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REVIEW 5 major objections 6 minor 48 references

Stability by Design: Atomistic Insights into Hydrolysis-Driven MOF Degradation

T0 review · 5 major / 6 minor · reviewed 2026-08-06 · deepseek-v4-flash

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Pith's one-line read Hydrolysis barriers in seven zinc MOFs line up with the linker's carbon-to-oxygen ratio.

desk verdict Useful application of an existing ReaxFF/metadynamics protocol to new MOFs, but the quantitative barriers and the C/O design rule rest on unvalidated, single-trajectory data. read the letter →

arxiv 2507.16197 v1 pith:J7DNNSRR submitted 2025-07-22 cond-mat.mtrl-sci

Ashok Yacham , Tarak K. Patra , Jithin John Varghese , Richa Sharma This is my paper · ORCID
classification cond-mat.mtrl-sci
keywords metal-organicframeworkshydrolysismetadynamicsReaxFFfreeenergysurfacecarbon-to-oxygenratiowaterstabilityZIF
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 tries to establish that the hydrolytic stability of zinc-based metal-organic frameworks can be read off the organic linker: zeolitic imidazolate frameworks (ZIFs), which coordinate zinc through nitrogen, resist water attack far better than isoreticular frameworks (IRMOFs), which coordinate through carboxylate oxygen, with computed activation free-energy barriers of 33 to 35 kcal/mol versus 9 to 19 kcal/mol. It further claims that the linker's carbon-to-oxygen ratio correlates linearly with the hydrolysis barrier ($R^2 = 1.0$), making that ratio a candidate screening criterion for water-stable MOFs. If true, the result gives materials designers a cheap, chemistry-based rule for choosing frameworks that survive wet flue gas, a central obstacle for MOF-based carbon capture.

What carries the argument

The machinery is metadynamics, an enhanced-sampling molecular dynamics method that gradually fills free-energy basins with bias potentials to map the free energy surface of a rare reaction. The reaction is driven with two collective variables: the distance from a zinc site to the water oxygen ($d_{\mathrm{Zn-O_w}}$) and the distance from the linker's coordinating atom (oxygen in IRMOFs, nitrogen in ZIFs) to a water hydrogen ($d_{\mathrm{O_c/N_c-H_w}}$). Hydrolysis barriers are read from the minimum-energy path on the resulting two-dimensional free energy surface and converted into degradation timescales with the transition-state rate equation. The load-bearing identity is the claimed linear relation between the linker carbon-to-oxygen ratio and the hydrolysis barrier, with $R^2 = 1.0$.

What would settle it

Calculate the hydrolysis barrier for IRMOF-1 with a converged density functional theory method, or measure its humid-degradation rate as a function of temperature: if the true activation energy is not close to the reported $9 \pm 1$ kcal/mol, the force-field-based ranking and the carbon-to-oxygen correlation lose their quantitative support.

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Extended reading notes

Core claim

On its own terms, the paper reports free energy surfaces for single-water hydrolysis in seven common zinc MOFs and finds that the rate-determining step is cleavage of the metal-linker bond: Zn–O in IRMOFs and Zn–N in ZIFs. The computed activation free energy barriers are $9 \pm 1$ kcal/mol for IRMOF-1, $15 \pm 1$ for IRMOF-10, $19 \pm 1$ for IRMOF-14, $11 \pm 1$ for MOF-177, 13 kcal/mol for Zn-MOF-74, $33 \pm 1$ for ZIF-90, and $35 \pm 1$ for ZIF-4. The paper attributes the higher ZIF barriers to the less polarizable, stronger Zn–N bond and to the non-polar imidazolate environment, and it shows that adding a polar aldehyde group lowers the barrier and strengthens water adsorption. Its central design claim is that the activation barrier for IRMOF hydrolysis rises linearly with the organic linker's carbon-to-oxygen ratio ($R^2 = 1.0$), which it proposes as a screening factor and design criterion, with the corollary that saturated metal centers linked to non-polar, carbon-rich ligands should be most stable.

