Pith. sign in

REVIEW 3 major objections 5 minor 102 references

Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations

T0 review · 3 major / 5 minor · reviewed 2026-08-16 · deepseek-v4-flash

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

Pith's one-line read Ion release from a Preyssler anion cage proceeds by direct ejection, not exchange

desk verdict First free-energy map of Na+ transport through the Preyssler cavity, with a plausible water-shielding mechanism but barriers that need error bars before the 2.2 kcal/mol effect is trusted. read the letter →

arxiv 2505.04644 v1 pith:C352SGZD submitted 2025-05-05 physics.chem-ph cond-mat.mtrl-sci

Quadri O. Adewuyi , Suchona Akter , Md Omar Faruque , Dil K. Limbu , Zhonghua Peng , Praveen K. Thallapally , Mohammed R. Momeni This is my paper · ORCID
classification physics.chem-phcond-mat.mtrl-sci
keywords Preyssleranionpolyoxometalateiontransportsodiumfreeenergybarriermetadynamicsmachinelearningpotentialconfinedwater
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

The paper asks how sodium ions get in and out of the Preyssler anion, a doughnut-shaped polyoxometalate cluster whose internal cavity makes it a candidate sorbent for recovering metals from saline water. Using equilibrium and biased molecular dynamics driven by a machine-learned potential benchmarked against ab initio simulations, it computes free-energy surfaces for two competing pathways. It claims that releasing an encapsulated Na+ by simply ejecting it into solution costs 21.3 kcal/mol, whereas exchanging it for an incoming Na+ costs 26.8 kcal/mol, so the dissociative route is favored. It also claims that a single pre-encapsulated water molecule lowers the dissociative barrier by about 2.2 kcal/mol by shielding the ion from the cavity's phosphate oxygens, while ejecting that water itself costs 25.6 kcal/mol. If correct, this gives a concrete design rule: regenerate the sorbent by heating in deionized water, and expect the ion to leave before the confined water does.

What carries the argument

The argument is carried by the Preyssler anion itself—a {P5W30} cluster with a ~5 Å internal cavity and two windows—together with coordination-number collective variables that track how many phosphate oxygens and water oxygens surround the encapsulated Na+. Multiple-walker well-tempered metadynamics, using an off-the-shelf machine-learned interatomic potential benchmarked against ab initio MD for structure and for one barrier, maps the free-energy surfaces; window diameters measured along the trajectories connect cage flexibility to the mechanism.

What would settle it

Run the associative pathway and the water-free dissociative pathway at the same ab initio level used for the benchmark, or measure Na+ release rates from Na(H2O)@PA versus Na@PA in temperature-controlled experiments; if the associative barrier is not higher than the dissociative one, or if removing water does not raise the barrier, the central mechanism claim is wrong.

Watch

Extended reading notes

Core claim

The central claim is that ion capture in the Preyssler anion operates through a dissociative mechanism: the encapsulated Na+ passes through a window and is solvated by bulk water without needing a second ion to enter. The computed free energy barrier for this process is 21.3 kcal/mol in Na(H2O)@PA, versus 26.8 kcal/mol for the associative ion-exchange pathway, and the difference shows up in coordination-number changes at the transition state. A pre-encapsulated water molecule acts as a modulator: it hydrogen-bonds to the phosphate oxygens, reduces the Na+ coordination number from roughly 6.5 to 4.9, and lowers the dissociative barrier by 2.2 kcal/mol relative to the water-free Na@PA complex. The same water is harder to eject than the ion (25.6 kcal/mol), and the two windows of the cage contract and dilate by about 0.05–0.1 Å during transport, coupling molecular breathing to ion passage.

Load-bearing premise

The load-bearing premise is that the off-the-shelf machine-learned potential remains quantitatively accurate for all three computed free-energy pathways, especially the associative route and the 2.2 kcal/mol water-shielding difference, since only the structure and the single dissociative barrier were checked against ab initio reference data.

Editorial extensions

If this is right

  • PA-based sorbents should be regenerated by heating in deionized water, since direct ejection is 5.5 kcal/mol cheaper than ion exchange.
  • Na+ will be released before the confined water leaves, because water ejection costs 25.6 kcal/mol versus 21.3 for the ion; the cavity retains its water during regeneration.
  • The confined water is not a passive occupant: it lowers the ejection barrier by about 2.2 kcal/mol by cutting Na+ coordination to the phosphate oxygens from 6.5 to 4.9.
  • The two windows of the cage open and close measurably during transport, so window flexibility is part of the capture and release mechanism.
  • Ion capture at room temperature is a rare event, consistent with the stability of the encapsulated ion observed over 1 ns of equilibrium simulation.

Reading between the lines

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

  • The same water-shielding logic likely applies to other polyoxometalate clusters and frameworks with internal cavities, meaning the hydration state inside the cavity should be treated as a tunable variable in sorbent design rather than a fixed crystallographic detail.
  • Because the 2.2 kcal/mol difference between Na(H2O)@PA and Na@PA is smaller than typical errors of surrogate machine-learned potentials, the quantitative ordering between these two systems remains to be confirmed by direct ab initio free-energy calculations or temperature-dependent kinetic measurements.
  • A testable extension is to vary the encapsulated ion or the window size; the model predicts that ions with a larger kinetic diameter than Na+ should make the associative pathway comparatively more favorable as window dilation becomes rate-limiting.
Share X Bluesky LinkedIn Reddit HN

Signed reviews

No signed human review yet.

Editorial analysis

A structured set of objections, weighed in public.

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

Referee Report

3 major / 5 minor

Summary. The manuscript combines equilibrium MACE-accelerated molecular dynamics with multiple-walker well-tempered metadynamics to study Na+ capture and release in the Preyssler anion {P5W30} in aqueous solution. Two transport mechanisms are compared: an associative ion-exchange path and a dissociative ejection path, and the effect of a single confined water molecule inside the cavity is probed by contrasting Na(H2O)@PA with Na@PA. The principal claims are that Na+ capture proceeds dissociatively with a barrier of 21.3 kcal/mol, that associative exchange is less favorable (26.8 kcal/mol), that removing the confined water raises the dissociative barrier to 23.5 kcal/mol, and that ejecting the confined water itself costs 25.6 kcal/mol. The paper also reports structural analyses (RDFs, coordination numbers, window diameters) that support a picture in which confined water weakens Na+–OPO4 interactions and lowers the barrier to ion release.

