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Quantum Delocalization Enables Water Dissociation on Ru(0001)

T0 review · 3 major / 4 minor · reviewed 2026-08-12 · deepseek-v4-flash

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Pith's one-line read Nuclear quantum effects—specifically the delocalization of protons—enable water dissociation on Ru(0001), as shown by nanosecond path-integral molecular dynamics simulations.

desk verdict Solid computational evidence that NQEs shift the equilibrium toward dissociated water on Ru(0001), but the paper's kinetic language outruns what PIMD can actually deliver. read the letter →

arxiv 2412.00484 v3 pith:H6VQJYTA submitted 2024-11-30 cond-mat.mtrl-sci cond-mat.soft

Yu Cao , Jiantao Wang , Mingfeng Liu , Yan Liu , Hui Ma , Cesare Franchini , Yan Sun , Georg Kresse
show 2 more authors
Xing-Qiu Chen Peitao Liu
This is my paper · ORCID
classification cond-mat.mtrl-scicond-mat.soft
keywords waterdissociationRu(0001)nuclearquantumeffectspath-integralmoleculardynamicsmomenttensorpotentialprotontransferGrotthussmechanismwater-metalinterface
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 long-standing question of whether water dissociates on Ru(0001) is settled by nuclear quantum effects rather than by thermal activation. Using a machine-learned interatomic potential trained to near first-principles accuracy, the authors run nanosecond-scale path-integral molecular dynamics in which each proton is spread over a quantum ring of 16 beads. In a 200-nanosecond run starting from an intact water overlayer at 300 K, three dissociation events and frequent proton transfers appear, while classical simulations at 300 and 350 K and simulations of heavy water under the same settings show none. The paper presents this as direct theoretical evidence for water dissociation on this surface, with consequences for water-metal interfaces, corrosion, electrolysis, and fuel cells.

What carries the argument

The machinery is path-integral molecular dynamics (PIMD), in which each nucleus is represented by a ring of 16 imaginary-time beads that sample the quantum spread of the wavefunction, powered by a moment tensor potential—a machine-learned interatomic potential fitted to RPBE+D3 density-functional data. The load-bearing diagnostic is the proton-transfer coordinate $\delta = |R_{OaH} - R_{ObH}|$, the difference between a shared proton’s distances to two neighboring oxygens; the free-energy profile $F(|\delta|) = -k_B T \ln P(|\delta|)$ extracted from the bead distribution shows the barrier shrinking from roughly 103 meV to 59 meV. That reduced barrier is what the paper says converts slow classical proton hops into rapid, quantum-mediated transfers and leads to dissociation.

What would settle it

Run a real-time quantum-dynamics simulation—centroid molecular dynamics or ring-polymer molecular dynamics—on the same machine-learned potential for a comparable window: if no persistent OH/H species appear, the observed dissociation would be an artifact of imaginary-time sampling rather than a real kinetic process.

Watch

Extended reading notes

Core claim

The central claim is that quantum delocalization of protons—their zero-point spread across hydrogen bonds—lowers the effective proton-transfer barrier enough for water to dissociate on Ru(0001) at 300 K. In a 200-nanosecond PIMD trajectory, the authors observe three abrupt conversions of H2O into OH and H3O species, following an indirect mechanism: a proton moves from H3O to a neighboring water molecule, and the latter releases a hydrogen atom that settles on an fcc hollow site. The proton-transfer free-energy barrier computed from the bead distribution drops from about 103 meV in classical MD to 59 meV in PIMD; classical MD at 300 and 350 K shows no dissociation, D2O does not dissociate, and the partially dissociated overlayer is thermodynamically the most stable structure. The paper therefore concludes that nuclear quantum effects, not thermal fluctuations, are what let intact water overlayers dissociate on this surface.

Load-bearing premise

The argument depends on reading the 200-nanosecond PIMD simulation as a real timeline of molecular events, even though path-integral molecular dynamics samples quantum equilibrium configurations rather than actual motion in time.

Editorial extensions

If this is right

  • Water overlayers on Ru(0001) should partially dissociate at room temperature even when they start from an intact structure, resolving the experimental debate in favor of dissociation.
  • Classical molecular dynamics misses the dissociation channel entirely because it omits zero-point delocalization, so conclusions about water stability on metals drawn from classical force fields need to be revisited.
  • The predicted kinetic isotope effect is pronounced: D2O should remain intact on the same timescale, matching experiments that see heavy water survive on the surface.
  • Dissociation proceeds through an indirect, Grotthuss-like proton relay rather than a direct O-H bond break, and can involve correlated proton motion over several connected water molecules.
  • Because the partially dissociated overlayer is thermodynamically preferred and the quantum barrier is roughly half the classical one, water on Ru(0001) dissociates before it desorbs at 300 K.

Reading between the lines

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

  • The 200-nanosecond PIMD trajectory is imaginary-time sampling rather than real-time dynamics, so a real-time quantum method such as centroid molecular dynamics or ring-polymer molecular dynamics is needed before the quoted dissociation events are read as kinetic rates.
  • If this barrier reduction is a general property of proton-delocalized hydrogen-bonded networks, the same mechanism may be active in other water-splitting catalysts where classical simulations predict water to be too stable to react.
  • The machine-learning-plus-PIMD recipe could be transferred directly to other debated adsorbate systems, where the distinction between intact and dissociated surface species is currently unresolved.
  • The observed long-range proton correlations over up to five water molecules suggest that quantum effects may also couple to collective hydrogen-bond rearrangements, not just to single proton hops.
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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

3 major / 4 minor

Summary. The paper develops a moment tensor potential (MTP) for water on Ru(0001) with near-DFT accuracy, validates it on a test set, maps the potential energy surface of 43 overlayer configurations, and performs nanosecond-scale path-integral molecular dynamics (PIMD) simulations at 300 K. From the PIMD trajectory the authors observe three changes in OH/H2O/H3O species counts, which they interpret as three water dissociation events, and they report a proton-transfer free-energy barrier of 59 meV, substantially lower than the ~103 meV barrier seen in classical MD. They also report that D2O PIMD shows no dissociation and claim that nuclear quantum effects (proton delocalization) enable rapid and frequent proton transfers, thereby enabling water dissociation on Ru(0001).

