (1992)

    1992

  2. [9]

    H. Wu, Y. Xue, J. Wen, H. Wang, Q. Fan, G. Chen, J. Zhu, F. Qu, and J. Guo, Theoretical and experimental studies on hydrogen migration in dissociative ionization of the methanol monocation to molecular ions h3+ and h2o+, RSC Adv. 9, 16683 (2019)

    2019

  3. [10]

    H. Xu, T. Okino, and K. Yamanouchi, Ultrafast hydrogen migration in allene in intense laser fields: Evidence of two-body coulomb explosion, Chemical Physics Letters 469, 255 (2009)

    2009

  4. [11]

    H. Xu, T. Okino, K. Nakai, K. Yamanouchi, S. Roither, X. Xie, D. Kartashov, M. Sch¨ offler, A. Baltuska, and M. Kitzler, Hydrogen migration and c–c bond breaking in 1,3-butadiene in intense laser fields studied by coin- cidence momentum imaging, Chemical Physics Letters 484, 1...

    2010

  5. [12]

    P. M. Kraus, M. C. Schwarzer, N. Schirmel, G. Urbasch, G. Frenking, and K.-M. Weitzel, Unusual mechanism for H3+ formation from ethane as obtained by fem- tosecond laser pulse ionization and quantum chemical calculations, The Journal of Chemical Physics 134, 114302 (2011), htt...

    2011 doi

  6. [13]

    Severt, E

    T. Severt, E. Weckwerth, B. Kaderiya, P. Feizollah, B. Jochim, K. Borne, F. Ziaee, K. R. P, K. D. Carnes, M. Dantus, D. Rolles, A. Rudenko, E. Wells, and I. Ben- Itzhak, Initial-site characterization of hydrogen migra- 16 tion following strong-field double-ionization of ethano...

    2024

  7. [14]

    S. Kwon, S. Sandhu, M. Shaik, J. Stamm, J. Sandhu, R. Das, C. V. Hetherington, B. G. Levine, and M. Dan- tus, What is the mechanism of h3+ formation from cy- clopropane?, The Journal of Physical Chemistry A 127, 8633 (2023)

    2023

  8. [15]

    M. J. Michie, N. Ekanayake, N. P. Weingartz, J. Stamm, and M. Dantus, Quantum coher- ent control of H3+ formation in strong fields, The Journal of Chemical Physics 150, 044303 (2019), https://pubs.aip.org/aip/jcp/article- pdf/doi/10.1063/1.5070067/15557309/044303 1 online.pdf

    2019 doi

  9. [16]

    Bhattacharyya, K

    S. Bhattacharyya, K. Borne, F. Ziaee, S. Pathak, E. Wang, A. S. Venkatachalam, X. Li, N. Marshall, K. D. Carnes, C. W. Fehrenbach, T. Severt, I. Ben-Itzhak, A. Rudenko, and D. Rolles, Strong-field-induced coulomb explosion imaging of tribromomethane, The Journal of Physical Ch...

    2022

  10. [17]

    M. Burt, R. Boll, J. W. L. Lee, K. Amini, H. K¨ ockert, C. Vallance, A. S. Gentleman, S. R. Mackenzie, S. Bari, C. Bomme, S. D¨ usterer, B. Erk, B. Manschwetus, E. M¨ uller, D. Rompotis, E. Savelyev, N. Schirmel, S. Techert, R. Treusch, J. K¨ upper, S. Trippel, J. Wiese, H. St...

    2017

  11. [18]

    Ditmire, T

    T. Ditmire, T. Donnelly, R. W. Falcone, and M. D. Perry, Strong x-ray emission from high-temperature plasmas produced by intense irradiation of clusters, Phys. Rev. Lett. 75, 3122 (1995)

    1995

  12. [19]

    McPherson, B

    A. McPherson, B. D. Thompson, A. B. Borisov, K. Boyer, and C. K. Rhodes, Multiphoton-induced x-ray emission at 4–5 kev from xe atoms with multiple core vacancies, Nature 370, 631 (1994)

    1994

  13. [20]

    Y. L. Shao, T. Ditmire, J. W. G. Tisch, E. Springate, J. P. Marangos, and M. H. R. Hutchinson, Multi-kev electron generation in the interaction of intense laser pulses with xe clusters, Phys. Rev. Lett. 77, 3343 (1996)

    1996

  14. [21]

    Allum, M

    F. Allum, M. Burt, K. Amini, R. Boll, H. K¨ ockert, P. K. Olshin, S. Bari, C. Bomme, F. Brauße, B. Cunha de Miranda, S. D¨ usterer, B. Erk, M. G´ el´ eoc, R. Ge- neaux, A. S. Gentleman, G. Goldsztejn, R. Guillemin, D. M. P. Holland, I. Ismail, P. Johnsson, L. Journel, J. K¨ up...