Significance. If the quantitative claims are correct, the paper offers a mechanistic explanation for ion capture/release in Preyssler-type POMs and a plausible route toward designing POM-based sorbents with tunable barriers. The work has clear strengths: it benchmarks six MACE models against AIMD in terms of RDFs, presents careful equilibrium CN/RDF analyses distinguishing interior and exterior coordination environments, explicitly tests the role of confined water, and uses multiple-walker WT-MetaD with a pywindow analysis of window contraction/expansion. The CVs are not fitted to the reported free-energy barriers, so there is no direct circularity in the central numbers. However, the central quantitative conclusions rest on a single off-the-shelf machine-learned potential whose error on unbenchmarked reaction paths is not quantified, and the paper provides no statistical uncertainties or convergence diagnostics for the computed free-energy differences.

major comments (3)
  1. [II.D] The well-tempered metadynamics setup is incompletely specified: the bias factor γ in Eq. (2) is never given, nor are the total bias deposition time, the convergence of the deposited hills, or the FES convergence as a function of simulation time. The manuscript describes the runs as "well-converged" (Abstract and Section III.B) but provides no hill-height evolution, no block-error analysis, and no comparison of FESs from different walker sets or simulation lengths. Without such diagnostics, the reported barrier heights cannot be distinguished from unconverged estimates.
  2. [II.D / III.B.2] The AIMD validation is not quantitative. The text states that the AIMD benchmark for dissociative ejection in Na(H2O)@PA "resulted in a similar free energy barrier" (Section II.D) and later that the 21.3 kcal/mol MACE value "matches that of the reference AIMD" (Section III.B.2). However, no AIMD barrier value is reported in the main text, no comparison metric is given, and the AIMD run is only 75 ps total (5 walkers x 15 ps) with Gaussians every 40 steps. This is too short to establish convergence, and the absence of a quantitative number makes the validation claim unfalsifiable as written. At minimum, the AIMD barrier and its uncertainty (or a statement of the uncertainty from the CV time series) must be reported, and at least one additional pathway (e.g., Na@PA or the associative path) should be validated if the barrier ordering is to be supported.
  3. [III.B / Table II] The central free-energy barriers (26.8, 21.3, 23.5, 25.6 kcal/mol) are reported as single numbers without statistical uncertainties. The 2.2 kcal/mol difference between Na(H2O)@PA and Na@PA, and the 5.5 kcal/mol difference between associative and dissociative mechanisms, are the load-bearing quantitative claims of the paper. Because the surrogate MACE potential is used for all biased runs and its error on unbenchmarked paths is unknown, these differences could easily be within the combined statistical and systematic error. The CNs in Table II are given with ± one standard deviation, but the ΔF values have no equivalent error bars. The authors should provide error estimates for the barriers, for example from block averaging over walkers or independent replicate WT-MetaD runs, and should temper the mechanistic conclusions accordingly.
minor comments (5)
  1. [Title] The title contains a typo: "T ransport" should read "Transport".
  2. [II.D] The sentence "the cutoff distance r c and the switching functions were fitted based on the first solvation shell peaks from the RDF analyses of the final 200 ps of the equilibrium MACE MD simulations" (Section II.D) is unclear because it implies the switching functions themselves were fitted, but only the cutoff distance appears to be adjusted. Clarify how the functional form of Eq. (3) was chosen.
  3. [Table II] The use of superscripts and subscripts in the TS columns (e.g., "TS 1−→2 / 0−→6") is not defined in the table caption or the text. Please define the notation explicitly, since it is central to reading the CN changes at the transition state.
  4. [III.B.3] The sentence "The higher calculated barrier of 4.3 kcal/mol for water ejection likely arises from its larger kinetic diameter (≈2.65) compared to bare Na+ (≈2.02 Å)" gives a plausible physical rationale but is presented without a quantitative test. If the kinetic diameter argument is intended as an explanation, it would benefit from a direct comparison of the window size to the two diameters.
  5. [III.B.4] The text refers to "three distinct minima" in MS2 with CN values of approximately 2, 3, and 5, and then states that a 2.1 kcal/mol barrier separates them. It is not clear whether this 2.1 kcal/mol is the barrier between the deepest and shallowest of those minima or between adjacent minima; please state the value precisely and identify the minima on the FES (Fig. 5c).

Circularity Check

0 steps flagged · score 0.0 of 10

No significant circularity: the reported free-energy barriers are computed outputs of an externally trained MACE potential benchmarked against independent AIMD reference data, not fitted inputs or self-referential definitions.

full rationale

The paper's central quantitative claims (dissociative barrier 21.3 kcal/mol vs. associative 26.8 kcal/mol; confined-water lowering of ~2.2 kcal/mol) are outputs of multiple-walker well-tempered metadynamics using the off-the-shelf MACE-MPA-0_medium potential. No parameter is fitted to reproduce these barriers. MACE-MPA-0_medium is an externally trained foundation model (Refs. 54, 55), and the present authors do not modify its weights; the benchmark in Section II.C selects among pre-existing MACE models by comparison with AIMD RDFs, which is an independent structural check. The AIMD WT-MetaD run for the dissociative Na(H2O)@PA path is also an external reference, even though the agreement is stated only qualitatively. The CV switching cutoffs are calibrated to the first-solvation-shell peaks of equilibrium MACE MD RDFs (Section II.D), but this defines the collective-variable protocol; it does not statistically force the resulting free-energy barriers, which are not algebraically equal to those cutoffs by construction. No load-bearing self-citation chain is present, and no known experimental or computational result is merely renamed in new coordinates. Therefore, none of the reported predictions reduces to its inputs by definition or fitting.

Assumptions & free parameters 2 free parameters · 4 assumptions · 0 invented entities

The central numbers are not produced by fitting parameters to the target free energies; the only hand-set quantities are the CV cutoffs calibrated to the model's own RDFs. The real costs are the transferability assumption of the MACE foundation model to POMs, the completeness of the CVs, and the DFT reference level.

