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arxiv: 2606.26833 · v1 · pith:S47OUN5Anew · submitted 2026-06-25 · 🌌 astro-ph.GA · astro-ph.EP· astro-ph.SR

Theoretical determination of the binding energies of methanol and related species onto amorphous solid water ice

Aneesa Ahmad (1) , Catherine Walsh (1) , Stefan Vogt-Geisse (1 , 2) , Gabriela Silva-Vera (2) , Felix Sainsbury-Martinez (1) ((1) University of Leeds , UK , (2) Universidad de Concepci\'on
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Pith reviewed 2026-06-26 03:50 UTC · model grok-4.3

classification 🌌 astro-ph.GA astro-ph.EPastro-ph.SR
keywords binding energiesamorphous solid watermethanolastrochemical modelsdensity functional theorygrain surface chemistrycomplex organic moleculesinterstellar ices
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The pith

Binding energies computed for methanol and related species on amorphous ice surfaces lead to higher predicted radical abundances in astrochemical models when rates use transition state theory.

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

The paper computes binding energies for methanol and its photolysis products plus related molecules on amorphous solid water clusters with a dispersion-corrected density functional theory protocol. Molecules able to form hydrogen bonds exhibit higher binding energies and broader distributions reflecting surface heterogeneity, while dispersion-dominated species show narrower ranges. Feeding these energies into an astrochemical model together with pre-exponential factors recalculated via transition state theory reveals that grain-surface reaction outcomes depend strongly on the rate method chosen and generally produces more radicals available for complex organic molecule formation when surface diffusion operates efficiently.

Core claim

A self-consistent set of binding energies for methanol, H2O, HCOOH, OH, CO, CO2, CH4, CH3, CH2OH and HCO on amorphous solid water clusters is obtained via the refined DFT protocol. Hydrogen-bonding species display high binding energies with wide distributions due to structural heterogeneity of the ice surface, whereas weakly interacting species are governed by narrower dispersion interactions. Open-shell radicals CH2OH and OH bind more strongly than HCO and CH3. When these binding energies enter an astrochemical model with transition-state-theory pre-exponential factors, the calculation of grain-surface rates proves sensitive and the model yields higher radical abundances on the ice under ef

What carries the argument

Refined dispersion-corrected DFT protocol on ASW clusters that supplies binding-energy distributions, combined with transition state theory recalculation of the pre-exponential factor for grain-surface reaction rates.

If this is right

  • Grain-surface reaction rates become sensitive to the specific method used to obtain binding energies and pre-exponential factors.
  • Higher abundances of key radicals such as CH2OH and OH appear on the ice when surface diffusion is efficient.
  • Self-consistent binding energies supply reliable theoretical benchmarks for species that lack experimental data.
  • Formation efficiencies of complex organic molecules shift when models adopt the new binding energies and rate treatment.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • The breadth of the computed binding energy distributions implies that models should average over many surface sites rather than adopt a single representative value.
  • The elevated radical abundances could accelerate certain pathways to larger organics in cold cores if surface diffusion remains efficient.
  • These binding energies may help interpret temperature-programmed desorption features observed in laboratory ice experiments or in protostellar spectra.
  • Applying the same protocol to larger or more realistic ice models could test how cluster size influences the width of the binding distributions.

Load-bearing premise

The refined DFT protocol accurately captures the binding interactions on realistic amorphous solid water surfaces.

What would settle it

An experimental measurement of the methanol binding energy distribution on amorphous solid water that lies substantially outside the range produced by the DFT calculations.

Figures

Figures reproduced from arXiv: 2606.26833 by 2), (2) Universidad de Concepci\'on, Aneesa Ahmad (1), Catherine Walsh (1), Chile), Felix Sainsbury-Martinez (1) ((1) University of Leeds, Gabriela Silva-Vera (2), Stefan Vogt-Geisse (1, UK.