    2018

  15. [22]

    T. Endo, S. P. Neville, V. Wanie, S. Beaulieu, C. Qu, J. Deschamps, P. Lassonde, B. E. Schmidt, H. Fujise, M. Fushitani, A. Hishikawa, P. L. Hous- ton, J. M. Bowman, M. S. Schuurman, F. L´ egar´ e, and H. Ibrahim, Capturing roaming molecular fragments in real time, Science 370...

    2020 doi

  16. [23]

    Erattupuzha, C

    S. Erattupuzha, C. L. Covington, A. Russakoff, E. L¨ otstedt, S. Larimian, V. Hanus, S. Bubin, M. Koch, S. Gr¨ afe, A. Baltuˇ ska, X. Xie, K. Yamanouchi, K. Varga, and M. Kitzler, Enhanced ionisation of polyatomic molecules in intense laser pulses is due to energy up- shift an...

    2017

  17. [24]

    L´ egar´ e, K

    F. L´ egar´ e, K. F. Lee, A. D. Bandrauk, D. M. Villeneuve, and P. B. Corkum, Laser coulomb explosion imaging for probing ultra-fast molecular dynamics, Journal of Physics B: Atomic, Molecular and Optical Physics 39, S503 (2006)

    2006

  18. [25]

    Stapelfeldt, E

    H. Stapelfeldt, E. Constant, and P. B. Corkum, Wave packet structure and dynamics measured by coulomb ex- plosion, Phys. Rev. Lett. 74, 3780 (1995)

    1995

  19. [26]

    X. Hu, Y. Peng, X. Zhu, S. Yan, L. Liu, W. Feng, D. Guo, Y. Gao, S. Zhang, D. Zhao, D. Dong, B. Hai, J. Xu, S. Zhang, X. Ma, J. Wang, and Y. Wu, Breakdown of the coulomb-explosion imaging technique induced by the ultrafast rotation of fragments, Phys. Rev. A101, 012707 (2020)

    2020

  20. [27]

    Zhang, X

    X. Zhang, X. Zhao, H. Liu, Z. Yin, X. Zhao, P. Ma, X. Li, C. Wang, Q. Wang, S. Luo, and D. Ding, Ultrafast coulomb explosion of the nh3 dimer, trimer, and tetramer in strong laser fields, Phys. Rev. A 109, 023112 (2024)

    2024

  21. [28]

    Dantus, Ultrafast studies of elusive chemical reac- tions in the gas phase, Science 385, eadk1833 (2024), https://www.science.org/doi/pdf/10.1126/science.adk1833

    M. Dantus, Ultrafast studies of elusive chemical reac- tions in the gas phase, Science 385, eadk1833 (2024), https://www.science.org/doi/pdf/10.1126/science.adk1833

    2024 doi

  22. [29]

    E. G. Champenois, N. H. List, M. Ware, M. Britton, P. H. Bucksbaum, X. Cheng, M. Centurion, J. P. Cryan, R. Forbes, I. Gabalski, K. Hegazy, M. C. Hoffmann, A. J. Howard, F. Ji, M.-F. Lin, J. P. F. Nunes, X. Shen, J. Yang, X. Wang, T. J. Martinez, and T. J. A. Wolf, Femtosecond...

    2023

  23. [30]

    Ekanayake, M

    N. Ekanayake, M. Nairat, B. Kaderiya, P. Feizollah, B. Jochim, T. Severt, B. Berry, K. R. Pandiri, K. D. Carnes, S. Pathak, D. Rolles, A. Rudenko, I. Ben-Itzhak, C. A. Mancuso, B. S. Fales, J. E. Jackson, B. G. Levine, and M. Dantus, Mechanisms and time-resolved dynam- ics for...

