pith. sign in

arxiv: 2606.20265 · v1 · pith:ZVOM7U4Gnew · submitted 2026-06-18 · 🌌 astro-ph.GA · astro-ph.IM

UCLCHEM 4.0: An open source gas-grain astrochemistry simulation framework

Gijs Vermari\"en , Serena Viti , Tobias M. Dijkhuis , Le Ngoc Tram , Marcus Keil , Katarzyna M. Dutkowska , Felix D. Priestley This is my paper

Pith reviewed 2026-06-26 16:41 UTC · model grok-4.3

classification 🌌 astro-ph.GA astro-ph.IM
keywords UCLCHEMastrochemistrygas-grain chemistrychemical reaction networksinterstellar mediumsimulation frameworkopen sourceprotostellar cores
0
0 comments X

The pith

UCLCHEM 4.0 supplies an open-source framework that solves time-dependent gas-grain chemical networks across interstellar scales from galaxies to disks.

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

The paper presents UCLCHEM 4.0 as a modeling tool for astrochemistry in the interstellar medium. It runs a core solver that advances chemical reaction networks in time while treating both gas-phase reactions and surface reactions on ice grains together with their exchanges. Physical conditions are handled through built-in parametrizations of cloud collapse, protostellar cores, and shocks, plus support for arbitrary user inputs. This structure lets users compute how molecules form and are destroyed under conditions observed by telescopes. A reader would care because the framework directly connects physical evolution to observable molecular abundances.

Core claim

UCLCHEM is a comprehensive astrochemical modeling framework that can model the interstellar medium ranging from extra-galactic to protoplanetary disks scales. The framework consists of a core routine that solves chemical reaction networks as a function of time. The chemistry includes a description of gas and ice grain chemistry and the interactions between the two. The physical modeling includes parametrizations for modelling cloud collapse, protostellar cores and shocks as well as the ability to provide user defined inputs. This manuscript provides an overview of the physics and chemistry included in UCLCHEM, as well as the inner workings of the solver routine and the programming interface.

What carries the argument

The core routine that solves chemical reaction networks as a function of time, including gas and ice grain chemistry and the interactions between the two.

If this is right

  • Simulations can be performed from extra-galactic scales down to protoplanetary disks using the same chemical solver.
  • User-defined physical inputs allow modeling of arbitrary density, temperature, and velocity histories.
  • Gas-grain interactions are treated self-consistently so ice mantles and gas-phase abundances evolve together.
  • The open-source code exposes the solver routine and programming interface for community inspection and modification.

Where Pith is reading between the lines

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

  • The framework could be coupled to hydrodynamic codes to test chemistry under more dynamic flows than the supplied parametrizations allow.
  • Direct comparison of UCLCHEM output with laboratory surface-reaction rates would test whether the grain chemistry module reproduces experimental results.
  • The same network could be used to generate synthetic spectra for planning observations with facilities that resolve different spatial scales.

Load-bearing premise

The parametrizations supplied for cloud collapse, protostellar cores, and shocks are assumed to be adequate representations of the physical conditions that control chemistry in real astrophysical environments.

What would settle it

A comparison of model output with measured molecular column densities in a protostellar core whose density and temperature profiles are independently constrained would falsify the claim if the abundances disagree by more than the combined uncertainties.

Figures

Figures reproduced from arXiv: 2606.20265 by Felix D. Priestley, Gijs Vermari\"en, Katarzyna M. Dutkowska, Le Ngoc Tram, Marcus Keil, Serena Viti, Tobias M. Dijkhuis.