Significance. The machine-learning potential development is careful and well validated: the MTP achieves about 1 meV/atom energy and 59 meV/Å force RMSE, the centroid extrapolation grades stay below 1.3, and 100 centroid structures were checked against DFT. The equilibrium/free-energy result—that nuclear quantum effects shift the proton delocalization and lower the proton-transfer PMF barrier from ~103 to 59 meV—is a valuable contribution that strengthens the case for NQE-driven proton sharing in water overlayers. However, the paper's central kinetic claim (dissociation within nanoseconds, 'rapid and frequent proton transfers', 'direct theoretical evidence' of dissociation) is not supported by PIMD, because PIMD samples the imaginary-time quantum canonical distribution and does not provide real-time dynamics. The paper is therefore significant as an equilibrium/NQE study, but its headline claim as written outruns the method.

major comments (3)
  1. [Main text, 'PIMD simulations' (Fig. 2(b)) and Abstract] The central claim that water dissociates 'within nanoseconds' and that proton transfers are 'rapid and frequent' rests on interpreting the 200-nanosecond PIMD trajectory as real time. The authors themselves state that 'PIMD does not provide a real-time picture of the trajectories,' yet Fig. 2(b) labels three species-count changes in the PIMD run as 'three instances of water dissociation,' and the abstract concludes 'direct theoretical evidence of water dissociation.' In PIMD the beads evolve under fictitious spring forces plus a thermostat to sample the quantum Boltzmann distribution; the ordering and waiting times of configurations are not governed by the real Hamiltonian dynamics. The observed OH/H3O transients and dissociated H atoms are evidence of an NQE-induced equilibrium population shift, not of a kinetic pathway or a nanosecond dissociation rate. The claim should be reframed accordingly, or supported by a real-time method such as RPMD or centroid molecular dynamics.
  2. [Fig. 3(d) and the free-energy barrier, Eq. (ΔF(|δ|))] The reported 59 meV barrier is a potential of mean force along the proton-sharing coordinate |δ|, computed as -k_B T ln P(|δ|). It is not a kinetic activation barrier for dissociation to a Ru hollow site, and |δ| is not a committor coordinate for dissociation. The summary's statement that 'barriers appear to be cut in half by quantum fluctuations' conflates this PMF with an activation energy. Similarly, the D2O PIMD control demonstrates an equilibrium isotope effect on the species distribution, not a directly measured kinetic isotope effect. These distinctions should be made explicit in the text and abstract.
  3. [Main text, paragraph beginning 'To unveil the details...'] The sentence 'we still believe that the mechanisms we observe would prevail in a centroid molecular dynamics' is a hypothesis, not a derived result. Since the paper's kinetic interpretation depends on this assumption, this limitation should be presented prominently rather than as a brief aside, and the Conclusion should not assert that the simulations 'directly observe water dissociation' or that the mechanism is established.
minor comments (4)
  1. [Throughout] There are several typographical errors: 'efficient' is typeset as 'e fficient' in the Abstract and Introduction, 'different' as 'di fferent' on page 2, 'VASP' as 'V ASP', and 'additionally' as 'addtionally' in Reference 31.
  2. [Fig. 2 caption] The notation CNO is defined in the text but not in the figure caption; the caption should define it explicitly (coordination number of the oxygen atom) for readability.
  3. [Fig. 2(b) and related text] The label '200-nanosecond PIMD simulation' in Fig. 2(b) is misleading given the method; consider '200 ns of imaginary-time sampling' or similar to avoid implying real-time kinetics.
  4. [Species nomenclature] The species labeled 'H3O' should be written as H3O+ (hydronium) for chemical accuracy; the text currently alternates between 'H3O' and 'H3O+'-like descriptions.

Circularity Check

0 steps flagged · score 1.0 of 10

No construction-level circularity: the dissociation outcome is emergent from a DFT-validated ML potential plus control simulations; the kinetic framing of PIMD time is a methodological caveat the paper itself states, not a circular reduction.

full rationale

The central claim that nuclear quantum effects and proton delocalization enable water dissociation on Ru(0001) is not equivalent to any fitted input. The moment tensor potential is fitted to DFT energies and forces of intact and dissociated overlayers, with validation RMSEs of 1.02 meV/atom and 59 meV/A (SI Table S4, Fig. S3), not to the dissociation outcome itself; the three dissociation events of Fig. 2(b) emerge from a separate 200 ns PIMD trajectory. The 59 meV free-energy barrier is obtained by the standard Boltzmann inversion of the PIMD |delta| distribution, Delta F = -k_B T ln P(|delta|), and is not a parameter fitted to the dissociation events; moreover, the dissociation conclusion rests on the observed species-count changes rather than on the barrier. Classical MD at 350 K and 400 K and the D2O PIMD run provide independent contrast cases that are not constructed from the target result. The paper's self-citations (Refs. 42, 43, 54) concern the machine-learning training and contraction scheme and are backed by direct DFT validation inside the paper, so they are not load-bearing circularity. The sentence 'PIMD does not provide a real-time picture of the trajectories' is an explicit limitation; any overstatement of 'rapid and frequent' kinetics is a correctness or method-interpretation risk, not a circular reduction of the derivation to its own inputs.

Assumptions & free parameters 3 free parameters · 5 assumptions · 0 invented entities

The central claim rests on (i) the RPBE+D3 DFT model as ground truth, (ii) the MTP surrogate being accurate in the reactive region, (iii) 16-bead PIMD being converged, and (iv) the interpretive assumption that PIMD bead-space dynamics can be read as physical dynamics. No new entities are introduced. The MTP coefficients are the only substantial fitted quantities, and they are fitted to DFT reference data, not to the dissociation outcome.