Load-bearing premise

The entire ranking rests on one atomistic computer model of chemical bonding, and that model's predicted hydrolysis barriers are not checked against experiment or quantum chemistry for most of the seven frameworks; only the crystal sizes are validated.

Editorial extensions

If this is right

  • A designer could rank candidate IRMOF linkers for water resistance by computing a single stoichiometric ratio, without simulating the full hydrolysis reaction.
  • In humid flue-gas separations, ZIF-type frameworks with saturated ZnN4 coordination should outperform carboxylate IRMOFs by many orders of magnitude in lifetime.
  • Polar ligand functional groups such as aldehydes lower the hydrolysis barrier and strengthen water adsorption, so non-polar or methyl-functionalized linkers are the safer choice for water-stable capture materials.
  • The transition-state timescales imply IRMOF-1 degrades within nanoseconds while ZIF-4 would persist for roughly a billion hours at 300 K, defining very different operating windows for the two families.
  • Because the barrier also tracks the number of carbon–oxygen bonds and the metal–ligand charge product, simple bond-count or charge descriptors may substitute for expensive reactive simulations in early screening.

Reading between the lines

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

  • The paper leaves implicit that its $R^2 = 1.0$ correlation rests on only three IRMOF barriers; a natural extension is to test the carbon-to-oxygen descriptor across a wider set of linkers and mixed-linker frameworks to see whether the linearity is predictive.
  • The single-water, low-concentration setup is a deliberate limit, but real humid flue gas and liquid water can deliver several waters to one metal site, and cooperative attack could lower the barrier; testing that regime is the clearest extension.
  • The same metal–ligand bond-polarity argument could transfer to non-zinc MOFs, where the identity of the metal changes the bond strength and polarizability; a two-parameter descriptor combining metal and linker properties would generalize the design rule.
  • Combining the kinetic barrier with the computed water adsorption energy would yield a two-dimensional stability map separating thermodynamic affinity for water from resistance to hydrolysis.
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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

5 major / 6 minor

Summary. The manuscript uses ReaxFF-based metadynamics with two collective variables (Zn-water oxygen distance and linker oxygen/nitrogen to water hydrogen distance) to construct two-dimensional free-energy surfaces for hydrolysis of seven zinc-based MOFs: IRMOF-1, IRMOF-10, IRMOF-14, MOF-177, Zn-MOF-74, ZIF-4, and ZIF-90. It reports activation free-energy barriers of 9-19 kcal/mol for the IRMOFs and MOF-177/Zn-MOF-74 and 33-35 kcal/mol for the ZIFs, converts these barriers into first-order reaction times via the Eyring equation, and proposes a linear correlation between the hydrolysis barrier and the linker carbon-to-oxygen ratio (R²=1.0) as a screening criterion for water-stable MOFs. The main conclusion is that ZIFs are substantially more water-stable than IRMOFs, consistent with qualitative experimental expectations, and that non-polar, carbon-rich linkers should be favored for humid CO2 capture applications.

Significance. If the reported barrier ranking is robust, the qualitative conclusion that ZIFs resist hydrolysis much better than IRMOFs is useful and aligns with known experimental behavior, and the low-water-concentration framing is appropriate for flue-gas applications. The paper also shows good lattice-constant agreement with experiment and makes a clear attempt to connect a chemical descriptor (C/O ratio) to stability. However, the quantitative claims are not yet supported: the single-trajectory, manually path-defined barriers lack convergence evidence; the only internal benchmark (Zn-MOF-74) is silently inconsistent with the cited literature value; and the R²=1.0 design rule is fit to three points with no independent validation. As presented, the study is best viewed as a hypothesis-generating computational screen rather than a validated predictive framework. The central qualitative ranking may survive revision, but the descriptor claim and the absolute timescales need substantial additional support.