    2017

  24. [31]

    Ekanayake, T

    N. Ekanayake, T. Severt, M. Nairat, N. P. Weingartz, B. M. Farris, B. Kaderiya, P. Feizollah, B. Jochim, F. Zi- aee, K. Borne, K. Raju P., K. D. Carnes, D. Rolles, A. Rudenko, B. G. Levine, J. E. Jackson, I. Ben-Itzhak, and M. Dantus, H2 roaming chemistry and the forma- tion o...

    2018

  25. [32]

    Vager, R

    Z. Vager, R. Naaman, and E. P. Kanter, Coulomb explo- sion imaging of small molecules, Science 244, 426 (1989), https://www.science.org/doi/pdf/10.1126/science.244.4903.426

    1989 doi

  26. [33]

    C. A. Schouder, A. S. Chatterley, J. D. Pickering, and H. Stapelfeldt, Laser-induced coulomb explosion imag- ing of aligned molecules and molecular dimers, Annual Review of Physical Chemistry 73, 323 (2022). 17

    2022

  27. [34]

    Herwig, K

    P. Herwig, K. Zawatzky, M. Grieser, O. Heber, B. Jordon-Thaden, C. Krantz, O. Novotn´ y, R. Repnow, V. Schurig, D. Schwalm, Z. Vager, A. Wolf, O. Trapp, and H. Kreckel, Imaging the absolute configuration of a chiral epoxide in the gas phase, Science 342, 1084 (2013), https://w...

    2013 doi

  28. [35]

    Mogyorosi, K

    K. Mogyorosi, K. Sarosi, and V. Chikan, Direct produc- tion of ch(a2 δ) radical from intense femtosecond near-ir laser pulses, The Journal of Physical Chemistry A 124, 8112 (2020)

    2020

  29. [36]

    Pitzer, M

    M. Pitzer, M. Kunitski, A. S. Johnson, T. Jahnke, H. Sann, F. Sturm, L. P. H. Schmidt, H. Schmidt- B¨ ocking, R. D¨ orner, J. Stohner, J. Kiedrowski, M. Reggelin, S. Marquardt, A. Schießer, R. Berger, and M. S. Sch¨ offler, Direct determination of ab- solute molecular stereoch...

    2013 doi

  30. [37]

    W. Zhou, L. Ge, G. A. Cooper, S. W. Crane, M. H. Evans, M. N. R. Ashfold, and C. Vallance, Coulomb explosion imaging for gas-phase molecular struc- ture determination: An ab initio trajectory simula- tion study, The Journal of Chemical Physics 153, 184201 (2020), https://pubs....

    2020 doi

  31. [38]

    Yatsuhashi and N

    T. Yatsuhashi and N. Nakashima, Multiple ionization and coulomb explosion of molecules, molecular com- plexes, clusters and solid surfaces, Journal of Photochem- istry and Photobiology C: Photochemistry Reviews 34, 52 (2018)

    2018

  32. [39]

    C. Wu, Y. Yang, Z. Wu, B. Chen, H. Dong, X. Liu, Y. Deng, H. Liu, Y. Liu, and Q. Gong, Coulomb explosion of nitrogen and oxygen molecules through non-coulombic states, Phys. Chem. Chem. Phys. 13, 18398 (2011)

    2011

  33. [40]

    Minion, J

    L. Minion, J. W. L. Lee, and M. Burt, Predicting coulomb explosion fragment angular distributions using molecu- lar ground-state vibrational motion, Phys. Chem. Chem. Phys. 24, 11636 (2022)

    2022

  34. [41]

    S. W. Crane, L. Ge, G. A. Cooper, B. P. Carwithen, M. Bain, J. A. Smith, C. S. Hansen, and M. N. R. Ash- fold, Nonadiabatic coupling effects in the 800 nm strong- field ionization-induced coulomb explosion of methyl io- dide revealed by multimass velocity map imaging and ab in...