free parameters (3)
  • MTP model coefficients (moment tensor basis) = not individually enumerated (thousands of coefficients)
    Global fit to 6,813 DFT training structures at the RPBE+D3 level; not fitted to the dissociation outcome. The central claim depends on this surrogate being accurate in the PIMD-sampled region, which the authors check via extrapolation grade and 100 DFT comparisons (Supplemental Figs. S3 and S12).
  • PIMD bead number = 16 beads (one 32-bead check)
    Chosen computational discretization; not fitted to data, but the central free-energy barrier may depend on it. A 32-bead run reproduces dissociation qualitatively, but no systematic convergence study of the 59 meV barrier is shown.
  • Species-count coordination thresholds (CN_O) = CN_O = 1 for OH, 2 for H2O, 3 for H3O
    Species classification is sensitive to coordination thresholds; with quantum-delocalized protons near the O-O midpoint, event counts may depend on threshold and bead-averaging choices. No sensitivity analysis of the threshold is reported.
assumptions (5)
  • domain assumption RPBE+D3 exchange-correlation functional provides a quantitatively accurate PES for water/Ru(0001), including proton-transfer barriers.
    Main text and Supplemental Sections I-II benchmark RPBE+D3 against PBE+D3, optB88-vdW, and SCAN for static properties, but not against experiment for the dissociation barrier; all conclusions inherit DFT error.
  • domain assumption The MTP surrogate is indistinguishable from DFT in the PIMD-sampled configurational region.
    Validated on 600 held-out structures and 100 centroid structures with RMSE around 1 meV/atom and 59 meV/Angstrom, and extrapolation grades below 1.3; still a fitted model, so rare reactive events could lie outside validated regions.
  • ad hoc to paper PIMD bead-space trajectories can be interpreted as carrying real-time mechanistic information about proton transfers and dissociation.
    The authors explicitly write that "PIMD does not provide a real-time picture of the trajectories" and then assert mechanisms "would prevail in a centroid molecular dynamics." This interpretive leap is load-bearing for the kinetic claims.
  • domain assumption 16-bead path-integral discretization is converged for proton-transfer free energies at 300 K.
    They report a 32-bead qualitative check for dissociation but not convergence of the 59 meV barrier. Proton free-energy profiles can be sensitive to bead number at room temperature.
  • domain assumption The extended-chains model is representative of the experimental intact overlayer state.
    PIMD starts from the most stable ordered intact model identified after simulated annealing; other intact motifs could behave differently, so the generality of the conclusion depends on this starting point.

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Cite this review

Pith. "Pith review of Quantum Delocalization Enables Water Dissociation on Ru(0001)." pith.science (2026). https://pith.science/paper/H6VQJYTA

@misc{pith2026241200484,
  author       = {Pith},
  title        = {Pith review of: Quantum Delocalization Enables Water Dissociation on Ru(0001)},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/H6VQJYTA}},
  note         = {Machine review of arXiv:2412.00484}
}
read the original abstract

We revisit the long-standing question of whether water molecules dissociate on the Ru(0001) surface through nanosecond-scale path-integral molecular dynamics simulations on a sizable supercell. This is made possible through the development of an efficient and reliable machine-learning potential with near first-principles accuracy, overcoming the limitations of previous ab initio studies. We show that the quantum delocalization associated with nuclear quantum effects enables rapid and frequent proton transfers between water molecules, thereby facilitating the water dissociation on Ru(0001). This work provides the direct theoretical evidence of water dissociation on Ru(0001), resolving the enduring issue in surface sciences and offering crucial atomistic insights into water-metal interfaces.

Figures

Figures reproduced from arXiv: 2412.00484 by the authors.

Figure 1
Figure 1. Top and side views of (a) H-down, (b) H-up, (c) extended chains, (d) [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. Time evolution of the number of OH (CNO=1), H2O (CNO=2), and H3O (CNO=3) species in (a) classical MD and (b) PIMD simulations at 300 K. CNO represents the coordination number of the oxygen atom. (c) Time evolution of occurrences when either of the two hydrogen atoms in an H2O molecule differs from the initial configuration at 0 ns. (d) Mean square displacements (MSD) of the O and H atoms. (e) Time evolution of the v… view at source ↗
Figure 3
Figure 3. Probability distributions of (a) O-H and (b) O-O distances [PITH_FULL_IMAGE:figures/full_fig_p004_3.png] view at source ↗

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Reference graph

Works this paper leans on

113 extracted references · 73 canonical work pages · cited by 1 Pith paper

  1. [1]

    Structural motifs of water on metal oxide surfaces,

    Rentao Mu, Zhi-jian Zhao, Zdenek Dohn ´alek, and Jinlong Gong, “Structural motifs of water on metal oxide surfaces,” Chem. Soc. Rev. 46, 1785–1806 (2017)

    2017

  2. [2]

    Atmospheric ice nucle- ation,

    Daniel A. Knopf and Peter A. Alpert, “Atmospheric ice nucle- ation,” Nature Reviews Physics 5, 203–217 (2023)

    2023

  3. [3]

    For each configura- tion, 90 independent SA runs were conducted, followed by structural relaxations

    were employed to ac- count for varying degrees of disorder. For each configura- tion, 90 independent SA runs were conducted, followed by structural relaxations. Interestingly, for the dissociative case, the lowest-energy configuration identified by SA exhibits only marginally higher stability (0.01 eV/H2O energy gain) in com- parison to the initial ordere...

  4. [4]

    (Springer Singa- pore, 2023)

    Sheng Meng and Enge Wang, Water, 1st ed. (Springer Singa- pore, 2023)

    2023

  5. [5]

    Water adsorption and the wetting of metal surfaces,

    A. Hodgson and S. Haq, “Water adsorption and the wetting of metal surfaces,” Surface Science Reports 64, 381–451 (2009)

    2009

  6. [6]

    A molecular perspective of water at metal interfaces,

    Javier Carrasco, Andrew Hodgson, and Angelos Michaelides, “A molecular perspective of water at metal interfaces,” Nature materials 11, 667–674 (2012)

    2012

  7. [7]

    How does water wet a surface?

    Sabine Maier and Miquel Salmeron, “How does water wet a surface?” Accounts of chemical research 48, 2783–2790 (2015)

    2015

  8. [8]

    Water at interfaces,

    Olle Bj ¨orneholm, Martin H Hansen, Andrew Hodgson, Li-Min Liu, David T Limmer, Angelos Michaelides, Philipp Pedevilla, Jan Rossmeisl, Huaze Shen, Gabriele Tocci, et al., “Water at interfaces,” Chemical reviews 116, 7698–7726 (2016)

    2016

Show all 113 references
  1. [9]

    Water at surfaces and interfaces: From molecules to ice and bulk liquid,

    Tomoko K Shimizu, Sabine Maier, Albert Verdaguer, Juan- Jesus Velasco-Velez, and Miquel Salmeron, “Water at surfaces and interfaces: From molecules to ice and bulk liquid,” Progress in Surface Science 93, 87–107 (2018)

    2018

  2. [10]

    A review of recent ad- vances in computational and experimental analysis of first ad- sorbed water layer on solid substrate,

    Guobing Zhou and Liangliang Huang, “A review of recent ad- vances in computational and experimental analysis of first ad- sorbed water layer on solid substrate,” Molecular Simulation 47, 925–941 (2021)

    2021

  3. [11]

    Visualizing Eigen /Zundel cations and their interconversion in monolayer water on metal surfaces,