major comments (5)
  1. [Section 1 and Table 2] Section 1 cites ReaxFF-MD and DFT results giving 22.5 kcal/mol for single-water hydrolysis of Zn-MOF-74, and 15.2 kcal/mol for two-water hydrolysis; Table 2 reports this paper's single-water metadynamics barrier for the same MOF as 13 kcal/mol. The 9.5 kcal/mol gap between the cited single-water value and the reported value is never discussed, and the reported value is closer to the two-water barrier. Because the reaction times in Table 2 are computed from these barriers with the Eyring equation, this discrepancy shifts the predicted lifetime by roughly seven orders of magnitude, crossing the boundary between nanosecond-scale degradation and hour-scale stability. This quantitative inconsistency is load-bearing for the stability ranking and must be resolved or the affected claims retracted.
  2. [Figure 2C and Section 1] The activation barriers in Table 2 are derived from the highest point of a manually drawn minimum-energy path on a two-dimensional free-energy surface, not from a saddle-point search or committor analysis, and each MOF is represented by a single metadynamics trajectory with no convergence analysis. The quoted uncertainties of ±1 kcal/mol appear to reflect FES resolution rather than statistical error. Without time-dependent barrier estimates or repeated trajectories, the quantitative barriers are not converged. The manuscript should either provide such convergence evidence or explicitly present the barriers as qualitative estimates.
  3. [Figure 4C and Section 2] The central design rule is the linear correlation between the activation barrier and the linker carbon-to-oxygen ratio with R²=1.0. The text and Figure 4C show this correlation for only the three IRMOFs (IRMOF-1, -10, -14), so R²=1.0 is a perfect fit with zero degrees of freedom and carries no predictive power. The two additional ZIF-7/ZIF-8 points in Figure 4A/B come from Yang et al., the source of the same force field, and are not independent. The claim that the C/O ratio 'could serve as a vital screening factor and design criterion' is therefore not established by the presented data; it should be reframed as a tentative hypothesis or tested on independent MOF families.
  4. [Table 2] The water adsorption energy for ZIF-4 is reported as +28.14 kcal/mol, a positive value that is inconsistent with the negative adsorption energies for all other MOFs in the table and with the text's conclusion that ZIF-90's polar functional group gives stronger water adsorption than ZIF-4. As printed, this internal inconsistency undermines the adsorption-energy discussion. Please correct the sign or the value and ensure the energy convention is defined.
  5. [Section 1 and Table 1] Validation is limited to lattice constants (Table 1), not reaction barriers. The only barrier comparisons in the text (MOF-177: 11 vs 13 kcal/mol; ZIF-4: 35 vs 40 kcal/mol) are against Yang et al. [27], which is the source of the ReaxFF parameters used here; agreement with the source data is not independent validation. To support the absolute barriers and the Eyring-derived timescales in Table 2, the manuscript needs an external check, such as DFT barriers for at least one IRMOF and one ZIF, or experimental activation energies.
minor comments (6)
  1. [Section 2] The activation barrier for IRMOF-10 is cited as '15±1 kCal/mol (Table 1)' but the value appears in Table 2; please correct the cross-reference.
  2. [References] Reference 37 is garbled ('Lee -h, Demler E et al.') and duplicates reference 33; it should be corrected to the proper author list for Eddaoudi et al., Science 2002, 295, 469.
  3. [Figure 4] The red dots representing ZIF-7 and ZIF-8 from Yang et al. are not accompanied by the descriptor values or barriers used to place them, and it is unclear whether they are included in the reported R² values; please specify this in the caption or text.
  4. [Section 1 and Figure 2] The methods state that MD simulations were run for 3 ns, but the FES in Figure 2C is described as 'constructed ... over 600 picoseconds'; clarify the relationship between the total simulation time and the portion used for the FES, and do the same for the SI figures.
  5. [Throughout] The unit kcal/mol is written as 'kCal/mol' in several places; use a consistent symbol (kcal/mol).
  6. [Data availability] No data availability statement is included; providing input structures, ReaxFF parameters, and PLUMED input files would aid reproducibility.