Figure 1
Figure 1. Figure 1: An example of the evolution of chemical species with UCLCHEM. As the system of differential equations is solved over time, molecules are formed, whilst others are destroyed. reactions of species: d𝑛𝑖(𝑡) d𝑡 = ± ∑︁ 𝑗 𝑘 𝑗𝑛𝑗1 𝑛𝑗2 ± ∑︁ 𝑗 𝑘 𝑗𝑛𝑗 , (1) with the positive terms being production and the negative ones be￾ing destruction of bi- and uni-molecular reactions respectively. If we then use a numerical differ… view at source ↗
Figure 2
Figure 2. Figure 2: A comparison of the chemistry with the UMIST and KIDA gas phase reaction databases, for an isothermal cloud at constant density on the top row, a collapse model as stage 1 on the middle row and a protostellar model as stage 2 on the bottom row. are then described by the Arrhenius-Kooij equation: 𝑘 = 𝛼  𝑇gas 300 K  𝛽 e −𝛾/𝑇gas , (2) where 𝛼, 𝛽 and 𝛾 are parameters that can be found in aforementioned react… view at source ↗
Figure 4
Figure 4. Figure 4: The formation of the ice in monolayers at 𝑇 = 10 K and 𝑛H = 104 cm−3 . The number of monolayers at the time 𝑡 = 2 × 106 years is highlighted in the parentheses in the legend. 2.2 Astrochemistry on the grains One of the main features of UCLCHEM is treating chemistry in both the gas and ice phase. At the start of a new model, species are initialized in the gas phase, so the ice abundances are zero (unless cu… view at source ↗
Figure 3
Figure 3. Figure 3: A comparison between a model with and without Grain Assisted Recombination (GAR). The model was run for normal and high 𝜁 with model parameters 𝑛H,nuclei = 104 cm−3 , 𝑇 = 10 K and 𝐴V = 12. and the rate constant 𝑘 is parametrized as 𝑘 (𝑇gas, 𝜓) = 0.6 × 10−14𝐶0 1 + 𝐶1𝜓𝐶2  1 + 𝐶3𝑇 𝐶4 gas𝜓 −𝐶5−𝐶5 ln 𝑇𝑔𝑎𝑠  , (8) with the coefficients 𝐶1−𝐶6 listed in Section A. The factor of 0.6 was adopted by Gong et al. (201… view at source ↗
Figure 5
Figure 5. Figure 5: The formation of ice species from [PITH_FULL_IMAGE:figures/full_fig_p006_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: Illustration of the different physical parametrizations available in UCLCHEM. The upper plot shows the time evolution of the density in the different stage 1 collapse models. The bottom plot shows the corresponding temperature and density profiles of the stage 2 models. cores to within 10%. Four collapse models are available: the one￾dimensional hydrodynamic collapse of a Bonnor-Ebert sphere with a moderat… view at source ↗
Figure 8
Figure 8. Figure 8: The different timescales of the zero-dimensional protostellar models with a maximum temperature of 𝑇 = 300 K. a) Shows the temperatures increasing over time with the different parametrizations and b) shows the gas and ice fractional abundances of methanol as the protostellar model evolves. stage, after which the gas is considered to have entered the post￾shock regime. Once this stage is reached, the gas an… view at source ↗
Figure 9
Figure 9. Figure 9: Density and temperature profiles of a one-dimensional collapse and protostellar model, with the abundance of methanol in the gas phase and ice phase shown below. The model was run with 𝐿∗ = 105 𝐿⊙, 𝑟0 = 5.0 × 10−2 pc, 𝑛0 = 107 cm−3 3.5.2 H2 formation and H2 dissociation treatments Since the formation of H2 is dependent on the temperature regime as discussed in Section 2.2.2, we introduce a temperature depe… view at source ↗
Figure 10
Figure 10. Figure 10: Example of input into the post-processing interface. The density is increasing from 102 to 106 cm−3 , the radiation field follows the function 𝐹UV = 50(1 + cos(2𝜋𝑡/5Myr) ) Habing, the gas temperature fluctuates be￾tween 𝑇gas = 155 + 145 sin(2𝜋𝑡/2.5Myr) K and the dust temperature is coupled with a maximum: 𝑇dust = min(𝑇gas, 100) K. In a)-d) the evolution of hydrogen, molecular hydrogen, carbon monoxide, HC… view at source ↗
Figure 12
Figure 12. Figure 12: A comparison between more than 500 NEATH tracer particles and a typical UCLCHEM free-fall collapse model. with the collisional de-excitation coefficient for the 𝑣 = 1 → 0 transition with H2 as the collision partner and for the 𝑣 = 2 → 0 transition with H as the collision partner. Note that the the collisional de-excitation coefficient for 𝑣 = 1 → 0 with H2 is corrected in Hollenbach & McKee (1989). 3.5.4 … view at source ↗
Figure 13
Figure 13. Figure 13: Cloud models with a constant number density, exposed to differ￾ent Cosmic Ray Ionization Rates and Radiation fields, starting at an initial temperature of 𝑇 = 10K. The models evolve until one million years. The final temperature is shown on the left, the highest temperature is shown on the right. of energy each, thereby heating the gas. The heating rate, accounting for the self-shielding of C and the mutu… view at source ↗
Figure 14
Figure 14. Figure 14: A comparison of the dominant heating and cooling mechanism for different times and at the time of the maximum temperature. Each model is started at 𝑇 = 10 K 𝜎SB is the Stefan-Boltzmann constant, 𝑛gas = min(0.5, 𝑛H 𝑚H ×1.22) is the mass density (assuming mean molecular weight 1.22), 𝜅 = 101.000042 log10 𝑛gas+2.14989 is the Lenzuni opacity fit and 𝜏 = √︃ 𝜋𝑘B𝑇 𝑛gas 𝑚H×1.22×𝐺 𝜅 𝑛gas is the optical depth. 3.5.… view at source ↗
Figure 15
Figure 15. Figure 15: The evolution of a UCLCHEM model with 𝑇0 = 10 K, 𝑛H,nuclei = 104 cm−3 , 𝜁 = 105 𝜁0, and 𝐹UV = 104 Habing. Panel a) shows the temporal evolution of the gas and dust temperature. b) Shows the different heating and chooling mechanisms. c) shows the individual contributions of the molecular cooling lines to the total molecular cooling and d) shows the coolant species fractional abundances. K the characteristi… view at source ↗
Figure 16
Figure 16. Figure 16: A comparison of the dust temperature with heating induced by different Cosmic Ray Ionization Rates and Radiation fields. The dust temperature is assumed to be constant and independent of the gas temperature. probability on the ices, which also depends on the enthalpies. These enthalpies could be different, because in some gas-phase reactions ab￾sorption of a photon (or another external energy source) is i… view at source ↗
Figure 17
Figure 17. Figure 17: The Jacobian of a model at an isothermal constant density 𝑛H = 104 cm−3 and 𝑇 = 75 K at 104 years. The figure clearly highlights the gas, surface and bulk species with the triple diagonal band structure. The offset-diagonal below the main diagonal shows important mechanisms such as freeze-out, thermal desorption and the ice swapping mechanisms. The bottom plot shows the evolution of the surface and bulk a… view at source ↗
Figure 18
Figure 18. Figure 18: a) Shows the average wall clock time of 10 constant density and temperature models evaluated on a AMD EPYCTM 7702P. b) Shows the eigenvalue ratio as a proxy for the stifness of the individual models over time. encountered a non-recoverable error. UCLCHEM will fail and raise the error. • ISTATE -4: Means that there was an internal timestep where the error tests did not pass, the integration was otherwise s… view at source ↗
Figure 19
Figure 19. Figure 19: A constant density 𝑛H = 104 cm−3 and temperature 𝑇 = 75 K UCLCHEM model. a) shows the evolution of species related to HCO+ , b) shows the rate constants 𝑘𝑖 of the most contributing reactions between 1000yr and 1Myr. c) shows the effective reaction rate 𝑟𝑖 including the total formation and destruction as a function of time. at early times to H + 3 + CO HCO+ + H2 at later times. This once again highlights t… view at source ↗
read the original abstract