    Ye Tian, Jiani Hong, Duanyun Cao, Sifan You, Yizhi Song, Bowei Cheng, Zhichang Wang, Dong Guan, Xinmeng Liu, Zhengpu Zhao, et al., “Visualizing Eigen /Zundel cations and their interconversion in monolayer water on metal surfaces,” Science 377, 315–319 (2022)

    2022

  4. [12]

    Water adsorption on solid sur- faces: From single molecules to wetting structures,

    Shiwu Gao and Sheng Meng, “Water adsorption on solid sur- faces: From single molecules to wetting structures,” inEncyclo- pedia of Solid-Liquid Interfaces (First Edition), edited by Klaus Wandelt and Gianlorenzo Bussetti (Elsevier, Oxford, 2024) first edition ed., pp. 136–149

    2024

  5. [13]

    Coadsorp- tion of oxygen and water on Ru(001): Vibrational and structural properties,

    P. A. Thiel, F. M. Hoffmann, and W. H. Weinberg, “Coadsorp- tion of oxygen and water on Ru(001): Vibrational and structural properties,” Phys. Rev. Lett.49, 501–504 (1982)

    1982

  6. [14]

    The adsorption of water on clean and oxygen-dosed Ru(011),

    Dale L Doering and Theodore E Madey, “The adsorption of water on clean and oxygen-dosed Ru(011),” Surface Science 123, 305–337 (1982)

    1982

  7. [15]

    The vi- brational spectra of chemisorbed molecular clusters: H 2O on Ru(001),

    P. A. Thiel, R. A. DePaola, and F. M. Ho ffmann, “The vi- brational spectra of chemisorbed molecular clusters: H 2O on Ru(001),” The Journal of Chemical Physics 80, 5326–5331 (1984)

    1984

  8. [16]

    Adsorption of H 2O on Ru(001): I. bilayer and clusters,

    G Pirug, C Ritke, and H.P Bonzel, “Adsorption of H 2O on Ru(001): I. bilayer and clusters,” Surface Science241, 289–301 (1991)

    1991

  9. [17]

    The structure of the p( √ 3× √ 3)R30◦ bilayer of D 2O on Ru(001),

    G. Held and D. Menzel, “The structure of the p( √ 3× √ 3)R30◦ bilayer of D 2O on Ru(001),” Surface Science 316, 92–102 (1994)

    1994

  10. [18]

    A refined 6 leed analysis of water on Ru(0001): An experimental test of the partial dissociation model,

    S. R. Puisto, T. J. Lerotholi, G. Held, and D. Menzel, “A refined 6 leed analysis of water on Ru(0001): An experimental test of the partial dissociation model,” Surface Review and Letters 10, 487–492 (2003)

    2003

  11. [19]

    Partial dissociation of water on Ru(0001),

    Peter J Feibelman, “Partial dissociation of water on Ru(0001),” Science 295, 99–102 (2002)

    2002

  12. [20]

    Interfacial structure of water on Ru(001) investigated by vibrational spectroscopy,

    D.N. Denzler, Ch. Hess, R. Dudek, S. Wagner, Ch. Frisch- korn, M. Wolf, and G. Ertl, “Interfacial structure of water on Ru(001) investigated by vibrational spectroscopy,” Chem- ical Physics Letters 376, 618–624 (2003)

    2003

  13. [21]

    Intact and dissociative ad- sorption of water on Ru(0001),

    C Clay, S Haq, and A Hodgson, “Intact and dissociative ad- sorption of water on Ru(0001),” Chemical Physics Letters 388, 89–93 (2004)

    2004

  14. [22]

    Growth of intact water ice on Ru(0001) between 140 and 160K: Experiment and density-functional theory calculations,

    S. Haq, C. Clay, G. R. Darling, G. Zimbitas, and A. Hodg- son, “Growth of intact water ice on Ru(0001) between 140 and 160K: Experiment and density-functional theory calculations,” Phys. Rev. B 73, 115414 (2006)

    2006

  15. [23]

    Isotope effects in the thermal desorption of water from Ru(001),

    D.N Denzler, S Wagner, M Wolf, and G Ertl, “Isotope effects in the thermal desorption of water from Ru(001),” Surface Science 532-535, 113–119 (2003), proceedings of the 7th International Conference on Nanometer-Scale Science and Technology and the 21st European Conference on ...

    2003

  16. [24]

    Water dissociation on Ru(001): An activated process,

    K. Andersson, A. Nikitin, L. G. M. Pettersson, A. Nilsson, and H. Ogasawara, “Water dissociation on Ru(001): An activated process,” Phys. Rev. Lett.93, 196101 (2004)

    2004

  17. [25]

    Stability of water monolayers on Ru(0001): Thermal and electronically induced dissociation,

    N.S. Faradzhev, K.L. Kostov, P. Feulner, T.E. Madey, and D. Menzel, “Stability of water monolayers on Ru(0001): Thermal and electronically induced dissociation,” Chemical Physics Letters 415, 165–171 (2005)

    2005

  18. [26]

    The structure of mixed H 2O-OH monolayer films on Ru(0001),

    M. Tatarkhanov, E. Fomin, M. Salmeron, K. Andersson, H. Ogasawara, L. G. M. Pettersson, A. Nilsson, and J. I. Cerd´a, “The structure of mixed H 2O-OH monolayer films on Ru(0001),” The Journal of Chemical Physics 129, 154109 (2008)

    2008

  19. [27]

    Experimental evidence for a partially dissociated water bilayer on Ru(0001),

    Jonas Weissenrieder, Anders Mikkelsen, Jesper N. Andersen, Peter J. Feibelman, and Georg Held, “Experimental evidence for a partially dissociated water bilayer on Ru(0001),” Phys. Rev. Lett. 93, 196102 (2004)

    2004

  20. [28]

    Metal- and hydrogen- bonding competition during water adsorption on Pd(111) and Ru(0001),

    Mous Tatarkhanov, D. Frank Ogletree, Franck Rose, Toshiy- uki Mitsui, Evgeny Fomin, Sabine Maier, Mark Rose, Jorge I. Cerd ´a, and Miquel Salmeron, “Metal- and hydrogen- bonding competition during water adsorption on Pd(111) and Ru(0001),” Journal of the American Chemical Soci...