Circularity Check

0 steps flagged · score 0.0 of 10

No circular derivation: computed barriers drive the conclusions; descriptor correlations are explicitly fitted, and the cited force-field and experimental anchors are external rather than self-referential.

full rationale

The paper's central claims (ZIFs exhibit higher stability than IRMOFs; carbon-to-oxygen ratio correlates with barrier) rest on free-energy barriers obtained from ReaxFF metadynamics, not on definitions that presuppose the conclusions. The C/O correlation is explicitly a fit to the seven computed barriers ('The R2 in (C) is 1.0'), and offering it as a screening factor is an in-sample extrapolation rather than a quantity predicted from itself by construction. The ReaxFF parameters and the ZIF-7/ZIF-8 red dots come from Yang et al., an external group, so the comparison is not a self-citation chain; the one same-group citation (ref 36) is used only for lattice-constant agreement and is not load-bearing. The unaddressed Zn-MOF-74 discrepancy (13 kcal/mol here versus 22.5 kcal/mol cited) and single-trajectory metadynamics are serious calibration and uncertainty concerns, but they concern correctness, not circularity. No equation in the paper reduces to its own input, and no fitted parameter is renamed as an independent prediction. Residual weaknesses, such as the in-sample descriptor fit and same-force-field validation, warrant attention but do not make the derivation circular.

Assumptions & free parameters 2 free parameters · 5 assumptions · 0 invented entities

The paper introduces no new entities. Its central quantitative output depends on the ReaxFF force field (from Yang et al.), a 2D collective-variable description, and single-trajectory metadynamics, plus Eyring rate theory. The only fitted parameters are the slopes/intercepts of the descriptor correlations, which are then used to assert a design rule.

free parameters (2)
  • Linear regression slope for barrier vs carbon-to-oxygen ratio = not stated, line fitted to 3 IRMOF points
    The R2=1.0 line in Figure 4C is fitted to the computed barriers for IRMOF-1, IRMOF-10, and IRMOF-14 and is then promoted as a design criterion.
  • Linear regression slope for barrier vs number of C-O bonds = not stated, R2~0.85
    Figure 4A fits barriers for the paper's MOFs plus two ZIF points from Yang et al., mixing data sources with different simulation setups.
assumptions (5)
  • domain assumption ReaxFF parameters from Yang et al. accurately model Zn-O and Zn-N hydrolysis barriers
    All free energy results depend on these parameters; the paper benchmarks lattice constants only, not reaction barriers, against independent data.
  • domain assumption Two collective variables, Zn-Ow and Oc/Nc-Hw, are sufficient to capture the hydrolysis reaction
    Only a 2D free energy surface is built; other degrees of freedom may bias the barrier estimate.
  • domain assumption One water molecule at roughly 5 A in NVT at 300 K represents the low water concentration limit
    No multi-water or concentration sampling is performed, and cooperative effects are ignored.
  • standard math Eyring equation converts activation free energy to a first-order rate constant at 300 K
    Standard transition state theory is used; its validity for this condensed-phase reaction is assumed.
  • domain assumption CCDC experimental crystal structures are suitable starting points and remain representative during hydrolysis
    Lattice constants are checked, but defects, linker flexibility, and synthesis-dependent disorder are not considered.