    2021

  35. [42]

    Hishikawa, A

    A. Hishikawa, A. Matsuda, M. Fushitani, and E. J. Takahashi, Visualizing recurrently migrating hydrogen in acetylene dication by intense ultrashort laser pulses, Phys. Rev. Lett. 99, 258302 (2007)

    2007

  36. [43]

    P. Ma, C. Wang, S. Luo, X. Li, W. Hu, J. Yu, X. Yu, X. Tian, Z. Qu, and D. Ding, Bond-breakage-dependent dissociative ionization of an asymmetric molecule in an intense femtosecond laser field, Phys. Rev. A 99, 023423 (2019)

    2019

  37. [44]

    M. E. Corrales, J. Gonz´ alez-V´ azquez, R. de Nalda, and L. Ba˜ nares, Coulomb explosion imaging for the visual- ization of a conical intersection, The Journal of Physical Chemistry Letters 10, 138 (2019)

    2019

  38. [45]

    D. M. Bittner, K. Gope, E. Livshits, R. Baer, and D. Strasser, Sequential and concerted C–C and C–O bond dissociation in the Coulomb explosion of 2- propanol, The Journal of Chemical Physics 157, 074309 (2022), https://pubs.aip.org/aip/jcp/article- pdf/doi/10.1063/5.0098531/18...

    2022 doi

  39. [46]

    Zhang, Z

    M. Zhang, Z. Guo, X. Mi, Z. Li, and Y. Liu, Ultra- fast imaging of molecular dynamics using ultrafast low- frequency lasers, x-ray free electron lasers, and electron pulses, The Journal of Physical Chemistry Letters 13, 1668 (2022)

    2022

  40. [47]

    Kranabetter, H

    L. Kranabetter, H. H. Kristensen, C. A. Schouder, and H. Stapelfeldt, Structure determination of alkali trimers on helium nanodroplets through laser-induced Coulomb explosion, The Journal of Chemical Physics 160, 131101 (2024), https://pubs.aip.org/aip/jcp/article- pdf/doi/10....

    2024 doi

  41. [48]

    H. H. Kristensen, L. Kranabetter, C. A. Schouder, J. Arlt, F. Jensen, and H. Stapelfeldt, Laser-induced coulomb explosion imaging of alkali-metal dimers on he- lium nanodroplets, Phys. Rev. A 107, 023104 (2023)

    2023

  42. [49]

    D. Rolles, Time-resolved experiments on gas-phase atoms and molecules with xuv and x-ray free-electron lasers, Advances in Physics: X 8, 2132182 (2023), https://doi.org/10.1080/23746149.2022.2132182

    2023

  43. [50]

    Cheng, L

    C. Cheng, L. J. Frasinski, G. m. c. Mo˘ gol, F. Allum, A. J. Howard, D. Rolles, P. H. Bucksbaum, M. Brouard, R. Forbes, and T. Weinacht, Multiparticle cumulant mapping for coulomb explosion imaging, Phys. Rev. Lett. 130, 093001 (2023)

    2023

  44. [51]

    A. J. Howard, M. Britton, Z. L. Streeter, C. Cheng, R. Forbes, J. L. Reynolds, F. Allum, G. A. Mc- Cracken, I. Gabalski, R. R. Lucchese, C. W. McCurdy, T. Weinacht, and P. H. Bucksbaum, Filming enhanced ionization in an ultrafast triatomic slingshot, Communi- cations Chemistry...

    2023

  45. [52]

    Bocharova, R

    I. Bocharova, R. Karimi, E. F. Penka, J.-P. Brichta, P. Lassonde, X. Fu, J.-C. Kieffer, A. D. Bandrauk, I. Litvinyuk, J. Sanderson, and F. m. c. L´ egar´ e, Charge resonance enhanced ionization of co 2 probed by laser coulomb explosion imaging, Phys. Rev. Lett.107, 063201 (2011)

    2011

  46. [53]

    X. Li, A. Rudenko, M. S. Sch¨ offler, N. Anders, T. M. Baumann, S. Eckart, B. Erk, A. De Fanis, K. Fehre, R. D¨ orner, L. Foucar, S. Grundmann, P. Grychtol, A. Hartung, M. Hofmann, M. Ilchen, C. Janke, G. Ka- stirke, M. Kircher, K. Kubicek, M. Kunitski, T. Mazza, S. Meister, N...

    2022

  47. [54]

    Unwin, F

    J. Unwin, F. Allum, M. Britton, I. Gabalski, H. Bromberger, M. Brouard, P. H. Bucksbaum, T. Driver, N. Ekanayake, D. Garg, E. Gougoula, D. Heathcote, A. J. Howard, P. Hockett, D. M. P. Holland, S. Kumar, C.-s. Lam, J. W. L. Lee, J. Mc- Manus, J. Mikosch, D. Milesevic, R. S. Mi...