    2009

  21. [29]

    Adsorbed water-molecule hexagons with unexpected rotations in islands on Ru(0001) and Pd(111),

    Sabine Maier, Ingeborg Stass, Toshiyuki Mitsui, Peter J. Fei- belman, Konrad Th ¨urmer, and Miquel Salmeron, “Adsorbed water-molecule hexagons with unexpected rotations in islands on Ru(0001) and Pd(111),” Phys. Rev. B85, 155434 (2012)

    2012

  22. [30]

    Unveiling the mechanism of water partial dissoci- ation on Ru(0001),

    Sabine Maier, Ingeborg Stass, Jorge I. Cerd ´a, and Miquel Salmeron, “Unveiling the mechanism of water partial dissoci- ation on Ru(0001),” Phys. Rev. Lett.112, 126101 (2014)

    2014

  23. [31]

    Partial dissociation of water on Ru(0001) at low temperatures–adsorption, structure formation and hydrogen passivation e ffects,

    Martin Schilling and R. J ¨urgen Behm, “Partial dissociation of water on Ru(0001) at low temperatures–adsorption, structure formation and hydrogen passivation e ffects,” Surface Science 674, 32–39 (2018)

    2018

  24. [32]

    1, which addtionally includes Refs

    See Supplemental Material at http: //link.aps.org/supplemental for the details of first-principles calculations, MTP construction and validation, energy barrier calculations, and path-integral and classical MD simulations, as well as the considered 43 wa- ter overlayer models ...

  25. [33]

    Di fferent surface chemistries of water on Ru(0001): from monomer adsorption to partially dissociated bilayers,

    A Michaelides, A Alavi, and DA King, “Di fferent surface chemistries of water on Ru(0001): from monomer adsorption to partially dissociated bilayers,” Journal of the American Chem- ical Society 125, 2746–2755 (2003)

    2003

  26. [34]

    Insight into H 2O-ice adsorption and dissociation on metal surfaces from first-principles simulations,

    Angelos Michaelides, Ali Alavi, and David A. King, “Insight into H 2O-ice adsorption and dissociation on metal surfaces from first-principles simulations,” Phys. Rev. B 69, 113404 (2004)

    2004

  27. [35]

    Water adsorption on metal surfaces: A general picture from density functional theory studies,

    Sheng Meng, E. G. Wang, and Shiwu Gao, “Water adsorption on metal surfaces: A general picture from density functional theory studies,” Phys. Rev. B69, 195404 (2004)

    2004

  28. [36]

    Consistent picture for the wetting structure of wa- ter/Ru(0001),

    Sheng Meng, EG Wang, Ch Frischkorn, Martin Wolf, and Shiwu Gao, “Consistent picture for the wetting structure of wa- ter/Ru(0001),” Chemical physics letters 402, 384–388 (2005)

    2005

  29. [37]

    General model for water monomer adsorption on close- packed transition and noble metal surfaces,

    A. Michaelides, V . A. Ranea, P. L. de Andres, and D. A. King, “General model for water monomer adsorption on close- packed transition and noble metal surfaces,” Phys. Rev. Lett. 90, 216102 (2003)

    2003

  30. [38]

    A wetting layer breaks the ice rules,

    Peter J. Feibelman, “A wetting layer breaks the ice rules,” Chemical Physics Letters 410, 120–124 (2005)

    2005

  31. [39]

    Order and disorder in the wetting layer on Ru(0001),

    Mark Gallagher, Ahmed Omer, George R Darling, and An- drew Hodgson, “Order and disorder in the wetting layer on Ru(0001),” Faraday Discussions 141, 231–249 (2009)

    2009

  32. [40]

    To wet or not to wet? dispersion forces tip the bal- ance for water ice on metals,

    Javier Carrasco, Biswajit Santra, Ji ˇr´ı Klimeˇs, and Angelos Mi- chaelides, “To wet or not to wet? dispersion forces tip the bal- ance for water ice on metals,” Phys. Rev. Lett. 106, 026101 (2011)

    2011

  33. [41]

    Atomic and molecular adsorption on Ru(0001),

    Je ffrey A Herron, Scott Tonelli, and Manos Mavrikakis, “Atomic and molecular adsorption on Ru(0001),” Surface sci- ence 614, 64–74 (2013)

    2013

  34. [42]

    Moment tensor potentials: a class of systematically improvable interatomic potentials,

    Alexander V . Shapeev, “Moment tensor potentials: a class of systematically improvable interatomic potentials,” Multiscale Modeling & Simulation 14, 1153–1173 (2016)

    2016

  35. [43]

    Combining machine learning and many-body calcu- lations: coverage-dependent adsorption of CO on Rh(111),

    Peitao Liu, Jiantao Wang, Noah Avargues, Carla Verdi, An- dreas Singraber, Ferenc Karsai, Xing-Qiu Chen, and Georg Kresse, “Combining machine learning and many-body calcu- lations: coverage-dependent adsorption of CO on Rh(111),” Physical Review Letters 130, 078001 (2023)

    2023

  36. [44]

    Layer-by-layer phase transformation in Ti 3O5 revealed by machine-learning molecular dynamics simulations,

    Mingfeng Liu, Jiantao Wang, Junwei Hu, Peitao Liu, Haiy- ang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Georg Kresse, Liang Zuo, and Xing-Qiu Chen, “Layer-by-layer phase transformation in Ti 3O5 revealed by machine-learning molecular dynamics simula...

    2024

  37. [45]

    Phase transitions of hy- brid perovskites simulated by machine-learning force fields trained on the fly with bayesian inference,

    Ryosuke Jinnouchi, Jonathan Lahnsteiner, Ferenc Karsai, Georg Kresse, and Menno Bokdam, “Phase transitions of hy- brid perovskites simulated by machine-learning force fields trained on the fly with bayesian inference,” Physical Review Letters 122, 225701 (2019)

    2019

  38. [46]

    On- the-fly machine learning force field generation: application to melting points,

    Ryosuke Jinnouchi, Ferenc Karsai, and Georg Kresse, “On- the-fly machine learning force field generation: application to melting points,” Physical Review B 100, 014105 (2019)

    2019

  39. [47]

    Ab initio molecular dynamics for li- quid metals,

    G. Kresse and J. Hafner, “Ab initio molecular dynamics for li- quid metals,” Phys. Rev. B47, 558–561 (1993)

    1993

  40. [50]

    Improved ad- sorption energetics within density-functional theory using re- vised perdew-burke-ernzerhof functionals,