Figure 1
Figure 1. Figure 1: Three clusters which are representative of the sample of clusters used in this work. similar methodology first introduced in T. Shimonishi et al. (2018) and G. Bovolenta et al. (2020). We chose a cluster size of 12 water molecules to be able to use an accurate model chemistry for energies, gradients and Hessians, while at the same time having enough binding site diversity to obtain different binding modes … view at source ↗
Figure 2
Figure 2. Figure 2: Three-workflow computational procedure used in this work for building ZPVE-corrected BE distributions. species, we employed unrestricted BLYP calculations (UBLYP/def2-SVPD; A. D. Becke 1993; D. Rappoport & F. Furche 2010; S. Grimme et al. 2010) using the same basis set and dispersion correction. We chose this level as it provides good initial geometries from the sampling round for further refinement. After… view at source ↗
Figure 3
Figure 3. Figure 3: Box plot representation of BE distributions, in￾cluding µtot (blue circle) and µsec (red circle) values reported in this work. 3. RESULTS We calculated BE distributions for thirteen species in￾cluding methanol and its related species on ASW12 clus￾ters (see [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: BE distributions and binding modes for hydrogen-bonded molecules (H2O, CH3OH, HCOOH, and H2CO).Two fits are shown in the figure: the fit to the full BE data (µtot, σtot) and a fit to the secondary binding mode (µsec, σsec), if present. Units are in K. An example of stationary point geometries of the different binding modes is shown in the inset images. The circled water molecules in the top panel identifie… view at source ↗
Figure 5
Figure 5. Figure 5: BE distributions and binding modes for molecules bound by dispersion (CO2, CO, CH4, and C2H2). Units are in K. An example of stationary point geometries of the different binding modes is shown in the inset images. weak dispersion interactions. On the other hand CO2 which has a polarized electron density towards the oxy￾gen atoms, and C2H2 with a polarizable π-bond, display stronger binding to the water clu… view at source ↗
Figure 6
Figure 6. Figure 6: BE distributions and binding modes for radical species (CH3O, CH2OH, OH, CH3, and HCO). Two fits are shown in the figure: the fit to the full BE data (µtot, σtot) and a fit to the secondary binding mode (µsec, σsec), if present. Units are in K. An example of stationary point geometries of the different binding modes is displayed in the inset images [PITH_FULL_IMAGE:figures/full_fig_p008_6.png] view at source ↗
Figure 7
Figure 7. Figure 7: Comparison of the average BEs for this work (red circles) compared to experimental values compiled in the literature (grey crosses for M. Minissale et al. 2022 and black diamonds for E. M. Penteado et al. 2017). The full BE distribution from this work is shown as violin plot for each species. See [PITH_FULL_IMAGE:figures/full_fig_p009_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: Comparison of theoretically-determined BEs from this work compared to those from the literature. The full BE distribution from this work is shown as violin plot for each species. See [PITH_FULL_IMAGE:figures/full_fig_p011_8.png] view at source ↗
Figure 9
Figure 9. Figure 9: Fractional abundances of gas-phase species as a function of time in a single-point model of a dark cloud. Shown are results for a model adopting BEs from the UMIST Database for Astrochemistry and the harmonic oscillator approximation for the characteristic frequency “UMIST”; dashed lines). Also shown are results for a model adopting the BEs computed for the species considered in this work for which the cha… view at source ↗
Figure 10
Figure 10. Figure 10: Same as [PITH_FULL_IMAGE:figures/full_fig_p018_10.png] view at source ↗
Figure 11
Figure 11. Figure 11: Complete ZPVE models for stable molecules at the WPBE-D3BJ level of theory. Note that CH4 illustrated a poor linear fit, hence this model was calculated at the TPSSH-D3BJ level of theory [PITH_FULL_IMAGE:figures/full_fig_p023_11.png] view at source ↗
Figure 12
Figure 12. Figure 12: Complete ZPVE models for radicals at the WPBE-D3BJ level of theory [PITH_FULL_IMAGE:figures/full_fig_p024_12.png] view at source ↗
Figure 13
Figure 13. Figure 13: ZPVE models for CH3OH . Left: linear model ZPVE corrected BEs vs BEs including all hessian matrices computed on all binding sites. Right: linear model for the ZPVE correction using binding sites on a single cluster [PITH_FULL_IMAGE:figures/full_fig_p025_13.png] view at source ↗
read the original abstract

The formation and survival of complex organic molecules (COMs) in cold interstellar environments depends on their interactions with icy dust grain surfaces. Methanol, a key COM detected in cold cores and protoplanetary disks, is believed to form on amorphous solid water (ASW) through surface reactions and reside there until it is desorbed into the gas phase. We present a theoretical study of the binding energies (BEs) of methanol and its photolysis-derived species on ASW clusters by means of dispersion-corrected density functional theory (DFT) using a refined protocol implemented in the Binding Energy Evaluation Platform (BEEP). Molecules capable of hydrogen bonding, such as H2O, CH3OH, HCOOH, and OH, exhibit high BEs and broad BE distributions that reflect the structural heterogeneity of the ASW surface. In contrast, weakly interacting volatiles including CO, CO2, CH4, and CH3 display narrower distributions dominated by dispersion interactions. Open-shell radicals such as CH2OH and OH bind more strongly than HCO and CH3 due to their ability to form directional hydrogen bonds. Incorporation of our BEs into an astrochemical model, in conjunction with a recalculation of the pre-exponential factor using transition state theory, demonstrates the sensitivity of model results to the method of calculation of the grain-surface reaction rates. The new approach generally predicts a higher abundance of radicals on the ice that are key reactants for the formation of COMs when surface diffusion is assumed to be efficient. These findings emphasize the importance of incorporating BEs that have been determined in a self-consistent manner into astrochemical models, and provide reliable theoretical benchmarks for species with limited experimental data.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

2 major / 2 minor

Summary. The paper computes binding energies (BEs) of methanol, its photolysis products, and related species on amorphous solid water (ASW) clusters using dispersion-corrected DFT implemented in the BEEP platform. It reports broad BE distributions for H-bonding species (H2O, CH3OH, HCOOH, OH) versus narrower dispersion-dominated distributions for volatiles (CO, CO2, CH4, CH3), with open-shell radicals CH2OH and OH binding more strongly than HCO and CH3. These BEs, combined with transition-state-theory pre-exponential factors, are inserted into an astrochemical model; the resulting grain-surface rates yield higher abundances of key radicals when surface diffusion is efficient, underscoring the sensitivity of COM-formation predictions to the choice of BE and rate methodology.