free parameters (2)
  • CV cutoff radius for Na-H2O coordination (rc) = 3.0 Å
    Set from the first solvation shell peak of the Na-OW RDF from the same MACE MD equilibrium run (Supplementary Fig. S10). The FES barrier depends on this CV definition, though the value is not fitted to the barrier itself.
  • CV cutoff radius for Na-OPO4 coordination (rc) = 3.2 Å
    Set from the first solvation shell of Na-OPO4 RDFs. Used for both the associative (free Na to PO4) and dissociative (encapsulated Na to PO4) CVs; same caveat as above.
assumptions (4)
  • domain assumption MACE-MPA-0_medium accurately models aqueous P5W30 Preyssler anion, Na+, and water interactions beyond the benchmarked conditions.
    All equilibrium and WT-MetaD FESs in Section III use this model; only RDF/CN agreement and one 75 ps AIMD dissociative barrier are validated, leaving the associative and water-ejection pathways unbenchmarked.
  • domain assumption revPBE-D3 with GTH pseudopotentials is an adequate electronic-structure reference for this system.
    Used as the AIMD reference and for geometry optimization in Sections II.A-II.B; no higher-level wavefunction or experimental energetics are provided.
  • domain assumption The two coordination-number CVs capture the slow degrees of freedom for each mechanism.
    FES barriers are conditional on CV completeness; window diameter changes are analyzed post hoc but are not biased CVs, and no orthogonal-slow-mode check is reported in Section II.D.
  • domain assumption Classical nuclei and fixed protonation states are sufficient for Na+ and H2O transport at 298 K.
    No quantum nuclear effects or proton transfer are included; this matters if proton shuttling or tunneling contributes to sodium or water exchange.

how reviews work

0 comments
Cite this review

Pith. "Pith review of Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations." pith.science (2026). https://pith.science/paper/C352SGZD

@misc{pith2026250504644,
  author       = {Pith},
  title        = {Pith review of: Elucidating Ion Capture and Transport Mechanisms of Preyssler Anions in Aqueous Solutions Using Biased MACE-Accelerated MD Simulations},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/C352SGZD}},
  note         = {Machine review of arXiv:2505.04644}
}
read the original abstract

Equilibrium and biased MACE accelerated MD simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P5W30} Preyssler anion (PA) as the smallest representative member of the extended polyoxometalate (POM) family with an internal cavity. The unique interatomic interactions present in the internal cavity vs. exterior of PA are carefully investigated using equilibrium MACE MD simulations for two representative Na(H2O)@PA and Na@PA complexes. Our careful analyses of radial distribution functions and coordination numbers show that the presence of confined water in Na(H2O)@PA has profound modulating effects on the nature of the interactions of the encapsulated ion with the oxygens of the PA cavity. Using well-converged MACE-accelerated multiple walker well-tempered metadynamics simulations, two different associative and dissociative ion transport mechanisms were carefully investigated for Na+ as one of the most abundant and representative ions present in seawater and saline solutions. By comparing systems with and without confined water, it was found that the presence of only one pre-encapsulated confined water in Na(H2O)@PA dramatically changes the free energy landscape of ion transport processes. It was also found that the contraction and dilation of the two windows present in PA directly influence the Na+ and H2O transport. Results from this work are helpful as they show a viable path toward tuning the ion exchange and transport phenomena in aqueous solutions of POM molecular clusters and frameworks.

Figures

Figures reproduced from arXiv: 2505.04644 by the authors.

Figure 1
Figure 1. FIG. 1. Ion capture mechanisms via (a) associative and (b) disso [PITH_FULL_IMAGE:figures/full_fig_p001_1.png] view at source ↗
Figure 2
Figure 2. FIG. 2. The simulation workflow adapted in this work. [PITH_FULL_IMAGE:figures/full_fig_p002_2.png] view at source ↗
Figure 3
Figure 3. FIG. 3. (Top row) Equilibrium MACE MD simulated time evolution of the CNs for (a) the enscapsulated Na [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figures from the paper (3 more)
Figure 4
Figure 4. Figure 4: FIG. 4. MACE WT-MetaD calculated FES (in kcal/mol) for ion [PITH_FULL_IMAGE:figures/full_fig_p006_4.png]
Figure 5
Figure 5. Figure 5: FIG. 5. Calculated FESs (in kcal/mol) for the dissociative mechanism involving Na [PITH_FULL_IMAGE:figures/full_fig_p008_5.png]
Figure 6
Figure 6. Figure 6: FIG. 6. MACE MD calculated time evolution of the PA window diameters during the considered (a) associative mechanism for Na(H [PITH_FULL_IMAGE:figures/full_fig_p009_6.png]

Discussion (0). Continue with ORCID to comment.

Reference graph

Works this paper leans on

102 extracted references · 75 canonical work pages

  1. [1]

    author author M. S. \ Diallo , author M. R. \ Kotte , \ and\ author M. Cho ,\ title title Mining critical metals and elements from seawater: opportunities and challenges , \ @noop journal journal Environ. Sci. Technol. \ volume 49 ,\ pages 9390--9399 ( year 2015 ) NoStop

    2015

  2. [2]

    author author S. E. \ Can Sener , author V. M. \ Thomas , author D. E. \ Hogan , author R. M. \ Maier , author M. Carbajales-Dale , author M. D. \ Barton , author T. Karanfil , author J. C. \ Crittenden , \ and\ author G. L. \ Amy ,\ title title Recovery of critical metals from aqueous sources , \ @noop journal journal ACS Sustainable Chem. Eng. \ volume ...

    2021

  3. [3]

    author author N. R. \ Kiprono , author T. Smolinski , author M. Rogowski , \ and\ author A. G. \ Chmielewski ,\ title title The state of critical and strategic metals recovery and the role of nuclear techniques in the separation technologies development , \ @noop journal journal Separations \ volume 10 ,\ pages 112 ( year 2023 ) NoStop

    2023

  4. [4]

    Loganathan , author G

    author author P. Loganathan , author G. Naidu , \ and\ author S. Vigneswaran ,\ title title Mining valuable minerals from seawater: a critical review , \ @noop journal journal Environ. Sci.: Water Res. Technol. \ volume 3 ,\ pages 37--53 ( year 2017 ) NoStop

    2017

  5. [5]

    author author M. G. \ Buonomenna ,\ title title Mining critical metals from seawater by subnanostructured membranes: Is it viable? \ @noop journal journal Symmetry \ volume 14 ,\ pages 681 ( year 2022 ) NoStop

    2022

  6. [6]

    author author B. K. \ Pramanik , author L. D. \ Nghiem , \ and\ author F. I. \ Hai ,\ title title Extraction of strategically important elements from brines: Constraints and opportunities , \ @noop journal journal Water Res. \ volume 168 ,\ pages 115149 ( year 2020 ) NoStop

    2020

  7. [7]

    Edebali ,\ @noop title Advanced sorption process applications \ ( publisher BoD--Books on Demand ,\ year 2019 ) NoStop

    author author S. Edebali ,\ @noop title Advanced sorption process applications \ ( publisher BoD--Books on Demand ,\ year 2019 ) NoStop

    2019

  8. [8]

    author author S. K. \ Sikdar , author J. Burckle , \ and\ author J. Rogut ,\ title title Separation methods for environmental technologies , \ @noop journal journal Env. Prog. \ volume 20 ,\ pages 1--11 ( year 2001 ) NoStop

    2001

Show all 102 references
  1. [9]

    Florek , author M

    author author J. Florek , author M. Negoro , author Y. Hu , author K. Kanamori , author K. Nakanishi , \ and\ author F. Kleitz ,\ title title The role of nanoporous adsorbents in the circular economy—closing the loop of critical materials recovery , \ @noop journal journal Adv...