Astrochemical modeling is a key tool for the understanding of the formation and destruction of molecules in the dense gas of the interstellar medium, as observed by modern day observational facilities. UCLCHEM is a comprehensive astrochemical modeling framework that can model the interstellar medium ranging from extra-galactic to protoplanetary disks scales. The framework consists of a core routine that solves chemical reaction networks as a function of time. The chemistry includes a description of gas and ice grain chemistry and the interactions between the two. The physical modeling includes parametrizations for modelling cloud collapse, protostellar cores and shocks as well as the ability to provide user defined inputs. This manuscript provides an overview of the physics and chemistry included in UCLCHEM, as well as the inner workings of the solver routine and the programming interface.

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

1 major / 1 minor

Summary. The manuscript describes UCLCHEM 4.0, an open-source gas-grain astrochemistry simulation framework. It consists of a core routine solving time-dependent chemical reaction networks that include gas-phase and ice-grain chemistry plus their interactions; physical modules supply parametrizations for cloud collapse, protostellar cores and shocks together with user-defined inputs; the paper supplies an overview of the included physics and chemistry, solver internals, and programming interface, with the central claim that the framework can model the ISM across extragalactic to protoplanetary-disk scales.

Significance. If the implemented scope matches the description, the work supplies a publicly available, documented tool that lowers the barrier for time-dependent gas-grain modeling across widely different astrophysical regimes. The open-source release and explicit treatment of the solver and user interface constitute concrete strengths that can support reproducibility and community extensions.

major comments (1)
  1. [Abstract] Abstract: the assertion that UCLCHEM 'can model the interstellar medium ranging from extra-galactic to protoplanetary disks scales' is presented without any validation tests, error budgets, benchmark comparisons against observations, or cross-code verifications, so the comprehensiveness claim remains unsupported by evidence in the manuscript.
minor comments (1)
  1. The manuscript should include explicit repository URLs, commit hashes or version tags, and installation instructions to ensure immediate reproducibility of the described framework.

Simulated Author's Rebuttal

1 responses · 0 unresolved

We thank the referee for their review and constructive comment on the manuscript. We address the point below and agree that a revision is warranted to align the abstract language with the scope of evidence presented.

read point-by-point responses

  1. Referee: the assertion that UCLCHEM 'can model the interstellar medium ranging from extra-galactic to protoplanetary disks scales' is presented without any validation tests, error budgets, benchmark comparisons against observations, or cross-code verifications, so the comprehensiveness claim remains unsupported by evidence in the manuscript.