    2023

  48. [55]

    R. Boll, J. M. Sch¨ afer, B. Richard, K. Fehre, G. Ka- 18 stirke, Z. Jurek, M. S. Sch¨ offler, M. M. Abdullah, N. An- ders, T. M. Baumann, S. Eckart, B. Erk, A. De Fanis, R. D¨ orner, S. Grundmann, P. Grychtol, A. Hartung, M. Hofmann, M. Ilchen, L. Inhester, C. Janke, R. Jin, ...

    2022

  49. [56]

    H. V. S. Lam, V.-H. Hoang, A. S. Venkatachalam, S. Bhattacharyya, K. Chen, S. Jacob, S. Kudagama, T. T. Nguyen, D. Rolles, U. Thumm, A. Rudenko, and V. Kumarappan, Imaging coupled vibrational, ro- tational, and electronic wave packet dynamics in a tri- atomic molecule (2024), ...

    2024 arXiv

  50. [57]

    Ablikim, C

    U. Ablikim, C. Bomme, E. Savelyev, H. Xiong, R. Kushawaha, R. Boll, K. Amini, T. Osipov, D. Kil- coyne, A. Rudenko, N. Berrah, and D. Rolles, Isomer- dependent fragmentation dynamics of inner-shell pho- toionized difluoroiodobenzene, Phys. Chem. Chem. Phys. 19, 13419 (2017)

    2017

  51. [59]

    Amini, R

    K. Amini, R. Boll, A. Lauer, M. Burt, J. W. L. Lee, L. Christensen, F. Brausse, T. Mullins, E. Save- lyev, U. Ablikim, N. Berrah, C. Bomme, S. Dus- terer, B. Erk, H. Hoppner, P. Johnsson, T. Kier- spel, F. Krecinic, J. Kupper, M. M¨ uller, E. M¨ uller, H. Redlin, A. Rouz´ ee, ...

    2017

  52. [60]

    L´ egar´ e, K

    F. L´ egar´ e, K. F. Lee, I. V. Litvinyuk, P. W. Dooley, S. S. Wesolowski, P. R. Bunker, P. Dombi, F. Krausz, A. D. Bandrauk, D. M. Villeneuve, and P. B. Corkum, Laser coulomb-explosion imaging of small molecules, Phys. Rev. A 71, 013415 (2005)

    2005

  53. [61]

    Matsuda, M

    A. Matsuda, M. Fushitani, E. J. Takahashi, and A. Hishikawa, Visualizing hydrogen atoms migrating in acetylene dication by time-resolved three-body and four- body coulomb explosion imaging, Phys. Chem. Chem. Phys. 13, 8697 (2011)

    2011

  54. [62]

    C. S. Slater, S. Blake, M. Brouard, A. Lauer, C. Vallance, C. S. Bohun, L. Christensen, J. H. Nielsen, M. P. Jo- hansson, and H. Stapelfeldt, Coulomb-explosion imaging using a pixel-imaging mass-spectrometry camera, Phys. Rev. A 91, 053424 (2015)

    2015

  55. [63]

    Schouder, A

    C. Schouder, A. S. Chatterley, M. Johny, F. H¨ ubschmann, A. F. Al-Refaie, F. Calvo, J. K¨ upper, and H. Stapelfeldt, Laser-induced coulomb explosion imaging of (c6h5br)2 and c6h5br–i2 dimers in helium nanodroplets using a tpx3cam, Journal of Physics B: Atomic, Molecular and O...

    2021

  56. [64]

    M´ ery, V

    A. M´ ery, V. Kumar, X. Fl´ echard, B. Gervais, S. Guil- lous, M. Lalande, J. Rangama, W. Wolff, and A. Cassimi, Coulomb-explosion imaging of carbon monoxide dimers, Phys. Rev. A 103, 042813 (2021)

    2021

  57. [65]

    Andr´ e, E

    T. Andr´ e, E. D. Santis, N. Timneanu, and C. Caleman, Partial orientation retrieval of proteins from coulomb ex- plosions (2024), arXiv:2410.15965 [physics.chem-ph]

    2024

  58. [66]