    B. Hammer, L. B. Hansen, and J. K. Nørskov, “Improved ad- sorption energetics within density-functional theory using re- vised perdew-burke-ernzerhof functionals,” Phys. Rev. B 59, 7413–7421 (1999)

    1999

  41. [51]

    A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 ele- 7 ments H-Pu,

    Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg, “A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 ele- 7 ments H-Pu,” The Journal of Chemical Physics 132, 154104 (2010)

    2010

  42. [52]

    Strongly constrained and appropriately normed semilocal density functional,

    Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew, “Strongly constrained and appropriately normed semilocal density functional,” Phys. Rev. Lett.115, 036402 (2015)

    2015

  43. [53]

    Gen- eralized gradient approximation made simple,

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof, “Gen- eralized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996)

    1996

  44. [54]

    Chemical accuracy for the van der waals density functional,

    Ji ˇr´ı Klime ˇs, David R Bowler, and Angelos Michaelides, “Chemical accuracy for the van der waals density functional,” Journal of Physics: Condensed Matter 22, 022201 (2009)

    2009

  45. [56]

    Light-atom location in adsorbed benzene by experiment and theory,

    G. Held, W. Braun, H.-P. Steinr¨uck, S. Yamagishi, S. J. Jenkins, and D. A. King, “Light-atom location in adsorbed benzene by experiment and theory,” Phys. Rev. Lett.87, 216102 (2001)

    2001

  46. [57]

    Lammps-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales,

    Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S. Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J. in ’t Veld, Axel Kohlmeyer, Stan G. Moore, TRung Dac Nguyen, Ray Shan, Mark J. Stevens, Julien Tranchida, Christian Trott, and Steven J. Plimpton, “Lammps-a f...

    2022

  47. [58]

    Current status of transition-state theory,

    Donald G. Truhlar, Bruce C. Garrett, and Stephen J. Klippen- stein, “Current status of transition-state theory,” The Journal of Physical Chemistry 100, 12771–12800 (1996)

    1996

  48. [59]

    Ab initio path integ- ral molecular dynamics: Basic ideas,

    Dominik Marx and Michele Parrinello, “Ab initio path integ- ral molecular dynamics: Basic ideas,” The Journal of Chemical Physics 104, 4077–4082 (1996)

    1996

  49. [60]

    Tun- nelling and zero-point motion in high-pressure ice,

    Magali Benoit, Dominik Marx, and Michele Parrinello, “Tun- nelling and zero-point motion in high-pressure ice,” Nature392, 258–261 (1998)

    1998

  50. [61]

    The nature of the hydrated excess proton in water,

    Dominik Marx, Mark E. Tuckerman, J ¨urg Hutter, and Michele Parrinello, “The nature of the hydrated excess proton in water,” Nature 397, 601–604 (1999)

    1999

  51. [62]

    Direct observation of hydrogen-bond exchange within a single water dimer,

    T. Kumagai, M. Kaizu, S. Hatta, H. Okuyama, T. Aruga, I. Ha- mada, and Y . Morikawa, “Direct observation of hydrogen-bond exchange within a single water dimer,” Phys. Rev. Lett. 100, 166101 (2008)

    2008

  52. [63]

    Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space,

    Joseph A. Morrone, Lin Lin, and Roberto Car, “Tunneling and delocalization effects in hydrogen bonded systems: A study in position and momentum space,” The Journal of Chemical Phys- ics 130, 204511 (2009)

    2009

  53. [64]

    Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces,

    Xin-Zheng Li, Matthew I. J. Probert, Ali Alavi, and Angelos Michaelides, “Quantum nature of the proton in water-hydroxyl overlayers on metal surfaces,” Phys. Rev. Lett. 104, 066102 (2010)

    2010

  54. [65]

    Quantum nature of the hydrogen bond,

    Xin-Zheng Li, Brent Walker, and Angelos Michaelides, “Quantum nature of the hydrogen bond,” Proceedings of the National Academy of Sciences 108, 6369–6373 (2011)

    2011

  55. [66]

    Quantum simulation of low-temperature metallic liquid hydrogen,

    Ji Chen, Xin-Zheng Li, Qianfan Zhang, Matthew I. J. Probert, Chris J. Pickard, Richard J. Needs, Angelos Michaelides, and Enge Wang, “Quantum simulation of low-temperature metallic liquid hydrogen,” Nature Communications 4, 2064 (2013)

    2013

  56. [67]

    Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds*,

    Yexin Feng, Ji Chen, Xin-Zheng Li, and Enge Wang, “Ab initio path-integral molecular dynamics and the quantum nature of hydrogen bonds*,” Chinese Physics B 25, 013104 (2015)

    2015

  57. [68]

    Nuclear quantum e ffects of hydro- gen bonds probed by tip-enhanced inelastic electron tunneling,

    Jing Guo, Jing-Tao L ¨u, Yexin Feng, Ji Chen, Jinbo Peng, Zeren Lin, Xiangzhi Meng, Zhichang Wang, Xin-Zheng Li, En-Ge Wang, and Ying Jiang, “Nuclear quantum e ffects of hydro- gen bonds probed by tip-enhanced inelastic electron tunneling,” Science 352, 321–325 (2016)

    2016

  58. [69]

    Nuclear quantum effects in water and aqueous sys- tems: Experiment, theory, and current challenges,

    Michele Ceriotti, Wei Fang, Peter G. Kusalik, Ross H. McKen- zie, Angelos Michaelides, Miguel A. Morales, and Thomas E. Markland, “Nuclear quantum effects in water and aqueous sys- tems: Experiment, theory, and current challenges,” Chemical Reviews 116, 7529–7550 (2016)

    2016

  59. [70]

    Atomic-scale investigation of nuclear quantum e ffects of surface water: Experiments and theory,

    Jing Guo, Xin-Zheng Li, Jinbo Peng, En-Ge Wang, and Ying Jiang, “Atomic-scale investigation of nuclear quantum e ffects of surface water: Experiments and theory,” Progress in Surface Science 92, 203–239 (2017)

    2017

  60. [71]

    Hydroxide di ffuses slower than hydronium in water because its solvated structure inhibits correlated proton trans- fer,

    Mohan Chen, Lixin Zheng, Biswajit Santra, Hsin-Yu Ko, Robert A. DiStasio Jr, Michael L. Klein, Roberto Car, and Xi- fan Wu, “Hydroxide di ffuses slower than hydronium in water because its solvated structure inhibits correlated proton trans- fer,” Nature Chemistry 10, 413–419 (2018)

    2018

  61. [72]