    Authors: We agree that the abstract presents the modeling range as a capability without accompanying validation, benchmarks, or observational comparisons within this manuscript. This paper is a code-description article focused on the framework architecture, chemical network solver, physical modules, and user interface; it does not include new scientific validation tests. The statement derives from the parametrizations supplied for cloud collapse, protostellar cores, shocks, and user-defined inputs, which are intended to span the cited physical regimes. To address the concern, we will revise the abstract to state that UCLCHEM 'is designed to model' or 'provides the tools to model' the interstellar medium across these scales, making explicit that the range follows from the included modules rather than from demonstrations in the present work. No new validation sections will be added, as that would change the paper's purpose, but the wording will be softened for accuracy. revision: yes

Circularity Check

0 steps flagged

No significant circularity: software description paper

full rationale

The manuscript is a factual description of an open-source code framework (UCLCHEM 4.0) and its implemented modules for gas-grain chemistry, physical parametrizations, and solver routines. No derivation chain, first-principles predictions, or fitted parameters are presented that could reduce to self-definition or self-citation. The central claim is simply that the supplied code contains the listed capabilities, which is verified by inspection of the code itself rather than by any internal mathematical reduction. This matches the default expectation for non-derivational software papers.

Axiom & Free-Parameter Ledger

0 free parameters · 0 axioms · 0 invented entities

The abstract describes an existing simulation framework and introduces no new free parameters, axioms, or invented entities.

pith-pipeline@v0.9.1-grok · 5693 in / 1067 out tokens · 34234 ms · 2026-06-26T16:41:43.641337+00:00 · methodology

discussion (0)

Sign in with ORCID, Apple, or X to comment. Anyone can read and Pith papers without signing in.

Reference graph

Works this paper leans on

127 extracted references · 121 canonical work pages · 4 internal anchors

  1. [1]

    Molecular

    Aikawa, Yuri and Herbst, Eric and Roberts, Helen and Caselli, Paola , year = 2005, month = feb, journal =. Molecular. doi:10.1086/427017 , urldate =

    work page doi:10.1086/427017 2005

  2. [2]

    , keywords =

    Asplund, Martin and Grevesse, Nicolas and Sauval, A. Jacques and Scott, Pat , year = 2009, month = sep, journal =. The. doi:10.1146/annurev.astro.46.060407.145222 , urldate =

    work page doi:10.1146/annurev.astro.46.060407.145222 2009

  3. [3]

    Atkins, Peter and Paula, Julio De and Keeler, James , year = 2022, month = dec, edition =. Atkins'. doi:10.1093/hesc/9780198847816.001.0001 , urldate =

    work page doi:10.1093/hesc/9780198847816.001.0001 2022

  4. [4]

    Monthly Notices of the Royal Astronomical Society , volume =

    Awad, Zainab and Viti, Serena and Collings, Mark P. and Williams, David A. , year = 2010, month = jul, journal =. Warm Cores around Regions of Low-Mass Star Formation:. doi:10.1111/j.1365-2966.2010.17077.x , urldate =

    work page doi:10.1111/j.1365-2966.2010.17077.x 2010

  5. [5]

    Bakes, E. L. O. and Tielens, A. G. G. M. , year = 1994, month = jun, journal =. The. doi:10.1086/174188 , urldate =

    work page doi:10.1086/174188 1994

  6. [6]

    , keywords =

    Chemistry in Cosmic Ray Dominated Regions , author =. Monthly Notices of the Royal Astronomical Society , volume =. doi:10.1111/j.1365-2966.2011.18500.x , urldate =

    work page doi:10.1111/j.1365-2966.2011.18500.x 2011

  7. [7]

    and Viti, S

    Bayet, E. and Viti, S. and Williams, D. A. and Rawlings, J. M. C. , year = 2008, month = apr, journal =. Molecular. doi:10.1086/528678 , urldate =

    work page doi:10.1086/528678 2008

  8. [8]

    and Viti, S

    Bayet, E. and Viti, S. and Williams, D. A. and Rawlings, J. M. C. and Bell, T. , year = 2009, month = may, journal =. Molecular. doi:10.1088/0004-637X/696/2/1466 , urldate =

    work page doi:10.1088/0004-637x/696/2/1466 2009

  9. [9]

    Monthly Notices of the Royal Astronomical Society , volume =

    The Chemistry of Transient Microstructure in the Diffuse Interstellar Medium , author =. Monthly Notices of the Royal Astronomical Society , volume =. doi:10.1111/j.1365-2966.2005.08693.x , urldate =

    work page doi:10.1111/j.1365-2966.2005.08693.x 2005

  10. [10]

    Bell, T. A. and Roueff, E. and Viti, S. and Williams, D. A. , year = 2006, month = oct, journal =. Molecular Line Intensities as Measures of Cloud Masses -. doi:10.1111/j.1365-2966.2006.10817.x , urldate =

    work page doi:10.1111/j.1365-2966.2006.10817.x 2006

  11. [11]

    Bisbas, T. G. and Bell, T. A. and Viti, S. and Yates, J. and Barlow, M. J. , year = 2012, month = dec, journal =. doi:10.1111/j.1365-2966.2012.22077.x , urldate =. arXiv , langid =:1209.1091 , primaryclass =

    work page doi:10.1111/j.1365-2966.2012.22077.x 2012

  12. [12]