    2024

  2. [10]

    Iftekhar , author G

    author author S. Iftekhar , author G. Heidari , author N. Amanat , author E. N. \ Zare , author M. B. \ Asif , author M. Hassanpour , author V. P. \ Lehto , \ and\ author M. Sillanpaa ,\ title title Porous materials for the recovery of rare earth elements, platinum group metal...

    2022

  3. [11]

    Furukawa , author K

    author author H. Furukawa , author K. E. \ Cordova , author M. O'Keeffe , \ and\ author O. M. \ Yaghi ,\ title title The chemistry and applications of metal-organic frameworks , \ @noop journal journal Science \ volume 341 ,\ pages 1230444 ( year 2013 ) NoStop

    2013

  4. [12]

    Yang , author Q

    author author W. Yang , author Q. Pan , author S. Song , \ and\ author H. Zhang ,\ title title Metal--organic framework-based materials for the recovery of uranium from aqueous solutions , \ @noop journal journal Inorg. Chem. Front. \ volume 6 ,\ pages 1924--1937 ( year 2019 ) NoStop

    1924

  5. [13]

    author author A. P. \ Cote , author A. I. \ Benin , author N. W. \ Ockwig , author M. O'Keeffe , author A. J. \ Matzger , \ and\ author O. M. \ Yaghi ,\ title title Porous, crystalline, covalent organic frameworks , \ @noop journal journal science \ volume 310 ,\ pages 1166--1...

    2005

  6. [14]

    author author S. B. \ MK , author Y.-S. \ Yun , \ and\ author S. Kancharla ,\ title title Covalent organic frameworks for critical metal recycling from waste , \ @noop journal journal Coord. Chem. Rev. \ volume 507 ,\ pages 215699 ( year 2024 ) NoStop

    2024

  7. [15]

    Guo , author J

    author author W. Guo , author J. Liu , author H. Tao , author J. Meng , author J. Yang , author Q. Shuai , author Y. Asakura , author L. Huang , \ and\ author Y. Yamauchi ,\ title title Covalent organic framework nanoarchitectonics: recent advances for precious metal recovery ...

    2024

  8. [16]

    author author H. N. \ Miras , author J. Yan , author D.-L. \ Long , \ and\ author L. Cronin ,\ title title Engineering polyoxometalates with emergent properties , \ @noop journal journal Chem. Soc. Rev. \ volume 41 ,\ pages 7403--7430 ( year 2012 ) NoStop

    2012

  9. [17]

    Niinomi , author S

    author author K. Niinomi , author S. Miyazawa , author M. Hibino , author N. Mizuno , \ and\ author S. Uchida ,\ title title High proton conduction in crystalline composites based on preyssler-type polyoxometalates and polymers under nonhumidified or humidified conditions , \ ...

    2017

  10. [18]

    Uchida ,\ title title Frontiers and progress in cation-uptake and exchange chemistry of polyoxometalate-based compounds , \ @noop journal journal Chem

    author author S. Uchida ,\ title title Frontiers and progress in cation-uptake and exchange chemistry of polyoxometalate-based compounds , \ @noop journal journal Chem. Sci. \ volume 10 ,\ pages 7670--7679 ( year 2019 ) NoStop

    2019

  11. [19]

    Iwano , author D

    author author T. Iwano , author D. Akutsu , author H. Ubukata , author N. Ogiwara , author Y. Kikukawa , author S. Wang , author L.-K. \ Yan , author H. Kageyama , \ and\ author S. Uchida ,\ title title Tuning proton conduction by staggered arrays of polar preyssler-type oxocl...

    2024

  12. [20]

    Dey ,\ title title Preyssler-type polyoxometalates, smallest pom with internal cavity: Synthesis, structure and function , \ @noop journal journal Coord

    author author C. Dey ,\ title title Preyssler-type polyoxometalates, smallest pom with internal cavity: Synthesis, structure and function , \ @noop journal journal Coord. Chem. Rev. \ volume 510 ,\ pages 215847 ( year 2024 ) NoStop

    2024

  13. [21]

    Boskovic ,\ title title Rare earth polyoxometalates , \ @noop journal journal Acc

    author author C. Boskovic ,\ title title Rare earth polyoxometalates , \ @noop journal journal Acc. Chem. Res. \ volume 50 ,\ pages 2205--2214 ( year 2017 ) NoStop

    2017

  14. [22]

    Han , author J

    author author Y. Han , author J. Lan , author K. Li , author L. Yang , author C. Zhu , \ and\ author J. Chen ,\ title title The cluster design and redox behavior characterization of polyoxometalates for redox flow batteries , \ @noop journal journal Chem. Asian J. \ volume 17 ...

    2022

  15. [23]

    Lu , author Y

    author author Y. Lu , author Y. Li , author E. Wang , author X. Xu , \ and\ author Y. Ma ,\ title title A new family of polyoxometalate compounds built up of preyssler anions and trivalent lanthanide cations , \ @noop journal journal Inorg. Chim. Acta. \ volume 360 ,\ pages 20...

    2007

  16. [24]

    author author M. H. \ Alizadeh , author S. P. \ Harmalker , author Y. Jeannin , author J. Martin-Frere , \ and\ author M. T. \ Pope ,\ title title A heteropolyanion with fivefold molecular symmetry that contains a nonlabile encapsulated sodium ion. the structure and chemistry ...

    1985

  17. [25]

    \ Kim , author M

    author author K.-C. \ Kim , author M. T. \ Pope , author G. J. \ Gama , \ and\ author M. H. \ Dickman ,\ title title Slow proton exchange in aqueous solution. consequences of protonation and hydration within the central cavity of preyssler anion derivatives , \ @noop journal j...

    1999

  18. [26]

    author author J. A. \ Fern \'a ndez , author X. L \'o pez , author C. Bo , author C. de Graaf , author E. J. \ Baerends , \ and\ author J. M. \ Poblet ,\ title title Polyoxometalates with internal cavities: Redox activity, basicity, and cation encapsulation in [x ^ n+ p _5 w _...