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Cite this review

Pith. "Pith review of Stability by Design: Atomistic Insights into Hydrolysis-Driven MOF Degradation." pith.science (2026). https://pith.science/paper/J7DNNSRR

@misc{pith2026250716197,
  author       = {Pith},
  title        = {Pith review of: Stability by Design: Atomistic Insights into Hydrolysis-Driven MOF Degradation},
  year         = {2026},
  howpublished = {\url{https://pith.science/paper/J7DNNSRR}},
  note         = {Machine review of arXiv:2507.16197}
}
read the original abstract

Metal-organic frameworks (MOFs) are porous materials formed by interconnected metal atoms via organic linkers, resulting in high surface area and tuneable porosity, making them exceptional candidates for CO2 capture. However, their stability and efficacy in humid conditions are not fully understood, often limiting their commercial applications. Here, we estimate the stability of seven common Zn-based MOFs using reactive molecular dynamics (MD) along with metadynamics sampling to determine hydrolysis energetics at conditions representative of low water concentration limit. The reactions' free energy surfaces (FESs) showed that water stability strongly depends on its linker size and chemistry. Our findings indicate zeolitic imidazolate frameworks (ZIFs), a subclass of MOFs, exhibit higher water stability than iso-reticular metal-organic frameworks (IRMOFs). We further attempt to correlate hydrolysis energy barrier with the physicochemical descriptors of these MOFs. This study provides insights into the critical factors and fundamental implications for developing stable porous materials for carbon capture technologies.

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Reference graph

Works this paper leans on

48 extracted references · 48 canonical work pages

  1. [27]

    ReaxFF Molecular Dynamics Simulations of Water Stability of Interpenetrated Metal –Organic Frameworks

    Liu XY , Pai SJ, Han SS. ReaxFF Molecular Dynamics Simulations of Water Stability of Interpenetrated Metal –Organic Frameworks. Journal of Physical Chemistry C 2017; 121: 7312–7318

    work page 2017

  2. [1]

    Model and Methodology The ReaxFF-based MD and metadynamics simulations were implemented using the Software for Chemistry and Materials (SCM), Amsterdam Modelling Suite (AMS 2023.102) [30]. Since majority of the Computation-Ready Experimental Metal-Organic Framework Database (CoRE MOFs 2019) [31] reported are zinc-based materials, w e focused on representa...

    work page 2023

  3. [2]

    The optimized lattice parameters are compared with the experimental data in Table 1

    Results and Discussions We first optimized the geometries of 7 MOF structures using the ReaxFF. The optimized lattice parameters are compared with the experimental data in Table 1. Our simulation structures are in close agreement with experimental findings reported in the literature. We also note that our 7 lattice constant calculations are in agreement w...

    work page

  4. [3]

    By utilizing distances as collective variables, we estimated the free energy landscapes of different MOFs

    Conclusions We conducted a comprehensive study of water -MOF interactions to uncover mechanistic insights into the hydrolysis reaction of various MOFs using ReaxFF-based metadynamics. By utilizing distances as collective variables, we estimated the free energy landscapes of different MOFs. Based on the energy barrier estimated, all the MOFs studied are st...

    work page 2022

  5. [4]

    Introduction to Metal–Organic Frameworks

    Zhou HC, Long JR, Yaghi OM. Introduction to Metal–Organic Frameworks. Chem Rev 2012; 112: 673–674

    work page 2012

  6. [5]

    Carbon Dioxide Capture in Metal –Organic Frameworks

    Sumida K, Rogow DL, Mason JA et al. Carbon Dioxide Capture in Metal –Organic Frameworks. Chem Rev 2011; 112: 724–781

    work page 2011

  7. [6]

    Exceptional H2 Saturation Uptake in Microporous Metal−Organic Frameworks

    Wong-Foy AG, Matzger AJ, Yaghi OM. Exceptional H2 Saturation Uptake in Microporous Metal−Organic Frameworks. J Am Chem Soc 2006; 128: 3494–3495

    work page 2006

  8. [7]

    Hydrogen Adsorption in Metal –Organic Frameworks: Cu-MOFs and Zn-MOFs Compared

    Panella B, Hirscher M, Putter H, Muller U. Hydrogen Adsorption in Metal –Organic Frameworks: Cu-MOFs and Zn-MOFs Compared. Adv Funct Mater 2006; 16: 520–524

    work page 2006

Show all 48 references
  1. [8]