Significance. If the DFT protocol yields physically accurate BEs, the work supplies self-consistent theoretical benchmarks for species with sparse experimental data and quantifies how BE choice propagates into radical abundances that control COM formation. The explicit demonstration of model sensitivity to both BEs and TST prefactors is a concrete, falsifiable contribution to grain-surface astrochemistry.

major comments (2)
  1. [Abstract / Methods] Abstract and Methods: the central claim that the new BEs plus TST prefactors produce higher radical abundances (and therefore altered COM formation) is load-bearing on the accuracy of the DFT BEs for open-shell species (CH2OH, OH). No benchmarks against TPD experiments, CCSD(T) cluster calculations, or periodic-slab results are reported, nor are error bars or cluster-size convergence tests provided; systematic DFT errors in H-bond/dispersion balance could shift the BE distributions enough to change which species remain mobile or retained.
  2. [Results / Astrochemical model] Results / Astrochemical model section: the model outcome is stated to be sensitive to the method of rate calculation, yet no quantitative sensitivity analysis (e.g., Monte-Carlo sampling of the reported BE distributions or comparison runs with literature BEs) is shown to demonstrate that the reported increase in radical abundance exceeds the uncertainty arising from the BE spread itself.
minor comments (2)
  1. Notation for binding-energy distributions (mean, width, skewness) should be defined explicitly when first introduced and used consistently in figures and tables.
  2. Figure captions should state the number of ASW cluster configurations sampled and the precise functional/basis-set combination employed in BEEP.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for their thoughtful and constructive report. The comments correctly identify areas where additional justification and analysis would strengthen the manuscript. We respond to each major comment below and indicate the revisions we will make.

read point-by-point responses

  1. Referee: [Abstract / Methods] Abstract and Methods: the central claim that the new BEs plus TST prefactors produce higher radical abundances (and therefore altered COM formation) is load-bearing on the accuracy of the DFT BEs for open-shell species (CH2OH, OH). No benchmarks against TPD experiments, CCSD(T) cluster calculations, or periodic-slab results are reported, nor are error bars or cluster-size convergence tests provided; systematic DFT errors in H-bond/dispersion balance could shift the BE distributions enough to change which species remain mobile or retained.

    Authors: We acknowledge that the current manuscript does not contain direct benchmarks of the DFT BEs against TPD data, CCSD(T) calculations, or periodic-slab results, nor does it report explicit error bars or full cluster-size convergence tests for the open-shell species. The BEEP protocol was chosen for internal consistency across the full set of species, but we agree this leaves the absolute accuracy open to the systematic errors noted. In the revised manuscript we will add (i) a dedicated paragraph on the expected accuracy of the chosen dispersion-corrected functional for H-bonding and radical species, drawing on existing literature benchmarks for closed-shell analogues, (ii) cluster-size convergence data for at least two representative open-shell radicals, and (iii) a qualitative discussion of how a ±20 % shift in the BE distributions would affect the mobility conclusions. New high-level CCSD(T) or periodic calculations are outside the scope of the present study and will be noted as desirable future work. revision: partial

  2. Referee: [Results / Astrochemical model] Results / Astrochemical model section: the model outcome is stated to be sensitive to the method of rate calculation, yet no quantitative sensitivity analysis (e.g., Monte-Carlo sampling of the reported BE distributions or comparison runs with literature BEs) is shown to demonstrate that the reported increase in radical abundance exceeds the uncertainty arising from the BE spread itself.

    Authors: We agree that a quantitative demonstration is needed to show the reported abundance increase is robust against the width of the BE distributions themselves. In the revised version we will add a new subsection (or appendix) that performs (a) Monte-Carlo sampling of the BE distributions reported in the paper and (b) direct comparison runs using a standard literature BE set. These additional calculations will quantify whether the higher radical abundances persist outside the uncertainty envelope set by the BE spread. revision: yes

Circularity Check

0 steps flagged

No significant circularity: BEs from independent DFT; model results are downstream predictions

full rationale

The paper's derivation begins with binding energies computed via dispersion-corrected DFT using a refined BEEP protocol on ASW clusters. These BEs (and TST-derived pre-factors) serve as inputs to an astrochemical model that then predicts radical abundances. No step reduces the BEs or central claims to model outputs by construction, fitted parameters renamed as predictions, or load-bearing self-citations. The chain is self-contained: computational method produces inputs, model produces independent downstream results. No quotes exhibit self-definitional, fitted-input, or uniqueness-imported circularity.