    2007

  19. [27]

    Hayashi , author M

    author author A. Hayashi , author M. N. K. \ Wihadi , author H. Ota , author X. Lopez , author K. Ichihashi , author S. Nishihara , author K. Inoue , author N. Tsunoji , author T. Sano , \ and\ author M. Sadakane ,\ title title Preparation of preyssler-type phosphotungstate wi...

    2018

  20. [28]

    Hayashi , author H

    author author A. Hayashi , author H. Ota , author X. Lopez , author N. Hiyoshi , author N. Tsunoji , author T. Sano , \ and\ author M. Sadakane ,\ title title Encapsulation of two potassium cations in preyssler-type phosphotungstates: preparation, structural characterization, ...

    2016

  21. [29]

    author author M. N. K. \ Wihadi , author A. Hayashi , author T. Ozeki , author K. Ichihashi , author H. Ota , author M. Fujibayashi , author S. Nishihara , author K. Inoue , author N. Tsunoji , author T. Sano , et al. ,\ title title Synthesis of preyssler-type phosphotungstate...

    2020

  22. [30]

    Creaser , author M

    author author I. Creaser , author M. C. \ Heckel , author R. J. \ Neitz , \ and\ author M. T. \ Pope ,\ title title Rigid nonlabile polyoxometalate cryptates [zp _5 w _ 30 o _ 110 ] ^ (15-n)- that exhibit unprecedented selectivity for certain lanthanide and other multivalent c...

    1993

  23. [31]

    author author M. R. \ Antonio \ and\ author L. Soderholm ,\ title title Cerium valence in cerium-exchanged preyssler's heteropolyanion through x-ray absorption near-edge structure , \ @noop journal journal Inorg. Chem. \ volume 33 ,\ pages 5988--5993 ( year 1994 ) NoStop

    1994

  24. [32]

    Soderholm , author G

    author author L. Soderholm , author G. Liu , author J. Muntean , author J. Malinsky , \ and\ author M. R. \ Antonio ,\ title title Coordination and valence of europium in the heteropolyanion [eup _5 w _ 30 o _ 110 ] ^ 12- , \ @noop journal journal J. Phys. Chem. \ volume 99 ,\...

    1995

  25. [33]

    author author M. R. \ Antonio \ and\ author L. Soderholm ,\ title title Redox behavior of europium in the preyssler heteropolyanion [eup _5 w _ 30 o _ 110 ] ^ 12- , \ @noop journal journal J. Clust. Sci. \ volume 7 ,\ pages 585--591 ( year 1996 ) NoStop

    1996

  26. [34]

    author author M. R. \ Antonio \ and\ author L. Soderholm ,\ title title Implications of the unusual redox behavior exhibited by the heteropolyanion [eup _5 w _ 30 o _ 110 ] ^ 12- , \ @noop journal journal J. Alloys Compd. \ volume 250 ,\ pages 541--543 ( year 1997 ) NoStop

    1997

  27. [35]

    Antonio , author C

    author author M. Antonio , author C. Williams , author L. Francesconi , et al. ,\ title title Redox behavior of cerium in heteropolyoxotungstate complexes , \ @noop journal journal J. Chem. Soc. Dalton Trans. \ ,\ pages 3825--3830 ( year 1999 ) NoStop

    1999

  28. [36]

    author author C. W. \ Williams , author M. R. \ Antonio , \ and\ author L. Soderholm ,\ title title The formation and stability of [eup _5 w _ 30 o _ 110 ] ^ 12- and [amp _5 w _ 30 o _ 110 ] ^ 12- , \ @noop journal journal J. Alloys Compd. \ volume 303 ,\ pages 509--513 ( year...

    2000

  29. [37]

    Cardona-Serra , author J

    author author S. Cardona-Serra , author J. Clemente-Juan , author E. Coronado , author A. Gaita-Ari \ n o , author A. Cam \'o n , author M. Evangelisti , author F. Luis , author M. Martinez-Perez , \ and\ author Sese ,\ @noop \ NoStop

  30. [38]

    Takahashi , author T

    author author K. Takahashi , author T. Sano , \ and\ author M. Sadakane ,\ title title Preparation and characterization of preyssler-type phosphotungstic acid, h ^ 15- [p _5 w _ 30 o _ 110 m ^ n+ ], with different encapsulated cations (m= na, ca, bi, eu, y, or ce), and their t...

    2014

  31. [39]

    \ Zhao , author K

    author author Y.-Q. \ Zhao , author K. Yu , author L.-W. \ Wang , author Y. Wang , author X.-P. \ Wang , \ and\ author D. Sun ,\ title title Anion-induced supramolecular isomerism in two preyssler p _5 w _ 30 polyoxometalate-based hybrid materials , \ @noop journal journal Ino...

    2014

  32. [40]

    \ Hu , author Y.-Q

    author author T.-P. \ Hu , author Y.-Q. \ Zhao , author Z. Jaglicic , author K. Yu , author X.-P. \ Wang , \ and\ author D. Sun ,\ title title Four hybrid materials based on preyssler p _5 w _ 30 polyoxometalate and first-row transition-metal complex , \ @noop journal journal ...

    2015

  33. [41]

    \ Liang , author C.-Z

    author author M.-X. \ Liang , author C.-Z. \ Ruan , author D. Sun , author X.-J. \ Kong , author Y.-P. \ Ren , author L.-S. \ Long , author R.-B. \ Huang , \ and\ author L.-S. \ Zheng ,\ title title Solvothermal synthesis of four polyoxometalate-based coordination polymers inc...

    2014

  34. [42]

    Du , author M.-D

    author author J. Du , author M.-D. \ Cao , author S.-L. \ Feng , author F. Su , author X.-J. \ Sang , author L.-C. \ Zhang , author W.-S. \ You , author M. Yang , \ and\ author Z.-M. \ Zhu ,\ title title Two new preyssler-type polyoxometalate-based coordination polymers and th...

    2017

  35. [43]

    Kato , author K

    author author C. Kato , author K. Y. \ Maryunina , author K. Inoue , author S. Yamaguchi , author H. Miyaoka , author A. Hayashi , author M. Sadakane , author R. Tsunashima , \ and\ author S. Nishihara ,\ title title Synthesis, characterization, and structure of a reduced prey...

    2017

  36. [44]

    author author M. H. \ Dickman , author G. J. \ Gama , author K.-C. \ Kim , \ and\ author M. T. \ Pope ,\ title title The structures of europium (iii)-and uranium (iv) derivatives of [p _5 w _ 30 o _ 110 ] ^ 15- : Evidence for ``cryptohydration'' , \ @noop journal journal J. Cl...