    , editor =

    Black, John H. , editor =. Heating and. Interstellar. doi:10.1007/978-94-009-3861-8_27 , urldate =

    work page doi:10.1007/978-94-009-3861-8_27

  13. [13]

    and Caselli, Paola and

    Borshcheva, Katerina and Fedoseev, Gleb and Punanova, Anna F. and Caselli, Paola and. Formation of. The Astrophysical Journal , volume =. doi:10.3847/1538-4357/adea73 , urldate =

    work page doi:10.3847/1538-4357/adea73

  14. [14]

    Bovino, Stenafo and Grassi, Tommaso , year = 2023, publisher =

    2023

  15. [15]

    Bovino, Stefano and Lupi, Alessandro and Giannetti, Andrea and Sabatini, Giovanni and Schleicher, Dominik R. G. and Wyrowski, Friedrich and Menten, Karl M. , year = 2021, month = oct, journal =. Chemical Analysis of Prestellar Cores in. doi:10.1051/0004-6361/202141252 , urldate =

    work page doi:10.1051/0004-6361/202141252 2021

  16. [16]

    Burke, J. R. and Hollenbach, D. J. , year = 1983, month = feb, journal =. The Gas-Grain Interaction in the Interstellar Medium -. doi:10.1086/160667 , urldate =

    work page doi:10.1086/160667 1983

  17. [17]

    and Tielens, A

    Cazaux, S. and Tielens, A. G. G. M. , year = 2004, month = mar, journal =. H2. doi:10.1086/381775 , urldate =

    work page doi:10.1086/381775 2004

  18. [18]

    and Tielens, A

    Cazaux, S. and Tielens, A. G. G. M. , year = 2002, month = aug, journal =. Molecular. doi:10.1086/342607 , urldate =

    work page doi:10.1086/342607 2002

  19. [19]

    Monthly Notices of the Royal Astronomical Society , volume =

    Cosmic Ray Induced Photons in Dense Interstellar Clouds , author =. Monthly Notices of the Royal Astronomical Society , volume =. doi:10.1093/mnras/258.1.125 , urldate =

    work page doi:10.1093/mnras/258.1.125

  20. [20]

    Cen, Renyue , year = 1992, month = feb, journal =. A. doi:10.1086/191630 , urldate =

    work page doi:10.1086/191630 1992

  21. [21]

    Astronomy & Astrophysics , volume =

    Sticking Coefficient of Hydrogen and Deuterium on Silicates under Interstellar Conditions , author =. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361/201117409 , urldate =

    work page doi:10.1051/0004-6361/201117409

  22. [22]

    and Cuppen, H

    Chang, Q. and Cuppen, H. M. and Herbst, E. , year = 2007, month = jul, journal =. Gas-Grain Chemistry in Cold Interstellar Cloud Cores with a Microscopic. doi:10.1051/0004-6361:20077423 , urldate =

    work page doi:10.1051/0004-6361:20077423 2007

  23. [23]

    , author =

    Chemical and Thermal Equilibrium in Dark Clouds. , author =. Astronomy and Astrophysics , volume =

  24. [24]

    Astrochemical Models of Interstellar Ices:

    Cl. Astrochemical Models of Interstellar Ices:. Astronomy and Astrophysics , volume =. doi:10.1051/0004-6361/202346188 , urldate =

    work page doi:10.1051/0004-6361/202346188

  25. [25]

    Python and

    Collette, Andrew , year = 2013, publisher =. Python and

    2013

  26. [26]

    , author =

    Hydrostatic Models of Molecular Clouds. , author =. Astronomy and Astrophysics , volume =

  27. [27]

    Astronomy & Astrophysics , volume =

    A Sensitivity Analysis of Interstellar Ice Chemistry in Astrochemical Models , author =. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361/202557925 , urldate =

    work page doi:10.1051/0004-6361/202557925

  28. [28]

    The Astrophysical Journal , volume =

    Magnetohydrodynamic Shock Waves in Molecular Clouds , author =. The Astrophysical Journal , volume =. doi:10.1086/160617 , urldate =

    work page doi:10.1086/160617

  29. [29]

    and Schlemmer, Stephan and Schilke, Peter and Stutzki, J

    Endres, Christian P. and Schlemmer, Stephan and Schilke, Peter and Stutzki, J. The. Journal of Molecular Spectroscopy , series =. doi:10.1016/j.jms.2016.03.005 , urldate =

    work page doi:10.1016/j.jms.2016.03.005 2016

  30. [30]

    , author =

    Atomic to Molecular Hydrogen Transition in Interstellar Clouds. , author =. The Astrophysical Journal , volume =. doi:10.1086/156753 , urldate =

    work page doi:10.1086/156753

  31. [31]

    Monthly Notices of the Royal Astronomical Society , volume =

    Chemical Post-Processing of Magneto-Hydrodynamical Simulations of Star-Forming Regions: Robustness and Pitfalls , shorttitle =. Monthly Notices of the Royal Astronomical Society , volume =. doi:10.1093/mnras/stab1525 , urldate =

    work page doi:10.1093/mnras/stab1525

  32. [32]