Axiom & Free-Parameter Ledger

0 free parameters · 1 axioms · 0 invented entities

Based on abstract only; no specific free parameters or invented entities mentioned. The main assumption is the accuracy of the computational method.

axioms (1)
  • domain assumption Dispersion-corrected DFT provides reliable binding energies for molecules on ASW ice surfaces
    Invoked as the basis for all calculations in the abstract.

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Works this paper leans on

119 extracted references · 97 canonical work pages · 26 internal anchors

  1. [1]

    The effects of snowlines on C/O in planetary atmospheres

    The Effects of Snowlines on C/O in Planetary Atmospheres. , keywords =. doi:10.1088/2041-8205/743/1/L16 , archivePrefix =. 1110.5567 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1088/2041-8205/743/1/l16 2041

  2. [2]

    Imaging of the CO Snow Line in a Solar Nebula Analog

    Imaging of the CO Snow Line in a Solar Nebula Analog. Science , keywords =. doi:10.1126/science.1239560 , archivePrefix =. 1307.7439 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1126/science.1239560

  3. [3]

    Minimum Core Masses for Giant Planet Formation With Realistic Equations of State and Opacities

    Minimum Core Masses for Giant Planet Formation with Realistic Equations of State and Opacities. , keywords =. doi:10.1088/0004-637X/800/2/82 , archivePrefix =. 1412.5185 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1088/0004-637x/800/2/82

  4. [4]

    , keywords =

    An old disk still capable of forming a planetary system. , keywords =. doi:10.1038/nature11805 , archivePrefix =. 1303.1107 , primaryClass =

    work page doi:10.1038/nature11805

  5. [5]

    Reactive Desorption and Radiative Association as Possible Drivers of Complex Molecule Formation in the Cold Interstellar Medium

    Reactive Desorption and Radiative Association as Possible Drivers of Complex Molecule Formation in the Cold Interstellar Medium. , keywords =. 2013 , month =. doi:10.1088/0004-637X/769/1/34 , archivePrefix =. 1303.7266 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1088/0004-637x/769/1/34 2013

  6. [6]

    and Bergin, Edwin A

    van Dishoeck, Ewine F. and Bergin, Edwin A. , title =. ExoFrontiers , publisher =. 2021 , series =. doi:10.1088/2514-3433/abfa8fch14 , isbn =

    work page doi:10.1088/2514-3433/abfa8fch14 2021

  7. [7]

    , keywords =

    Astrochemistry and compositions of planetary systems. , keywords =. doi:10.1016/j.physrep.2020.09.004 , archivePrefix =. 2010.03529 , primaryClass =

    work page doi:10.1016/j.physrep.2020.09.004 2020

  8. [8]

    , year = 2009, month = sep, volume =

    Eric Herbst and Ewine F. van Dishoeck , title =. Annual Review of Astronomy and Astrophysics , year =. doi:10.1146/annurev-astro-082708-101654 , url =

    work page doi:10.1146/annurev-astro-082708-101654

  9. [9]

    , keywords =

    Astrochemistry During the Formation of Stars. , keywords =. doi:10.1146/annurev-astro-032620-021927 , archivePrefix =. 2006.07071 , primaryClass =

    work page doi:10.1146/annurev-astro-032620-021927 2006

  10. [10]

    and Kumar, M

    Tafalla, M. and Kumar, M. S. N. and Bachiller, R. , year=. Star formation in the vicinity of the IC 348 cluster , volume=. Astronomy & Astrophysics , publisher=. doi:10.1051/0004-6361:20065505 , number=

    work page doi:10.1051/0004-6361:20065505

  11. [11]

    , keywords =

    Models of Gas-Grain Chemistry in Dense Interstellar Clouds with Complex Organic Molecules. , keywords =. doi:10.1086/191713 , adsurl =

    work page doi:10.1086/191713

  12. [12]

    Öberg, Karin I. , year=. Photochemistry and Astrochemistry: Photochemical Pathways to Interstellar Complex Organic Molecules , volume=. Chemical Reviews , publisher=. doi:10.1021/acs.chemrev.5b00694 , number=

    work page doi:10.1021/acs.chemrev.5b00694

  13. [13]

    Complex Chemistry in Star-Forming Regions: An Expanded Gas-Grain Warm-up Chemical Model

    Complex Chemistry in Star-forming Regions: An Expanded Gas-Grain Warm-up Chemical Model. , keywords =. doi:10.1086/588035 , archivePrefix =. 0803.1214 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1086/588035

  14. [14]