    1996

  37. [45]

    author author C. M. \ Granadeiro , author B. de Castro , author S. S. \ Balula , \ and\ author L. Cunha-Silva ,\ title title Lanthanopolyoxometalates: From the structure of polyanions to the design of functional materials , \ @noop journal journal Polyhedron \ volume 52 ,\ pag...

    2013

  38. [46]

    Hayashi , author T

    author author A. Hayashi , author T. Haioka , author K. Takahashi , author B. S. \ Bassil , author U. Kortz , author T. Sano , \ and\ author M. Sadakane ,\ title title Cation effect on formation of preyssler-type 30-tungsto-5-phosphate: Enhanced yield of na-encapsulated deriva...

    2015

  39. [47]

    author author M. R. \ Antonio \ and\ author M.-H. \ Chiang ,\ title title Stabilization of plutonium (iii) in the preyssler polyoxometalate , \ @noop journal journal Inorg. Chem. \ volume 47 ,\ pages 8278--8285 ( year 2008 ) NoStop

    2008

  40. [48]

    Zhang , author Y

    author author Y. Zhang , author Y. Liu , author D. Wang , author J. Liu , author J. Zhao , \ and\ author L. Chen ,\ title title State-of-the-art advances in the syntheses, structures, and applications of polyoxometalate-based metal--organic frameworks , \ @noop journal journal...

    2023

  41. [49]

    Zhang , author F

    author author S. Zhang , author F. Ou , author S. Ning , \ and\ author P. Cheng ,\ title title Polyoxometalate-based metal--organic frameworks for heterogeneous catalysis , \ @noop journal journal Inorg. Chem. Front. \ volume 8 ,\ pages 1865--1899 ( year 2021 ) NoStop

    2021

  42. [50]

    author author H. N. \ Miras , author L. Vil \`a -Nadal , \ and\ author L. Cronin ,\ title title Polyoxometalate based open-frameworks (pom-ofs) , \ @noop journal journal Chem. Soc. Rev. \ volume 43 ,\ pages 5679--5699 ( year 2014 ) NoStop

    2014

  43. [51]

    Streb ,\ title title New trends in polyoxometalate photoredox chemistry: From photosensitisation to water oxidation catalysis , \ @noop journal journal Dalton Trans

    author author C. Streb ,\ title title New trends in polyoxometalate photoredox chemistry: From photosensitisation to water oxidation catalysis , \ @noop journal journal Dalton Trans. \ volume 41 NoStop

  44. [52]

    Dolbecq , author E

    author author A. Dolbecq , author E. Dumas , author C. R. \ Mayer , \ and\ author P. Mialane ,\ title title Hybrid organic- inorganic polyoxometalate compounds: from structural diversity to applications , \ @noop journal journal Chem. Rev. \ volume 110 ,\ pages 6009--6048 ( ye...

    2010

  45. [53]

    Alizadeh , author H

    author author M. Alizadeh , author H. Razavi , author F. Farrash Bamoharram , author M. Hassanzadeh , author R. Khoshnavazi , \ and\ author F. Mohammadi Zonoz ,\ title title Novel catalytic acetylation of alcohols with preyssler's anion,[nap _5 w _ 30 o _ 110 ] ^ 14- , \ @noop...

    2003

  46. [54]

    Batatia , author D

    author author I. Batatia , author D. P. \ Kovacs , author G. Simm , author C. Ortner , \ and\ author G. Cs \'a nyi ,\ title title Mace: Higher order equivariant message passing neural networks for fast and accurate force fields , \ @noop journal journal Phys. Rev. B \ volume 3...

    2022

  47. [56]

    author author P. H. \ H \"u nenberger \ and\ author W. F. \ van Gunsteren ,\ title title Empirical classical force fields for molecular systems , \ in\ @noop booktitle Potential Energy Surfaces: Proceedings of the Mariapfarr Workshop in Theoretical Chemistry \ ( organization S...

    1999

  48. [57]

    Amira , author D

    author author S. Amira , author D. Sp ngberg , author V. Zelin , author M. Probst , \ and\ author K. Hermansson ,\ title title Car- parrinello molecular dynamics simulation of fe3+ (aq) , \ @noop journal journal J. Phys. Chem. B. \ volume 109 ,\ pages 14235--14242 ( year 2005 ) NoStop

    2005

  49. [58]

    author author E. C. \ Beret , author J. M. \ Martinez , author R. R. \ Pappalardo , author E. S. \ Marcos , author N. L. \ Doltsinis , \ and\ author D. Marx ,\ title title Explaining asymmetric solvation of pt (ii) versus pd (ii) in aqueous solution revealed by ab initio molec...

    2008

  50. [59]

    author author T. P. \ Senftle , author S. Hong , author M. M. \ Islam , author S. B. \ Kylasa , author Y. Zheng , author Y. K. \ Shin , author C. Junkermeier , author R. Engel-Herbert , author M. J. \ Janik , author H. M. \ Aktulga , et al. ,\ title title The reaxff reactive f...

    2016

  51. [60]

    Dauber-Osguthorpe \ and\ author A

    author author P. Dauber-Osguthorpe \ and\ author A. T. \ Hagler ,\ title title Biomolecular force fields: where have we been, where are we now, where do we need to go and how do we get there? \ @noop journal journal J. Comput. Aided Mol. Des. \ volume 33 ,\ pages 133--203 ( ye...

    2019

  52. [61]

    Bonati \ and\ author M

    author author L. Bonati \ and\ author M. Parrinello ,\ title title Silicon liquid structure and crystal nucleation from ab initio deep metadynamics , \ @noop journal journal Phys. Rev. Lett. \ volume 121 ,\ pages 265701 ( year 2018 ) NoStop

    2018

  53. [62]

    Zhao , author H

    author author L. Zhao , author H. Zong , author X. Ding , author J. Sun , \ and\ author G. J. \ Ackland ,\ title title Commensurate-incommensurate phase transition of dense potassium simulated by machine-learned interatomic potential , \ @noop journal journal Phys. Rev. B \ vo...

    2019

  54. [63]

    Niu , author L

    author author H. Niu , author L. Bonati , author P. M. \ Piaggi , \ and\ author M. Parrinello ,\ title title Ab initio phase diagram and nucleation of gallium , \ @noop journal journal Nat. Commun. \ volume 11 ,\ pages 2654 ( year 2020 ) NoStop

    2020

  55. [64]

    author author D. P. \ Kov \'a cs , author I. Batatia , author E. S. \ Arany , \ and\ author G. Cs \'a nyi ,\ title title Evaluation of the mace force field architecture: From medicinal chemistry to materials science , \ @noop journal journal J. Chem. Phys. \ volume 159 ( year ...