    1993 , title =

    Fiedler, Robert A. and Mouschovias, Telemachos Ch. , year = 1993, month = oct, journal =. Ambipolar. doi:10.1086/173193 , urldate =

    work page doi:10.1086/173193 1993

  33. [33]

    Flower, D. R. and Pineau Des For. The Influence of Grains on the Propagation and Structure of. Monthly Notices of the Royal Astronomical Society , volume =. doi:10.1046/j.1365-8711.2003.06716.x , urldate =

    work page doi:10.1046/j.1365-8711.2003.06716.x 2003

  34. [34]

    Flower, D. R. and Pineau Des For. Interpreting Observations of Molecular Outflow Sources: The. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361/201525740 , urldate =

    work page doi:10.1051/0004-6361/201525740

  35. [35]

    and Cuppen, Herma M

    Fredon, Adrien and Radchenko, Ash K. and Cuppen, Herma M. , year = 2021, month = feb, journal =. Quantification of the. doi:10.1021/acs.accounts.0c00636 , urldate =

    work page doi:10.1021/acs.accounts.0c00636 2021

  36. [36]

    Diffusion

    Furuya, Kenji and Hama, Tetsuya and Oba, Yasuhiro and Kouchi, Akira and Watanabe, Naoki and Aikawa, Yuri , year = 2022, month = jun, journal =. Diffusion. doi:10.3847/2041-8213/ac78e9 , urldate =

    work page doi:10.3847/2041-8213/ac78e9 2022

  37. [37]

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

    Garrod, Robin T. and Weaver, Susanna L. Widicus and Herbst, Eric , year = 2008, month = jul, journal =. Complex. doi:10.1086/588035 , urldate =. arXiv , langid =:0803.1214 , primaryclass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1086/588035 2008

  38. [38]

    Garrod, R. T. and Pauly, T. , year = 2011, month = jul, journal =. On the. doi:10.1088/0004-637X/735/1/15 , urldate =

    work page doi:10.1088/0004-637x/735/1/15 2011

  39. [39]

    Following the Flow: Tracer Particles in Astrophysical Fluid Simulations , shorttitle =

    Genel, Shy and Vogelsberger, Mark and Nelson, Dylan and Sijacki, Debora and Springel, Volker and Hernquist, Lars , year = 2013, month = oct, journal =. Following the Flow: Tracer Particles in Astrophysical Fluid Simulations , shorttitle =. doi:10.1093/mnras/stt1383 , urldate =

    work page doi:10.1093/mnras/stt1383 2013

  40. [40]

    Glover, Simon C. O. and Clark, Paul C. , year = 2012, month = mar, journal =. Approximations for Modelling. doi:10.1111/j.1365-2966.2011.20260.x , urldate =

    work page doi:10.1111/j.1365-2966.2011.20260.x 2012

  41. [41]

    , year = 2001, month = aug, journal =

    Goldsmith, Paul F. , year = 2001, month = aug, journal =. Molecular. doi:10.1086/322255 , urldate =

    work page doi:10.1086/322255 2001

  42. [42]

    and Wolfire, Mark G

    Gong, Munan and Ostriker, Eve C. and Wolfire, Mark G. , year = 2017, month = jul, journal =. A. doi:10.3847/1538-4357/aa7561 , urldate =

    work page doi:10.3847/1538-4357/aa7561 2017

  43. [43]

    , year = 2012, month = jul, volume =

    Grassi, T. and Bovino, S. and Gianturco, F. A. and Baiocchi, P. and Merlin, E. , year = 2012, month = sep, journal =. Complexity Reduction of Astrochemical Networks:. doi:10.1111/j.1365-2966.2012.21537.x , urldate =

    work page doi:10.1111/j.1365-2966.2012.21537.x 2012

  44. [44]

    KROME - a package to embed chemistry in astrophysical simulations

    Grassi, T. and Bovino, S. and Schleicher, D. R. G. and Prieto, J. and Seifried, D. and Simoncini, E. and Gianturco, F. A. , year = 2014, month = mar, journal =. doi:10.1093/mnras/stu114 , urldate =. arXiv , langid =:1311.1070 , primaryclass =

    work page internal anchor Pith review Pith/arXiv arXiv doi:10.1093/mnras/stu114 2014

  45. [45]

    and Pineau Des For

    Guillet, V. and Pineau Des For. Shocks in Dense Clouds:. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361/201015973 , urldate =

    work page doi:10.1051/0004-6361/201015973

  46. [46]