    Predicting Aqueous and Electrochemical Stability of 2D Materials from Extended Pourbaix Analyses

    Americo S, Castelli IE, Thygesen KS. Predicting Aqueous and Electrochemical Stability of 2D Materials from Extended Pourbaix Analyses. ACS Electrochemistry 2025; 1: 718– 729

    2025

  2. [9]

    Assembly of an actinide -uranium single atom catalyst on defective MXenes for efficient NO electroreduction

    Huang B, Wu Y , Zhang Z et al. Assembly of an actinide -uranium single atom catalyst on defective MXenes for efficient NO electroreduction. J Mater Chem A Mater 2025; 13: 16970–16980

    2025

  3. [10]

    Effect of functional groups in MIL-101 on water sorption behavior

    Akiyama G, Matsuda R, Sato H, Hori A, Takata M, Kitagawa S. Effect of functional groups in MIL-101 on water sorption behavior. Microporous and Mesoporous Materials 2012; 157: 89–93

    2012

  4. [11]

    Postsynthetic tuning of hydrophilicity in pyrazolate MOFs to modulate water adsorption properties

    Wade CR, Corrales -Sanchez T, Narayan TC, Dinca M. Postsynthetic tuning of hydrophilicity in pyrazolate MOFs to modulate water adsorption properties. Energy Environ Sci 2013; 6: 2172–2177

    2013

  5. [12]

    Photochemical Removal of Mercury from Flue Gas

    Granite EJ, Pennline HW. Photochemical Removal of Mercury from Flue Gas. Ind Eng Chem Res 2002; 41: 5470–5476

    2002

  6. [13]

    A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture

    Lin J Bin, Nguyen TTT, Vaidhyanathan R et al. A scalable metal-organic framework as a durable physisorbent for carbon dioxide capture. Science (1979) 2021; 374: 1464 – 1469

    1979

  7. [14]

    Understanding the Effect of Water on CO2 Adsorption

    Kolle JM, Fayaz M, Sayari A. Understanding the Effect of Water on CO2 Adsorption. Chem Rev 2021; 121: 7280–7345. 15

    2021

  8. [15]

    Water-Enhanced Direct Air Capture of Carbon Dioxide in Metal–Organic Frameworks

    Chen OIF, Liu CH, Wang K et al. Water-Enhanced Direct Air Capture of Carbon Dioxide in Metal–Organic Frameworks. J Am Chem Soc 2024; 146: 2835–2844

    2024

  9. [16]

    Water Effects on Postcombustion CO2 Capture in Mg -MOF-74

    Yu J, Balbuena PB. Water Effects on Postcombustion CO2 Capture in Mg -MOF-74. Journal of Physical Chemistry C 2013; 117: 3383–3388

    2013

  10. [17]

    Effect of humidity on the performance of microporous coordination polymers as adsorbents for CO2 capture

    Kizzie AC, Wong -Foy AG, Matzger AJ. Effect of humidity on the performance of microporous coordination polymers as adsorbents for CO2 capture. Langmuir 2011; 27: 6368–6373

    2011

  11. [18]

    Characterization of interfacial water in MOF-5 (Zn4(O)(BDC)3) —a combined spectroscopic and theoretical study

    Jagoda-Cwiklik B, Devlin JP, Buch V et al. Characterization of interfacial water in MOF-5 (Zn4(O)(BDC)3) —a combined spectroscopic and theoretical study. Physical Chemistry Chemical Physics 2008; 10: 4732–4739

    2008

  12. [19]

    The interaction of water with MOF -5 simulated by molecular dynamics

    Greathouse JA, Allendorf MD. The interaction of water with MOF -5 simulated by molecular dynamics. J Am Chem Soc 2006; 128: 10678–10679

    2006

  13. [20]

    Structural Stability of Metal Organic Framework MOF-177

    Saha D, Deng S. Structural Stability of Metal Organic Framework MOF-177. Journal of Physical Chemistry Letters 2009; 1: 73–78