    2023

  56. [65]

    author author D. P. \ Kov \'a cs , author J. H. \ Moore , author N. J. \ Browning , author I. Batatia , author J. T. \ Horton , author V. Kapil , author W. C. \ Witt , author I.-B. \ Magd a u , author D. J. \ Cole , \ and\ author G. Cs \'a nyi ,\ title title Mace-off23: Transf...

    2023 arXiv

  57. [66]

    author author I. Y. \ Chernyshov \ and\ author E. A. \ Pidko ,\ title title Mace: Automated assessment of stereochemistry of transition metal complexes and its applications in computational catalysis , \ @noop journal journal J. Chem. Theory Comput. \ volume 20 ,\ pages 2313--...

    2024

  58. [67]

    Gelžinytė , author M

    author author E. Gelžinytė , author M. Öeren , author M. D. \ Segall , \ and\ author G. Cs \'a nyi ,\ title title Transferable machine learning interatomic potential for bond dissociation energy prediction of drug-like molecules , \ @noop journal journal J. Chem. Theory Comput...

    2023

  59. [68]

    author author S. G. \ Brookes , author V. Kapil , author A. Michaelides , \ and\ author C. Schran ,\ title title Co2 hydration at the air-water interface: A surface-mediated'in and out'mechanism , \ @noop journal journal arXiv preprint arXiv:2502.08348 \ ( year 2025 ) NoStop

    2025 arXiv

  60. [69]

    Behler ,\ title title Perspective: Machine learning potentials for atomistic simulations , \ @noop journal journal J

    author author J. Behler ,\ title title Perspective: Machine learning potentials for atomistic simulations , \ @noop journal journal J. Chem. Phys. \ volume 145 ( year 2016 ) NoStop

    2016

  61. [70]

    author author K. T. \ Butler , author D. W. \ Davies , author H. Cartwright , author O. Isayev , \ and\ author A. Walsh ,\ title title Machine learning for molecular and materials science , \ @noop journal journal Nat. \ volume 559 ,\ pages 547--555 ( year 2018 ) NoStop

    2018

  62. [71]

    author author V. L. \ Deringer , author M. A. \ Caro , \ and\ author G. Cs \'a nyi ,\ title title Machine learning interatomic potentials as emerging tools for materials science , \ @noop journal journal Adv. Mater. \ volume 31 ,\ pages 1902765 ( year 2019 ) NoStop

    2019

  63. [72]

    \ Kang , author C

    author author P.-L. \ Kang , author C. Shang , \ and\ author Z.-P. \ Liu ,\ title title Large-scale atomic simulation via machine learning potentials constructed by global potential energy surface exploration , \ @noop journal journal Acc. Chem. Res. \ volume 53 ,\ pages 2119-...

    2020

  64. [73]

    Mishin ,\ title title Machine-learning interatomic potentials for materials science , \ @noop journal journal Acta Mater

    author author Y. Mishin ,\ title title Machine-learning interatomic potentials for materials science , \ @noop journal journal Acta Mater. \ volume 214 ,\ pages 116980 ( year 2021 ) NoStop

    2021

  65. [74]

    Behler ,\ title title Four generations of high-dimensional neural network potentials , \ @noop journal journal Chem

    author author J. Behler ,\ title title Four generations of high-dimensional neural network potentials , \ @noop journal journal Chem. Rev. \ volume 121 ,\ pages 10037--10072 ( year 2021 ) NoStop

    2021

  66. [75]

    Schran , author F

    author author C. Schran , author F. L. \ Thiemann , author P. Rowe , author E. A. \ M \"u ller , author O. Marsalek , \ and\ author A. Michaelides ,\ title title Machine learning potentials for complex aqueous systems made simple , \ @noop journal journal PNAS \ volume 118 ,\ ...

    2021

  67. [76]

    Mart \' nez , author R

    author author L. Mart \' nez , author R. Andrade , author E. G. \ Birgin , \ and\ author J. M. \ Mart \' nez ,\ title title Packmol: A package for building initial configurations for molecular dynamics simulations , \ @noop journal journal J. Comput. Chem. \ volume 30 ,\ pages...

    2009

  68. [77]

    author author J. P. \ Perdew , author K. Burke , \ and\ author M. Ernzerhof ,\ title title Generalized gradient approximation made simple , \ @noop journal journal Phys. Rev. Lett. \ volume 77 ,\ pages 3865 ( year 1996 ) NoStop

    1996

  69. [78]

    VandeVondele , author M

    author author J. VandeVondele , author M. Krack , author F. Mohamed , author M. Parrinello , author T. Chassaing , \ and\ author J. Hutter ,\ title title Quickstep: Fast and accurate density functional calculations using a mixed gaussian and plane waves approach , \ @noop jour...

    2005

  70. [79]

    Hutter , author M

    author author J. Hutter , author M. Iannuzzi , author F. Schiffmann , \ and\ author J. VandeVondele ,\ title title cp2k: atomistic simulations of condensed matter systems , \ @noop journal journal Wiley Interdiscip. Rev. Comput. Mol. Sci \ volume 4 ,\ pages 15--25 ( year 2014 ) NoStop

    2014

  71. [80]

    Grimme , author J

    author author S. Grimme , author J. Antony , author S. Ehrlich , \ and\ author H. Krieg ,\ title title A consistent and accurate ab initio parametrization of density functional dispersion correction (dft-d) for the 94 elements h-pu , \ @noop journal journal J. Chem. Phys. \ vo...

    2010

  72. [81]

    Grimme , author S

    author author S. Grimme , author S. Ehrlich , \ and\ author L. Goerigk ,\ title title Effect of the damping function in dispersion corrected density functional theory , \ @noop journal journal J. Comput. Chem. \ volume 32 ,\ pages 1456--1465 ( year 2011 ) NoStop

    2011

  73. [82]

    Goedecker , author M

    author author S. Goedecker , author M. Teter , \ and\ author J. Hutter ,\ title title Separable dual-space gaussian pseudopotentials , \ @noop journal journal Phys. Rev. B. \ volume 54 ,\ pages 1703 ( year 1996 ) NoStop

    1996

  74. [83]

    author author G. C. \ Moore , author M. K. \ Horton , author E. Linscott , author A. M. \ Ganose , author M. Siron , author D. D. \ O'Regan , \ and\ author K. A. \ Persson ,\ title title High-throughput determination of hubbard u and hund j values for transition metal oxides v...