    , keywords =

    Mechanistical Studies on the Irradiation of Methanol in Extraterrestrial Ices. , keywords =. doi:10.1086/511296 , adsurl =

    work page doi:10.1086/511296

  15. [15]

    Formation rates of complex organics in UV irradiated CH\_3OH-rich ices. I. Experiments. , keywords =. doi:10.1051/0004-6361/200912559 , archivePrefix =. 0908.1169 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1051/0004-6361/200912559

  16. [16]

    and Fedoseev, G

    Chuang, K.-J. and Fedoseev, G. and Ioppolo, S. and van Dishoeck, E.F. and Linnartz, H. , year=. H-atom addition and abstraction reactions in mixed CO, H2CO and CH3OH ices – an extended view on complex organic molecule formation , volume=. Monthly Notices of the Royal Astronomical Society , publisher=. doi:10.1093/mnras/stv2288 , number=

    work page doi:10.1093/mnras/stv2288

  17. [17]

    and Öberg, Karin I

    Walsh, Catherine and Loomis, Ryan A. and Öberg, Karin I. and Kama, Mihkel and van ’t Hoff, Merel L. R. and Millar, Tom J. and Aikawa, Yuri and Herbst, Eric and Widicus Weaver, Susanna L. and Nomura, Hideko , year=. FIRST DETECTION OF GAS-PHASE METHANOL IN A PROTOPLANETARY DISK , volume=. The Astrophysical Journal Letters , publisher=. doi:10.3847/2041-820...

    work page doi:10.3847/2041-8205/823/1/l10 2041

  18. [18]

    , keywords =

    Soft X-Ray Irradiation of Methanol Ice: Formation of Products as a Function of Photon Energy. , keywords =. doi:10.1088/0004-637X/778/2/162 , adsurl =

    work page doi:10.1088/0004-637x/778/2/162

  19. [19]

    Collings, M. P. and Anderson, M. A. and Chen, R. and Dever, J. W. and Viti, S. and Williams, D. A. and McCoustra, M. R. S. , title =. Monthly Notices of the Royal Astronomical Society , volume =. 2004 , doi =

    2004

  20. [20]

    and Collings, Mark P

    Fraser, Helen J. and Collings, Mark P. and McCoustra, Martin R. S. and Williams, David A. , title =. Monthly Notices of the Royal Astronomical Society , volume =. 2001 , doi =

    2001

  21. [21]

    Garrod, R. T. and Herbst, E. , title =. Astronomy & Astrophysics , volume =. 2006 , doi =

    2006

  22. [22]

    Interactions of adsorbed CO$_2$ on water ice at low temperatures

    Interactions of adsorbed CO2 on water ice at low temperatures. Physical Chemistry Chemical Physics (Incorporating Faraday Transactions) , keywords =. doi:10.1039/C4CP01622J , archivePrefix =. 1406.6161 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1039/c4cp01622j

  23. [23]

    Adsorption energies of carbon, nitrogen, and oxygen atoms on the low-temperature amorphous water ice: A systematic estimation from quantum chemistry calculations

    Adsorption Energies of Carbon, Nitrogen, and Oxygen Atoms on the Low-temperature Amorphous Water Ice: A Systematic Estimation from Quantum Chemistry Calculations. , keywords =. doi:10.3847/1538-4357/aaaa6a , archivePrefix =. 1801.08716 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.3847/1538-4357/aaaa6a

  24. [24]

    Density-functional exchange-energy approximation with correct asymptotic behavior , author =. Phys. Rev. A , volume =. 1988 , month =. doi:10.1103/PhysRevA.38.3098 , url =

    work page doi:10.1103/physreva.38.3098 1988

  25. [25]

    Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density , author =. Phys. Rev. B , volume =. 1988 , month =. doi:10.1103/PhysRevB.37.785 , url =

    work page doi:10.1103/physrevb.37.785 1988

  26. [26]

    Chemical Physics Letters , year = 1989, month = may, volume =

    Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr. Chemical Physics Letters , year = 1989, month = may, volume =. doi:10.1016/0009-2614(89)87234-3 , adsurl =

    work page doi:10.1016/0009-2614(89)87234-3 1989

  27. [27]

    Physical Chemistry Chemical Physics (Incorporating Faraday Transactions) , year = 2005, month = jan, volume =

    Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. Physical Chemistry Chemical Physics (Incorporating Faraday Transactions) , year = 2005, month = jan, volume =. doi:10.1039/B508541A , adsurl =

    work page doi:10.1039/b508541a 2005

  28. [28]

    and Vogt-Geisse, Stefan and Bovino, Stefano and Grassi, Tommaso , year=

    Bovolenta, Giulia M. and Vogt-Geisse, Stefan and Bovino, Stefano and Grassi, Tommaso , year=. Binding Energy Evaluation Platform: A Database of Quantum Chemical Binding Energy Distributions for the Astrochemical Community , volume=. The Astrophysical Journal Supplement Series , publisher=. doi:10.3847/1538-4365/ac7f31 , number=

    work page doi:10.3847/1538-4365/ac7f31

  29. [29]