    Nuclear quantum effects enter the mainstream,

    Thomas E. Markland and Michele Ceriotti, “Nuclear quantum effects enter the mainstream,” Nature Reviews Chemistry 2, 0109 (2018)

    2018

  62. [73]

    The quantum nature of hydrogen,

    Wei Fang, Ji Chen, Yexin Feng, Xin-Zheng Li, and Angelos Michaelides, “The quantum nature of hydrogen,” International Reviews in Physical Chemistry 38, 35–61 (2019)

    2019

  63. [74]

    Ab initio thermodynamics of li- quid and solid water,

    Bingqing Cheng, Edgar A. Engel, J ¨org Behler, Christoph Del- lago, and Michele Ceriotti, “Ab initio thermodynamics of li- quid and solid water,” Proceedings of the National Academy of Sciences 116, 1110–1115 (2019)

    2019

  64. [75]

    Ionization of water as an e ffect of quantum delocalization at aqueous electrode interfaces,

    Jinggang Lan, Vladimir V . Rybkin, and Marcella Iannuzzi, “Ionization of water as an e ffect of quantum delocalization at aqueous electrode interfaces,” The Journal of Physical Chem- istry Letters 11, 3724–3730 (2020)

    2020

  65. [76]

    Realistic phase diagram of water from “first principles

    Sigbjørn Løland Bore and Francesco Paesani, “Realistic phase diagram of water from “first principles” data-driven quantum simulations,” Nature Communications 14, 3349 (2023)

    2023

  66. [77]

    Dissecting the hydrogen bond network of water: Charge trans- fer and nuclear quantum effects,

    Mischa Fl ´or, David M. Wilkins, Miguel de la Puente, Damien Laage, Giuseppe Cassone, Ali Hassanali, and Sylvie Roke, “Dissecting the hydrogen bond network of water: Charge trans- fer and nuclear quantum effects,” Science 0, eads4369 (2024)

    2024

  67. [78]

    https: //github.com/wftao1995/Water-Dissociation-on-Ru- 0001-Dataset

  68. [79]

    Projector augmented-wave method,

    P. E. Bl ¨ochl, “Projector augmented-wave method,” Phys. Rev. B 50, 17953–17979 (1994)

    1994

  69. [80]

    From ultrasoft pseudopotentials to the projector augmented-wave method,

    G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B59, 1758– 1775 (1999)

    1999

  70. [84]

    Lattice match in density functional calcu- lations: ice Ih vs. β-AgI,

    Peter J. Feibelman, “Lattice match in density functional calcu- lations: ice Ih vs. β-AgI,” Phys. Chem. Chem. Phys. 10, 4688– 4691 (2008)

    2008

  71. [86]

    A climbing image nudged elastic band method for finding saddle points and minimum energy paths,

    Graeme A Henkelman, Blas Pedro Uberuaga, and Hannes J´onsson, “A climbing image nudged elastic band method for finding saddle points and minimum energy paths,” Journal of Chemical Physics 113, 9901–9904 (2000)

    2000

  72. [87]

    Constant temperature molecular dynamics 8 methods,

    Nos ´e Shuichi, “Constant temperature molecular dynamics 8 methods,” Progress of Theoretical Physics Supplement 103, 1– 46 (1991). Supplemental Material to “Quantum Delocalization Enables Water Dissociation on Ru(0001)” Yu Cao,1, 2,∗ Jiantao Wang,1, 2,∗ Mingfeng Liu, 1 Yan Liu...

    1991 arXiv

  73. [88]

    (c) The extended chains model with a unit cell of 12 × 6 √

  74. [89]

    (e) The half-dissociated model with a unit cell of 6× 3 √

    (d) The half-dissociated model with a unit cell of 3 √ 3× 3 (i.e., cfg 43 [16]). (e) The half-dissociated model with a unit cell of 6× 3 √

  75. [90]

    (f) The half-dissociated model with a unit cell of 12× 6 √

  76. [91]

    The blue lines indicate the unit cell. Note that (b), (c), (e), and (f) depict the lowest-energy configurations, each of which was identified from 90 independent simulated annealing MD simulations followed by structural relaxations. All the configurations are expanded to the 1...

  77. [92]

    Ab initio molecular dynamics for liquid metals,

    G. Kresse and J. Hafner, “Ab initio molecular dynamics for liquid metals,” Phys. Rev. B 47, 558–561 (1993)

    1993

  78. [93]

    Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,

    G. Kresse and J. Furthm ¨uller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B 54, 11169–11186 (1996)

    1996

  79. [94]

    Improved adsorption energetics within density-functional theory using revised perdew- burke-ernzerhof functionals,

    B. Hammer, L. B. Hansen, and J. K. Nørskov, “Improved adsorption energetics within density-functional theory using revised perdew- burke-ernzerhof functionals,” Phys. Rev. B59, 7413–7421 (1999)

    1999

  80. [95]

    Projector augmented-wave method,

    P. E. Bl ¨ochl, “Projector augmented-wave method,” Phys. Rev. B50, 17953–17979 (1994)

    1994

  81. [96]

    From ultrasoft pseudopotentials to the projector augmented-wave method,

    G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B 59, 1758–1775 (1999)

    1999

  82. [97]

    A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu,

    Stefan Grimme, Jens Antony, Stephan Ehrlich, and Helge Krieg, “A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu,” The Journal of Chemical Physics132, 154104 (2010)

    2010

  83. [98]

    Experimental evidence for a partially dissociated water bilayer on Ru(0001),

    Jonas Weissenrieder, Anders Mikkelsen, Jesper N. Andersen, Peter J. Feibelman, and Georg Held, “Experimental evidence for a partially dissociated water bilayer on Ru(0001),” Phys. Rev. Lett.93, 196102 (2004)

    2004

  84. [99]

    Order and disorder in the wetting layer on Ru(0001),

    Mark Gallagher, Ahmed Omer, George R Darling, and Andrew Hodgson, “Order and disorder in the wetting layer on Ru(0001),” Faraday Discussions 141, 231–249 (2009)

    2009

  85. [100]

    Generalized gradient approximation made simple,

    John P. Perdew, Kieron Burke, and Matthias Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865– 3868 (1996)

    1996

  86. [101]

    Chemical accuracy for the van der waals density functional,

    Ji ˇr´ı Klimeˇs, David R Bowler, and Angelos Michaelides, “Chemical accuracy for the van der waals density functional,” Journal of Physics: Condensed Matter 22, 022201 (2009)