    Andr´ e, I

    T. Andr´ e, I. Dawod, S. Cardoch, E. D. Santis, N. Tim- neanu, and C. Caleman, Protein structure classification based on x-ray laser induced coulomb explosion (2024), arXiv:2410.15934 [physics.chem-ph]

    2024 arXiv

  59. [67]

    Singh, C

    V. Singh, C. Cheng, T. Weinacht, and S. Matsika, Quan- tum contributions to coulomb-explosion imaging revealed by trajectory-surface-hopping molecular dynamics, Phys. Rev. A 109, 052813 (2024)

    2024

  60. [68]

    Barbatti, M

    M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pit- tner, G. Granucci, M. Persico, and H. Lis- chka, Newton-x: a surface-hopping program for nonadiabatic molecular dynamics, WIREs Computational Molecular Science 4, 26 (2014), https://wires.onlinelibrary.wiley.com/doi/pdf/10.1002/...

    2014 doi

  61. [69]

    Barbatti, M

    M. Barbatti, M. Bondanza, R. Crespo-Otero, B. De- moulin, P. O. Dral, G. Granucci, F. Kossoski, H. Lischka, B. Mennucci, S. Mukherjee, M. Pederzoli, M. Persico, M. Pinheiro Jr, J. Pittner, F. Plasser, E. Sangiogo Gil, and L. Stojanovic, Newton-x platform: New software de- velo...

    2022

  62. [70]

    X. Xie, S. Roither, M. Sch¨ offler, H. Xu, S. Bubin, E. L¨ otstedt, S. Erattuphuza, A. Iwasaki, D. Kartashov, K. Varga, G. G. Paulus, A. Baltuˇ ska, K. Yamanouchi, and M. Kitzler, Role of proton dynamics in efficient pho- toionization of hydrocarbon molecules, Phys. Rev. A 89,...

    2014

  63. [71]

    Russakoff, S

    A. Russakoff, S. Bubin, X. Xie, S. Erattupuzha, M. Kit- zler, and K. Varga, Time-dependent density-functional study of the alignment-dependent ionization of acetylene and ethylene by strong laser pulses, Phys. Rev. A 91, 023422 (2015)

    2015

  64. [72]

    Russakoff and K

    A. Russakoff and K. Varga, Time-dependent density- functional study of the ionization and fragmentation of c2h2 and h 2 by strong circularly polarized laser pulses, Phys. Rev. A 92, 053413 (2015)

    2015

  65. [73]

    Covington, K

    C. Covington, K. Hartig, A. Russakoff, R. Kulpins, and K. Varga, Time-dependent density-functional-theory in- vestigation of the collisions of protons and α particles with uracil and adenine, Phys. Rev. A 95, 052701 (2017)

    2017

  66. [74]

    Bubin, M

    S. Bubin, M. Atkinson, K. Varga, X. Xie, S. Roither, D. Kartashov, A. Baltuˇ ska, and M. Kitzler, Strong laser- pulse-driven ionization and coulomb explosion of hydro- carbon molecules, Phys. Rev. A 86, 043407 (2012)

    2012

  67. [75]

    Varga and J

    K. Varga and J. A. Driscoll, Monte carlo calculations, in Computational Nanoscience: Applications for Molecules, Clusters, and Solids(Cambridge University Press, 2011)

    2011

  68. [76]

    Troullier and J

    N. Troullier and J. L. Martins, Efficient pseudopoten- tials for plane-wave calculations, Phys. Rev. B 43, 1993 (1991)

    1991

  69. [77]

    J. P. Perdew and A. Zunger, Self-interaction correction 19 to density-functional approximations for many-electron systems, Phys. Rev. B 23, 5048 (1981)

    1981

  70. [78]

    D. E. Manolopoulos, Derivation and reflection properties of a transmission-free absorbing po- tential, The Journal of Chemical Physics 117, 9552 (2002), https://pubs.aip.org/aip/jcp/article- pdf/117/21/9552/19225128/9552 1 online.pdf

    2002

  71. [79]

    T. J. Boerner, S. Deems, T. R. Furlani, S. L. Knuth, and J. Towns, Access: Advancing innovation: Nsf’s ad- vanced cyberinfrastructure coordination ecosystem: Ser- vices & support, in Practice and Experience in Advanced Research Computing 2023: Computing for the Common Good, PE...

    2023

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