    Theoretical Chemistry Accounts , volume =

    Doron Rappoport and Filipp Furche , title =. Theoretical Chemistry Accounts , volume =. 2010 , doi =

    2010

  30. [30]

    Physical Chemistry Chemical Physics , volume =

    Arnim Hellweg and Doron Rappoport , title =. Physical Chemistry Chemical Physics , volume =. 2015 , doi =

    2015

  31. [31]

    The Journal of Chemical Physics , volume =

    A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. The Journal of Chemical Physics , volume =. 2010 , doi =

    2010

  32. [32]

    Density-functional thermochemistry. III. The role of exact exchange. , year = 1993, month = apr, volume =. doi:10.1063/1.464913 , adsurl =

    work page doi:10.1063/1.464913 1993

  33. [33]

    Truhlar , title =

    Yan Zhao and Donald G. Truhlar , title =. The Journal of Physical Chemistry A , year =

  34. [34]

    Physical Chemistry Chemical Physics , year =

    Florian Weigend and Reinhart Ahlrichs , title =. Physical Chemistry Chemical Physics , year =

  35. [35]

    Some procedures with reduced errors

    The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Molecular Physics , year = 1970, month = jan, volume =. doi:10.1080/00268977000101561 , adsurl =

    work page doi:10.1080/00268977000101561 1970

  36. [36]

    Perdew and Kieron Burke and Matthias Ernzerhof , title =

    John P. Perdew and Kieron Burke and Matthias Ernzerhof , title =. Physical Review Letters , year =

  37. [37]

    The Journal of Chemical Physics , volume =

    Mardirossian, Narbe and Head-Gordon, Martin , title =. The Journal of Chemical Physics , volume =. 2016 , month =. doi:10.1063/1.4952647 , url =

    work page doi:10.1063/1.4952647 2016

  38. [38]

    Truhlar , title =

    Yan Zhao and Donald G. Truhlar , title =. Theoretical Chemistry Accounts , year =

  39. [39]

    and van Mourik, Tanja and Dunning, Thom H

    Wilson, Paul J. and van Mourik, Tanja and Dunning, Thom H. , title =. J. Mol. Struct.: THEOCHEM , volume =. 2001 , doi =

    2001

  40. [40]

    Journal of Computational Chemistry , volume =

    Grimme, Stefan and Ehrlich, Stephan and Goerigk, Lars , title =. Journal of Computational Chemistry , volume =. 2011 , doi =

    2011

  41. [41]

    The Journal of Chemical Physics , year =

    Mardirossian, Narbe and Head-Gordon, Martin , title =. The Journal of Chemical Physics , year =

  42. [42]

    and Scuseria, Gustavo E

    Staroverov, Victor N. and Scuseria, Gustavo E. and Tao, Jianmin and Perdew, John P. , title =. The Journal of Chemical Physics , year =

  43. [43]

    , keywords =

    Binding Energies of Interstellar Molecules on Crystalline and Amorphous Models of Water Ice by Ab Initio Calculations. , keywords =. doi:10.3847/1538-4357/abb953 , archivePrefix =. 2009.09763 , primaryClass =

    work page doi:10.3847/1538-4357/abb953 2009

  44. [44]

    , keywords =

    Assessing realistic binding energies of some essential interstellar radicals with amorphous solid water: A fully quantum chemical approach. , keywords =. doi:10.1051/0004-6361/202451642 , archivePrefix =. 2408.14660 , primaryClass =

    work page doi:10.1051/0004-6361/202451642

  45. [45]

    and Loison, J

    Das, Ankan and Sil, Milan and Gorai, Prasanta and Chakrabarti, Sandip K. and Loison, J. C. , year=. An Approach to Estimate the Binding Energy of Interstellar Species , volume=. The Astrophysical Journal Supplement Series , publisher=. doi:10.3847/1538-4365/aac886 , number=

    work page doi:10.3847/1538-4365/aac886

  46. [46]

    Molecular Physics , keywords =

    Quantum chemical exploration of the binding motifs and binding energies of neutral molecules, radicals and ions with small water clusters: characterisation and astrochemical implications. Molecular Physics , keywords =. doi:10.1080/00268976.2023.2252100 , adsurl =

    work page doi:10.1080/00268976.2023.2252100 2023

  47. [47]

    Three-dimensional off-lattice Monte Carlo kinetics simulations of interstellar grain chemistry and ice structure

    Three-dimensional, Off-lattice Monte Carlo Kinetics Simulations of Interstellar Grain Chemistry and Ice Structure. , keywords =. doi:10.1088/0004-637X/778/2/158 , archivePrefix =. 1310.2512 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1088/0004-637x/778/2/158

  48. [48]