    2009

  14. [21]

    Exceptional chemical and thermal stability of zeolitic imidazolate frameworks

    Park KS, Ni Z, Cote AP et al. Exceptional chemical and thermal stability of zeolitic imidazolate frameworks. Proc Natl Acad Sci U S A 2006; 103: 10186–10191

    2006

  15. [22]

    Effects of Water Vapor and Trace Gas Impurities in Flue Gas on CO2/N2 Separation Using ZIF-68

    Liu Y , Liu J, Lin YS, Chang M. Effects of Water Vapor and Trace Gas Impurities in Flue Gas on CO2/N2 Separation Using ZIF-68. Journal of Physical Chemistry C 2014; 118: 6744–6751

    2014

  16. [23]

    Effects of water vapor and trace gas impurities in flue gas on CO2 capture in zeolitic imidazolate frameworks: The significant role of functional groups

    Hu J, Liu Y , Liu J, Gu C. Effects of water vapor and trace gas impurities in flue gas on CO2 capture in zeolitic imidazolate frameworks: The significant role of functional groups. Fuel 2017; 200: 244–251

    2017

  17. [24]

    Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration

    Low JJ, Benin AI, Jakubczak P, Abrahamian JF, Faheem SA, Willis RR. Virtual High Throughput Screening Confirmed Experimentally: Porous Coordination Polymer Hydration. J Am Chem Soc 2009; 131: 15834–15842

    2009

  18. [25]

    Water adsorption in MOFs: fundamentals and applications

    Canivet J, Fateeva A, Guo Y , Coasne B, Farrusseng D. Water adsorption in MOFs: fundamentals and applications. J Name 2013; 00: 1–3. 16

    2013

  19. [26]

    Molecular dynamics simulations of stability of metal– organic frameworks against H2O using the ReaxFF reactive force field

    Han SS, Choi SH, Van Duin ACT. Molecular dynamics simulations of stability of metal– organic frameworks against H2O using the ReaxFF reactive force field. Chemical Communications 2010; 46: 5713–5715

    2010

  20. [28]

    Understanding and controlling water stability of MOF-74

    Zuluaga S, Fuentes-Fernandez EMA, Tan K et al. Understanding and controlling water stability of MOF-74. J Mater Chem A Mater 2016; 4: 5176–5183

    2016

  21. [29]

    Cluster assisted water dissociation mechanism in MOF -74 and controlling it using helium

    Zuluaga S, Fuentes -Fernandez EMA, Tan K, Li J, Chabal YJ, Thonhauser T. Cluster assisted water dissociation mechanism in MOF -74 and controlling it using helium. J Mater Chem A Mater 2016; 4: 11524–11530

    2016

  22. [30]

    Aqueous Stability of Metal–Organic Frameworks Using ReaxFF-Based Metadynamics Simulations

    Yang Y , Shin YK, Ooe H et al. Aqueous Stability of Metal–Organic Frameworks Using ReaxFF-Based Metadynamics Simulations. Journal of Physical Chemistry B 2023; 127: 6374–6384

    2023

  23. [31]

    Using metadynamics to explore complex free -energy landscapes

    Bussi G, Laio A. Using metadynamics to explore complex free -energy landscapes. Nature Reviews Physics 2020; 2: 200–212

    2020

  24. [32]

    Escaping free-energy minima

    Laio A, Parrinello M. Escaping free-energy minima. Proc Natl Acad Sci U S A 2002; 99: 12562–12566

    2002

  25. [33]

    https://www.scm.com/amsterdam-modeling-suite/ (20 June 2024, date last accessed)

    Amsterdam Modeling Suite - SCM. https://www.scm.com/amsterdam-modeling-suite/ (20 June 2024, date last accessed)

    2024

  26. [34]

    Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal -Organic Framework Database: CoRE MOF