    Harris and K

    Harris, Charles R. and Millman, K. Jarrod and Van Der Walt, St. Array Programming with. Nature , volume =. doi:10.1038/s41586-020-2649-2 , urldate =

    work page doi:10.1038/s41586-020-2649-2

  47. [47]

    and Herbst, Eric and Leung, Chun M

    Hasegawa, Tatsuhiko I. and Herbst, Eric and Leung, Chun M. , year = 1992, month = sep, journal =. Models of. doi:10.1086/191713 , urldate =

    work page doi:10.1086/191713 1992

  48. [48]

    Hasegawa, T. I. and Herbst, E. , year = 1993, month = aug, journal =. Three-Phase Chemical Models of Dense Interstellar Clouds: Gas, Dust Particle Mantles and Dust Particle Surfaces , shorttitle =. doi:10.1093/mnras/263.3.589 , urldate =

    work page doi:10.1093/mnras/263.3.589 1993

  49. [49]

    Infrared and

    Herzberg, Gerhard and Herzberg, Gerhard , year = 1987, series =. Infrared and

    1987

  50. [50]

    Faraday Discussions , volume =

    A Statistical and Machine Learning Approach to the Study of Astrochemistry , author =. Faraday Discussions , volume =. doi:10.1039/D3FD00008G , urldate =

    work page doi:10.1039/d3fd00008g

  51. [51]

    Astronomy and Astrophysics , volume =

    A New and Simple Approach to Determine the Abundance of Hydrogen Molecules on Interstellar Ice Mantles , author =. Astronomy and Astrophysics , volume =. doi:10.1051/0004-6361/201424807 , urldate =

    work page doi:10.1051/0004-6361/201424807

  52. [52]

    doi:10.1088/0004-637X/763/1/52 , urldate =

    Hirano, Shingo and Yoshida, Naoki , year = 2013, month = jan, journal =. doi:10.1088/0004-637X/763/1/52 , urldate =

    work page doi:10.1088/0004-637x/763/1/52 2013

  53. [53]

    Effect of

    Hoang, Thiem , year = 2021, month = nov, journal =. Effect of. doi:10.3847/1538-4357/ac185d , urldate =

    work page doi:10.3847/1538-4357/ac185d 2021

  54. [54]

    and Schlickeiser, R

    Hoang, Thiem and Lazarian, A. and Schlickeiser, R. , year = 2015, month = jun, journal =. On. doi:10.1088/0004-637X/806/2/255 , urldate =

    work page doi:10.1088/0004-637x/806/2/255 2015

  55. [55]

    Astronomy & Astrophysics , volume =

    Parameterizing the Interstellar Dust Temperature , author =. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361/201629944 , urldate =

    work page doi:10.1051/0004-6361/201629944

  56. [56]

    and Viti, S

    Holdship, J. and Viti, S. and Haworth, T. J. and Ilee, J. D. , year = 2021, month = sep, journal =. Chemulator:. doi:10.1051/0004-6361/202140357 , urldate =

    work page doi:10.1051/0004-6361/202140357 2021

  57. [57]

    and Viti, S

    Holdship, J. and Viti, S. and. The Astronomical Journal , volume =. doi:10.3847/1538-3881/aa773f , urldate =

    work page doi:10.3847/1538-3881/aa773f

  58. [58]

    Interstellar Processes , volume =

    Interstellar Processes , author =. Interstellar Processes , volume =. doi:10.1007/978-94-009-3861-8 , urldate =

    work page doi:10.1007/978-94-009-3861-8

  59. [59]

    and Takahashi, Takamasa and Tielens, A

    Hollenbach, David J. and Takahashi, Takamasa and Tielens, A. G. G. M. , year = 1991, month = aug, journal =. Low-. doi:10.1086/170347 , urldate =

    work page doi:10.1086/170347 1991

  60. [60]

    and McKee, C

    Hollenbach, D. and McKee, C. F. , year = 1979, month = nov, journal =. Molecule Formation and Infrared Emission in Fast Interstellar Shocks. doi:10.1086/190631 , urldate =

    work page doi:10.1086/190631 1979

  61. [61]

    , year = 1989, month = jul, journal =

    Hollenbach, David and McKee, Christopher F. , year = 1989, month = jul, journal =. Molecule. doi:10.1086/167595 , urldate =

    work page doi:10.1086/167595 1989

  62. [62]

    Reviews of Modern Physics , volume =

    Photodissociation Regions in the Interstellar Medium of Galaxies , author =. Reviews of Modern Physics , volume =. doi:10.1103/RevModPhys.71.173 , urldate =

    work page doi:10.1103/revmodphys.71.173

  63. [63]

    doi:10.5281/ZENODO.15852289 , urldate =

    Xarray , author =. doi:10.5281/ZENODO.15852289 , urldate =

    work page doi:10.5281/zenodo.15852289

  64. [64]