    , year = 2025, month = may, volume =

    Gaseous methanol in cold environments: is thermal desorption from low binding energy sites the explanation?. , year = 2025, month = may, volume =. doi:10.1093/mnras/staf476 , adsurl =

    work page doi:10.1093/mnras/staf476 2025

  49. [49]

    Astronomy and Astrophysics , year = 2013, volume = 550, pages =

    The UMIST Database for Astrochemistry 2012. Astronomy and Astrophysics , year = 2013, volume = 550, pages =. doi:10.1051/0004-6361/201220465 , adsurl =

    work page doi:10.1051/0004-6361/201220465 2012

  50. [50]

    Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , author=

    On the Correlation Problem in Atomic and Molecular Systems. Calculation of Wavefunction Components in Ursell-Type Expansion Using Quantum-Field Theoretical Methods , author=. Journal of Chemical Physics , year=

  51. [51]

    Note on an Approximation Treatment for Many-Electron Systems , author =. Phys. Rev. , volume =. 1934 , month =. doi:10.1103/PhysRev.46.618 , url =

    work page doi:10.1103/physrev.46.618 1934

  52. [52]

    Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions , author=. Journal of Chemical Physics , year=

  53. [53]

    Michoulier, Eric and Toubin, Céline and Simon, Aude and Mascetti, Joëlle and Aupetit, Christian and Noble, Jennifer A. , year=. Perturbation of the Surface of Amorphous Solid Water by the Adsorption of Polycyclic Aromatic Hydrocarbons , volume=. The Journal of Physical Chemistry C , publisher=. doi:10.1021/acs.jpcc.9b09499 , number=

    work page doi:10.1021/acs.jpcc.9b09499

  54. [54]

    P. N. Perera and K. R. Fega and C. Lawrence and E. J. Sundstrom and J. Tomlinson-Phillips and Dor Ben-Amotz and Michael D. Fayer , journal =. Observation of Water Dangling OH Bonds around Dissolved Nonpolar Groups , urldate =

  55. [55]

    Ultrafast Reorientation of Dangling OH Groups at the Air-Water Interface Using Femtosecond Vibrational Spectroscopy , author =. Phys. Rev. Lett. , volume =. 2011 , month =. doi:10.1103/PhysRevLett.107.116102 , url =

    work page doi:10.1103/physrevlett.107.116102 2011

  56. [56]

    , title =

    Henkelman, Graeme and Feibelman, Peter J. , title =. The Journal of Chemical Physics , volume =. 2016 , month =. doi:10.1063/1.4940921 , url =

    work page doi:10.1063/1.4940921 2016

  57. [57]

    and Plesset, M

    Møller, C. and Plesset, M. S. , title =. Phys. Rev. , volume =. 1934 , doi =

    1934

  58. [58]

    Sensitivity analysis of grain surface chemistry to binding energies of ice species

    Sensitivity Analysis of Grain Surface Chemistry to Binding Energies of Ice Species. , keywords =. doi:10.3847/1538-4357/aa78f9 , archivePrefix =. 1708.01450 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.3847/1538-4357/aa78f9

  59. [59]

    Binding energies: new values and impact on the efficiency of chemical desorption

    Binding energies: New values and impact on the efficiency of chemical desorption. Molecular Astrophysics , keywords =. doi:10.1016/j.molap.2017.01.002 , archivePrefix =. 1701.06492 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1016/j.molap.2017.01.002 2017

  60. [60]

    Noble, J. A. and Congiu, E. and Dulieu, F. and Fraser, H. J. , year=. Thermal desorption characteristics of CO, O2 and CO2 on non-porous water, crystalline water and silicate surfaces at submonolayer and multilayer coverages: Desorption from H2O(np), H2O(c) and SiOx , ISSN=. doi:10.1111/j.1365-2966.2011.20351.x , journal=

    work page doi:10.1111/j.1365-2966.2011.20351.x 2011

  61. [61]

    Thermal desorption of formamide and methylamine from graphite and amorphous water ice surfaces

    Thermal desorption of formamide and methylamine from graphite and amorphous water ice surfaces. , keywords =. doi:10.1051/0004-6361/201731006 , archivePrefix =. 1801.08897 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1051/0004-6361/201731006

  62. [62]

    The Journal of Physical Chemistry C , year =

    Desorption Kinetics of Ar, Kr, Xe, N2, O2, CO, Methane, Ethane, and Propane from Graphene and Amorphous Solid Water Surfaces , author =. The Journal of Physical Chemistry C , year =

  63. [63]

    , keywords =

    The desorption of H _ 2 CO from interstellar grains analogues. , keywords =. doi:10.1051/0004-6361/201219437 , adsurl =

    work page doi:10.1051/0004-6361/201219437

  64. [64]