    2024

  75. [84]

    Bussi , author D

    author author G. Bussi , author D. Donadio , \ and\ author M. Parrinello ,\ title title Canonical sampling through velocity rescaling , \ @noop journal journal J. Chem. Phys. \ volume 126 ( year 2007 ) NoStop

    2007

  76. [85]

    author author A. H. \ Larsen , author J. J. \ Mortensen , author J. Blomqvist , author I. E. \ Castelli , author R. Christensen , author M. Du ak , author J. Friis , author M. N. \ Groves , author B. Hammer , author C. Hargus , et al. ,\ title title The atomic simulation envir...

    2017

  77. [86]

    Laio \ and\ author M

    author author A. Laio \ and\ author M. Parrinello ,\ title title Escaping free-energy minima , \ @noop journal journal PNA \ volume 99 ,\ pages 12562--12566 ( year 2002 ) NoStop

    2002

  78. [87]

    Valsson , author P

    author author O. Valsson , author P. Tiwary , \ and\ author M. Parrinello ,\ title title Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint , \ @noop journal journal Annu. Rev. Phys. Chem. \ volume 67 ,\ pages 159--184 ( year 2016 ) NoStop

    2016

  79. [88]

    Bussi \ and\ author A

    author author G. Bussi \ and\ author A. Laio ,\ title title Exploring complex free-energy landscapes by metadynamics , \ @noop journal journal Nat. Rev. Phys. \ volume 2 ,\ pages 200--12 ( year 2020 ) NoStop

    2020

  80. [89]

    Yang , author L

    author author M. Yang , author L. Bonati , author D. Polino , \ and\ author M. Parrinello ,\ title title Using metadynamics to build neural network potentials for reactive events: the case of urea decomposition in water , \ @noop journal journal Catalysis Today \ volume 387 ,\...

    2022

  81. [90]

    Raiteri , author A

    author author P. Raiteri , author A. Laio , author F. L. \ Gervasio , author C. Micheletti , \ and\ author M. Parrinello ,\ title title Efficient reconstruction of complex free energy landscapes by multiple walkers metadynamics , \ @noop journal journal J. Phys. Chem. B. \ vol...

    2006

  82. [91]

    Barducci , author G

    author author A. Barducci , author G. Bussi , \ and\ author M. Parrinello ,\ title title Well-tempered metadynamics: a smoothly converging and tunable free-energy method , \ @noop journal journal Phys. Rev. Lett. \ volume 100 ,\ pages 020603 ( year 2008 ) NoStop

    2008

  83. [92]

    author author J. F. \ Dama , author M. Parrinello , \ and\ author G. A. \ Voth ,\ title title Well-tempered metadynamics converges asymptotically , \ @noop journal journal Phys. Rev. Lett. \ volume 112 ,\ pages 240602 ( year 2014 ) NoStop

    2014

  84. [93]

    author author G. A. \ Tribello , author M. Bonomi , author D. Branduardi , author C. Camilloni , \ and\ author G. Bussi ,\ title title Plumed 2: New feathers for an old bird , \ @noop journal journal Comput. Phys. Commun. \ volume 185 ,\ pages 604--613 ( year 2014 ) NoStop

    2014

  85. [94]

    author author G. A. \ Tribello , author M. Bonomi , author G. Bussi , author C. Camilloni , author B. I. \ Armstrong , author A. Arsiccio , author S. Aureli , author F. Ballabio , author M. Bernetti , author L. Bonati , et al. ,\ title title Plumed tutorials: A collaborative, ...

    2024 arXiv

  86. [95]

    Lopez , author C

    author author X. Lopez , author C. Nieto-Draghi , author C. Bo , author J. B. \ Avalos , \ and\ author J. M. \ Poblet ,\ title title Polyoxometalates in solution: Molecular dynamics simulations on the -pw _ 12 o _ 40 ^ 3- keggin anion in aqueous media , \ @noop journal journal...

    2005

  87. [96]

    Miklitz \ and\ author K

    author author M. Miklitz \ and\ author K. E. \ Jelfs ,\ title title pywindow: Automated structural analysis of molecular pores , \ @noop journal journal J. Chem. Inf. Model. \ volume 58 ,\ pages 2387--2391 ( year 2018 ) NoStop

    2018

  88. [97]

    author author T. J. \ Boerner , author S. Deems , author T. R. \ Furlani , author S. L. \ Knuth , \ and\ author J. Towns ,\ title title Access: Advancing innovation: Nsf's advanced cyberinfrastructure coordination ecosystem: Services & support , \ in\ 10.1145/3569951.3597559 b...

  89. [98]

    T.; Gama, G

    Kim, K.-C.; Pope, M. T.; Gama, G. J.; Dickman, M. H. Slow Proton Exchange in Aqueous Solution. Consequences of Protonation and Hydration within the Central Cavity of Preyssler Anion Derivatives. J. Am. Chem. Soc. 1999, 121, 11164--11170

    1999

  90. [99]

    P.; Simm, G.; Ortner, C.; Cs \'a nyi, G

    Batatia, I.; Kovacs, D. P.; Simm, G.; Ortner, C.; Cs \'a nyi, G. MACE: Higher order equivariant message passing neural networks for fast and accurate force fields. Phys. Rev. B 2022, 35, 11423--11436

    2022

  91. [100]

    Atomic cluster expansion for accurate and transferable interatomic potentials

    Drautz, R. Atomic cluster expansion for accurate and transferable interatomic potentials. Phys. Rev. B 2019, 99, 014104

    2019

  92. [101]

    https://github.com/ACEsuit/mace-mp

    Developers, A. https://github.com/ACEsuit/mace-mp. 2024; https://github.com/ACEsuit/mace-mp,

    2024

  93. [102]

    M.; Kov \'a cs, D

    Batatia, I.; Benner, P.; Chiang, Y.; Elena, A. M.; Kov \'a cs, D. P.; Riebesell, J.; Advincula, X. R.; Asta, M.; Avaylon, M.; Baldwin, W. J., et al. A foundation model for atomistic materials chemistry. arXiv preprint arXiv:2401.00096 2023,

    2023 arXiv

  94. [103]

    1",title=

    Kov \'a cs, D. P.; Batatia, I.; Arany, E. S.; Cs \'a nyi, G. Evaluation of the MACE force field architecture: From medicinal chemistry to materials science. J. Chem. Phys. 2023, 159 mcitethebibliography SI/SI.tex0000664000000000000000000005043715005737746011155 0ustar rootroot...

    2023

Pith tools

Reviewed August 16, 2026 · model on record in the stance chip above.