    Hoyer, Stephan and Hamman, Joe , year = 2017, month = apr, journal =. Xarray:. doi:10.5334/jors.148 , urldate =

    work page doi:10.5334/jors.148 2017

  65. [65]

    and Clark, Paul C

    Hunter, Glen H. and Clark, Paul C. and Glover, Simon C. O. and Klessen, Ralf S. , year = 2023, month = mar, journal =. Towards the Impact of. doi:10.1093/mnras/stac3751 , urldate =

    work page doi:10.1093/mnras/stac3751 2023

  66. [66]

    and Silsbee, Kedron and Sipil

    Ivlev, Alexei V. and Silsbee, Kedron and Sipil. Gas and. The Astrophysical Journal , volume =. doi:10.3847/1538-4357/ab4252 , urldate =

    work page doi:10.3847/1538-4357/ab4252

  67. [67]

    James, T. A. and Viti, S. and Holdship, J. and. Tracing Shock Type with Chemical Diagnostics -. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361/201936536 , urldate =

    work page doi:10.1051/0004-6361/201936536

  68. [68]

    , year = 2009, month = aug, journal =

    Jenkins, Edward B. , year = 2009, month = aug, journal =. A. doi:10.1088/0004-637X/700/2/1299 , urldate =

    work page doi:10.1088/0004-637x/700/2/1299 2009

  69. [69]

    A Complete Framework for Cosmological Emulation and Inference with

    Jense, H T and Harrison, I and Calabrese, E and Spurio Mancini, A and Bolliet, B and Dunkley, J and Hill, J C , year = 2025, month = jan, journal =. A Complete Framework for Cosmological Emulation and Inference with. doi:10.1093/rasti/rzaf002 , urldate =

    work page doi:10.1093/rasti/rzaf002 2025

  70. [70]

    Astronomy & Astrophysics , volume =

    Parametrization of. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361:20078054 , urldate =

    work page doi:10.1051/0004-6361:20078054

  71. [71]

    Computational

    Johnson,. Computational. doi:10.18434/T47C7Z , urldate =

    work page doi:10.18434/t47c7z

  72. [72]

    Kalv. Cosmic-. Open Astronomy , volume =. doi:10.1515/astro-2017-0178 , urldate =

    work page doi:10.1515/astro-2017-0178 2017

  73. [73]

    Monthly Notices of the Royal Astronomical Society , volume =

    The Efficiency of Photodissociation for Molecules in Interstellar Ices , author =. Monthly Notices of the Royal Astronomical Society , volume =. doi:10.1093/mnras/sty1172 , urldate =

    work page doi:10.1093/mnras/sty1172

  74. [74]

    Astronomy and Astrophysics , volume =

    A Multi-Grain Multi-Layer Astrochemical Model with Variable Desorption Energy for Surface Species , author =. Astronomy and Astrophysics , volume =. doi:10.1051/0004-6361/202450015 , urldate =

    work page doi:10.1051/0004-6361/202450015

  75. [75]

    and Hernquist, Lars , year = 1996, month = jul, journal =

    Katz, Neal and Weinberg, David H. and Hernquist, Lars , year = 1996, month = jul, journal =. Cosmological. doi:10.1086/192305 , urldate =

    work page doi:10.1086/192305 1996

  76. [76]

    doi:10.3847/1538-4357/ac51d0 , urldate =

    Keil, Marcus and Viti, Serena and Holdship, Jonathan , year = 2022, month = mar, journal =. doi:10.3847/1538-4357/ac51d0 , urldate =

    work page doi:10.3847/1538-4357/ac51d0 2022

  77. [77]

    Astronomy & Astrophysics , volume =

    Khatri, Prachi and Porciani, Cristiano and. Astronomy & Astrophysics , volume =. doi:10.1051/0004-6361/202449640 , urldate =

    work page doi:10.1051/0004-6361/202449640

  78. [78]

    Komichi, Yuto and Aikawa, Yuri and Iwasaki, Kazunari and Furuya, Kenji , year = 2024, month = dec, journal =. Chemical Evolution during Molecular Cloud Formation Triggered by an Interstellar Shock Wave: Dependence on Shock Parameters and Comparison with Molecular Absorption Lines , shorttitle =. doi:10.1093/mnras/stae2599 , urldate =

    work page doi:10.1093/mnras/stae2599 2024

  79. [79]

    and Le Petit, F

    Le Bourlot, J. and Le Petit, F. and Pinto, C. and Roueff, E. and Roy, F. , year = 2012, month = may, journal =. Surface Chemistry in the Interstellar Medium:. doi:10.1051/0004-6361/201118126 , urldate =

    work page doi:10.1051/0004-6361/201118126 2012

  80. [80]

    Ligterink, N. F. W. and Walsh, C. and Cuppen, H. M. and Drozdovskaya, M. N. and Ahmad, A. and Benoit, D. M. and Carder, J. T. and Das, A. and. Molecular Mobility of Extraterrestrial Ices: Surface Diffusion in Astrochemistry and Planetary Science , shorttitle =. Physical Chemistry Chemical Physics (Incorporating Faraday Transactions) , volume =. doi:10.103...

    work page doi:10.1039/d5cp02278a

Showing first 80 references.