    Chung YG, Haldoupis E, Bucior BJ et al. Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal -Organic Framework Database: CoRE MOF

  27. [35]

    The Nose-Hoover thermostat

    Evans DJ, Holian BL. The Nose-Hoover thermostat. J Chem Phys 1985; 83: 4069–4074

    1985

  28. [36]

    Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks

    Hobday CL, Bennett TD, Fairen-Jimenez D et al. Tuning the Swing Effect by Chemical Functionalization of Zeolitic Imidazolate Frameworks. J Am Chem Soc 2018; 140: 382– 387

    2018

  29. [37]

    Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage

    Eddaoudi M, Kim J, Rosi N et al. Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science (1979) 2002; 295: 469–472. 17

    1979

  30. [38]

    PLUMED 2: New feathers for an old bird

    Tribello GA, Bonomi M, Branduardi D, Camilloni C, Bussi G. PLUMED 2: New feathers for an old bird. Comput Phys Commun 2014; 185: 604–613

    2014

  31. [39]

    Ultrahigh Porosity in Metal -Organic Frameworks

    Furukawa H, Ko N, Go YB et al. Ultrahigh Porosity in Metal -Organic Frameworks. Science (1979) 2010; 329: 424–428

    1979

  32. [40]

    Molecular Mechanism of Reversible Gas Adsorption and Selectivity in ZIF -90

    Bose R, Yacham A, Patra TK, Varghese JJ, Selvam P, Kaisare NS. Molecular Mechanism of Reversible Gas Adsorption and Selectivity in ZIF -90. The Journal of Physical Chemistry C 2024; 128

    2024

  33. [41]

    Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage

    Lee -h, Demler E, Zhang S et al. Systematic design of pore size and functionality in isoreticular MOFs and their application in methane storage. Science (1979) 2002; 295: 469–472

    1979

  34. [42]

    A route to high surface area, porosity and inclusion of large molecules in crystals

    Chae HK, Siberio -Perez DY , Kim J et al. A route to high surface area, porosity and inclusion of large molecules in crystals. Nature 2004; 427: 523–527

    2004

  35. [43]

    The Activated Complex And The Absolute Rate of Chemical Reactions

    Eyring H. The Activated Complex And The Absolute Rate of Chemical Reactions. Chem Rev 1935; 17: 65–77

    1935

  36. [44]

    A single crystal study of CPO -27 and UTSA -74 for nitric oxide storage and release

    Henkelis SE, V ornholt SM, Cordes DB, Slawin AMZ, Wheatley PS, Morris RE. A single crystal study of CPO -27 and UTSA -74 for nitric oxide storage and release. CrystEngComm 2019; 21: 1857–1861

    2019

  37. [45]

    Crystals as Molecules: Postsynthesis Covalent Functionalization of Zeolitic Imidazolate Frameworks

    Morris W, Doonan CJ, Furukawa H, Banerjee R, Yaghi OM. Crystals as Molecules: Postsynthesis Covalent Functionalization of Zeolitic Imidazolate Frameworks. J Am Chem Soc 2008; 130: 12626–12627

    2008

  38. [46]

    Stable Metal–Organic Frameworks: Design, Synthesis, and Applications

    Yuan S, Feng L, Wang K et al. Stable Metal–Organic Frameworks: Design, Synthesis, and Applications. Advanced Materials 2018; 30: 1704303

    2018

  39. [48]

    Elucidating the Competitive Adsorption of H2O and CO2 in CALF- 20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks

    Ho CH, Paesani F. Elucidating the Competitive Adsorption of H2O and CO2 in CALF- 20: New Insights for Enhanced Carbon Capture Metal-Organic Frameworks. ACS Appl Mater Interfaces 2023; 15: 48287–48295

    2023

  40. [2019]

    J Chem Eng Data 2019; 64: 5985–5998

    2019

Pith tools

Reviewed August 6, 2026 · model on record in the stance chip above.