    2009

  87. [102]

    Strongly constrained and appropriately normed semilocal density functional,

    Jianwei Sun, Adrienn Ruzsinszky, and John P. Perdew, “Strongly constrained and appropriately normed semilocal density functional,” Phys. Rev. Lett. 115, 036402 (2015)

    2015

  88. [103]

    Dispersion corrected RPBE studies of liquid water,

    Katrin Forster-Tonigold and Axel Groß, “Dispersion corrected RPBE studies of liquid water,” The Journal of Chemical Physics 141, 064501 (2014)

    2014

  89. [104]

    How van der waals interactions determine the unique properties of water,

    Tobias Morawietz, Andreas Singraber, Christoph Dellago, and J ¨org Behler, “How van der waals interactions determine the unique properties of water,” Proceedings of the National Academy of Sciences 113, 8368–8373 (2016)

    2016

  90. [105]

    Crystallographic properties of ruthenium,

    John W. Arblaster, “Crystallographic properties of ruthenium,” Platinum Metals Review 57, 127–136 (2013)

    2013

  91. [106]

    Lattice match in density functional calculations: ice Ih vs.β-AgI,

    Peter J. Feibelman, “Lattice match in density functional calculations: ice Ih vs.β-AgI,” Phys. Chem. Chem. Phys.10, 4688–4691 (2008)

    2008

  92. [107]

    Partial dissociation of water on Ru (0001),

    Peter J Feibelman, “Partial dissociation of water on Ru (0001),” Science 295, 99–102 (2002)

    2002

  93. [108]

    To wet or not to wet? dispersion forces tip the balance for water ice on metals,

    Javier Carrasco, Biswajit Santra, Ji ˇr´ı Klimeˇs, and Angelos Michaelides, “To wet or not to wet? dispersion forces tip the balance for water ice on metals,” Phys. Rev. Lett.106, 026101 (2011)

    2011

  94. [109]

    The structure of mixed H2O-OH monolayer films on Ru(0001),

    M. Tatarkhanov, E. Fomin, M. Salmeron, K. Andersson, H. Ogasawara, L. G. M. Pettersson, A. Nilsson, and J. I. Cerd ´a, “The structure of mixed H2O-OH monolayer films on Ru(0001),” The Journal of Chemical Physics 129, 154109 (2008)

    2008

  95. [110]

    Partial dissociation of water on Ru(0001) at low temperatures–adsorption, structure formation and hydrogen passivation effects,

    Martin Schilling and R. J ¨urgen Behm, “Partial dissociation of water on Ru(0001) at low temperatures–adsorption, structure formation and hydrogen passivation effects,” Surface Science 674, 32–39 (2018)

    2018

  96. [111]

    Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces,

    Di Zhao, Feng Liu, Xiangmei Duan, and Deyan Sun, “Intrinsic disorder of dangling OH-bonds in the first water layer on noble metal surfaces,” Computational Materials Science 201, 110863 (2022)

    2022

  97. [112]

    Com- bining machine learning and many-body calculations: coverage-dependent adsorption of CO on Rh(111),

    Peitao Liu, Jiantao Wang, Noah Avargues, Carla Verdi, Andreas Singraber, Ferenc Karsai, Xing-Qiu Chen, and Georg Kresse, “Com- bining machine learning and many-body calculations: coverage-dependent adsorption of CO on Rh(111),” Physical Review Letters 130, 078001 (2023)

    2023

  98. [113]

    Layer-by-layer phase transformation in Ti 3O5 revealed by machine-learning molecular dynamics simulations,

    Mingfeng Liu, Jiantao Wang, Junwei Hu, Peitao Liu, Haiyang Niu, Xuexi Yan, Jiangxu Li, Haile Yan, Bo Yang, Yan Sun, Chunlin Chen, Georg Kresse, Liang Zuo, and Xing-Qiu Chen, “Layer-by-layer phase transformation in Ti 3O5 revealed by machine-learning molecular dynamics simulati...

    2024

  99. [114]

    Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with bayesian inference,

    Ryosuke Jinnouchi, Jonathan Lahnsteiner, Ferenc Karsai, Georg Kresse, and Menno Bokdam, “Phase transitions of hybrid perovskites simulated by machine-learning force fields trained on the fly with bayesian inference,” Physical Review Letters 122, 225701 (2019)

    2019

  100. [115]

    On-the-fly machine learning force field generation: application to melting points,

    Ryosuke Jinnouchi, Ferenc Karsai, and Georg Kresse, “On-the-fly machine learning force field generation: application to melting points,” Physical Review B 100, 014105 (2019)

    2019

  101. [116]

    The MLIP package: moment tensor potentials with MPI and active learning,

    Ivan S Novikov, Konstantin Gubaev, Evgeny V Podryabinkin, and Alexander V Shapeev, “The MLIP package: moment tensor potentials with MPI and active learning,” Machine Learning: Science and Technology 2, 025002 (2021)

    2021

  102. [117]

    E fficient moment tensor machine-learning interatomic potential for accurate description of defects in ni-al alloys,

    Jiantao Wang, Peitao Liu, Heyu Zhu, Mingfeng Liu, Hui Ma, Yun Chen, Yan Sun, and Xing-Qiu Chen, “E fficient moment tensor machine-learning interatomic potential for accurate description of defects in ni-al alloys,” arXiv:2411.01282 (2024)

    2024 arXiv

  103. [118]

    A climbing image nudged elastic band method for finding saddle points and minimum energy paths,

    Graeme A Henkelman, Blas Pedro Uberuaga, and Hannes J ´onsson, “A climbing image nudged elastic band method for finding saddle points and minimum energy paths,” Journal of Chemical Physics 113, 9901–9904 (2000)

    2000

  104. [119]

    Lammps-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales,

    Aidan P. Thompson, H. Metin Aktulga, Richard Berger, Dan S. Bolintineanu, W. Michael Brown, Paul S. Crozier, Pieter J. in ’t Veld, Axel Kohlmeyer, Stan G. Moore, Trung Dac Nguyen, Ray Shan, Mark J. Stevens, Julien Tranchida, Christian Trott, and Steven J. Plimpton, “Lammps-a f...

    2022

  105. [120]

    Constant temperature molecular dynamics methods,

    Nos ´e Shuichi, “Constant temperature molecular dynamics methods,” Progress of Theoretical Physics Supplement 103, 1–46 (1991)

    1991

Pith tools

Reviewed August 12, 2026 · model on record in the stance chip above.