    Desorption Kinetics and Binding Energies of Small Hydrocarbons

    Desorption Kinetics and Binding Energies of Small Hydrocarbons. , keywords =. doi:10.3847/1538-4357/ab0e7b , archivePrefix =. 1903.09720 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.3847/1538-4357/ab0e7b 1903

  65. [65]

    Photodesorption of water ice: a molecular dynamics study

    Photodesorption of water ice. A molecular dynamics study. , keywords =. doi:10.1051/0004-6361:200810374 , archivePrefix =. 0810.1916 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1051/0004-6361:200810374 1916

  66. [66]

    Astrobiology , keywords =

    JIRAM, the Image Spectrometer in the Near Infrared on Board the Juno Mission to Jupiter. Astrobiology , keywords =. doi:10.1089/ast.2007.0167 , adsurl =

    work page doi:10.1089/ast.2007.0167 2007

  67. [67]

    , year = 2011, month = sep, volume =

    Comets as Building Blocks. , year = 2011, month = sep, volume =. doi:10.1146/annurev-astro-081710-102506 , adsurl =

    work page doi:10.1146/annurev-astro-081710-102506 2011

  68. [68]

    Chemo-dynamical deuterium fractionation in the early solar nebula: The origin of water on Earth and in asteroids and comets

    Chemodynamical Deuterium Fractionation in the Early Solar Nebula: The Origin of Water on Earth and in Asteroids and Comets. , keywords =. doi:10.1088/0004-637X/784/1/39 , archivePrefix =. 1401.6035 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1088/0004-637x/784/1/39

  69. [69]

    Knopf and Markus Ammann , title =

    Daniel A. Knopf and Markus Ammann , title =. Atmospheric Chemistry and Physics , volume =. 2021 , doi =

    2021

  70. [70]

    Noble, J. A. and Diana, S. and Dulieu, F. , title =. Monthly Notices of the Royal Astronomical Society , volume =. 2015 , month =. doi:10.1093/mnras/stv2157 , url =

    work page doi:10.1093/mnras/stv2157 2015

  71. [71]

    , keywords =

    Efficient Formation of Formaldehyde and Methanol by the Addition of Hydrogen Atoms to CO in H _ 2 O-CO Ice at 10 K. , keywords =. doi:10.1086/341412 , adsurl =

    work page doi:10.1086/341412

  72. [72]

    , keywords =

    Combined quantum chemical and modeling study of CO hydrogenation on water ice. , keywords =. doi:10.1051/0004-6361/201424046 , adsurl =

    work page doi:10.1051/0004-6361/201424046

  73. [73]

    Nature Astronomy , keywords =

    An inherited complex organic molecule reservoir in a warm planet-hosting disk. Nature Astronomy , keywords =. doi:10.1038/s41550-021-01352-w , archivePrefix =. 2104.08348 , primaryClass =

    work page doi:10.1038/s41550-021-01352-w

  74. [74]

    and Enrique-Romero, J

    Molpeceres, G. and Enrique-Romero, J. and Aikawa, Y. , year=. Cracking the puzzle of CO2 formation on interstellar ices: Quantum chemical and kinetic study of the CO + OH → CO2 + H reaction , volume=. doi:10.1051/0004-6361/202347097 , journal=

    work page doi:10.1051/0004-6361/202347097

  75. [75]

    2020 , eprint=

    High level ab initio binding energy distribution of molecules on interstellar ices: Hydrogen fluoride , author=. 2020 , eprint=

    2020

  76. [76]

    Observations of the Icy Universe

    Observations of the icy universe. , keywords =. doi:10.1146/annurev-astro-082214-122348 , archivePrefix =. 1501.05317 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1146/annurev-astro-082214-122348

  77. [77]

    Linnartz and S

    H. Linnartz and S. Ioppolo and G. Fedoseev , title =. International Reviews in Physical Chemistry , volume =. 2015 , publisher =. doi:10.1080/0144235X.2015.1046679 , URL =

    work page doi:10.1080/0144235x.2015.1046679 2015

  78. [78]

    Experimental evidence for water formation on interstellar dust grains by hydrogen and oxygen atoms

    Experimental evidence for water formation on interstellar dust grains by hydrogen and oxygen atoms. , keywords =. doi:10.1051/0004-6361/200912079 , archivePrefix =. 0903.3120 , primaryClass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1051/0004-6361/200912079

  79. [79]

    , keywords =

    Gas-Grain Processes for the Formation of CH _ 4 and H _ 2 O: Reactions of H Atoms with C, O, and CO in the Solid Phase at 12 K. , keywords =. doi:10.1086/305572 , adsurl =

    work page doi:10.1086/305572

  80. [80]

    Chemical Physics Letters , keywords =

    Formation of formaldehyde and methanol from the reactions of H atoms with solid CO at 10-20 K. Chemical Physics Letters , keywords =. doi:10.1016/0009-2614(94)01066-8 , adsurl =

    work page doi:10.1016/0009-2614(94)01066-8

Showing first 80 references.