2024

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Nazari, P., Cheung, J. S. Y., Asensio, J. F., Murillo, N. M., Dishoeck, E. F. V., Jørgensen, J. K., Bourke, T. L., Chuang, K. .-J., Drozdovskaya, M. N., Fedoseev, G., Garrod, R. T., Ioppolo, S., Linnartz, H., McGuire, B. A., Müller, H. S. P., Qasim, D. & Wampfler, S. F. (2024). A deep search for large complex organic species toward IRAS16293-2422 B at 3 mm with ALMA.

Dartois, E., Noble, J. A., Caselli, P., Fraser, H. J., Jiménez-Serra, I., Maté, B., McClure, M. K., Melnick, G. J., Pendleton, Y. J., Shimonishi, T., Smith, Z. L., Sturm, J. A., Taillard, A., Wakelam, V., Boogert, A. C. A., Drozdovskaya, M. N., Erkal, J., Harsono, D., Herrero, V. J. ... Rocha, W. R. M. (2024). Spectroscopic sizing of interstellar icy grains with JWST. Nature Astronomy, 8(3), 359-367. https://doi.org/10.1038/s41550-023-02155-x

2023

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Tang, Z., Bromley, S. T. & Hammer, B. (2023). A machine learning potential for simulating infrared spectra of nanosilicate clusters. Journal of Chemical Physics, 158(22), Artikel 224108. https://doi.org/10.1063/5.0150379

McClure, M. K., Rocha, W. R. M., Pontoppidan, K. M., Crouzet, N., Chu, L. E. U., Dartois, E., Lamberts, T., Noble, J. A., Pendleton, Y. J., Perotti, G., Qasim, D., Rachid, M. G., Smith, Z. L., Sun, F., Beck, T. L., Boogert, A. C. A., Brown, W. A., Caselli, P., Charnley, S. B. ... Linnartz, H. (2023). An Ice Age JWST inventory of dense molecular cloud ices. Nature Astronomy, 7(4), 431-443. https://doi.org/10.1038/s41550-022-01875-w

Mifsud, D. V., Herczku, P., Rahul, K. K., Ramachandran, R., Sundararajan, P., Kovács, S. T. S., Sulik, B., Juhász, Z., Rácz, R., Biri, S., Kaňuchová, Z., McCullough, R. W., Sivaraman, B., Ioppolo, S. & Mason, N. J. (2023). A systematic mid-infrared spectroscopic study of thermally processed SO₂ ices. Physical Chemistry Chemical Physics, 25(38), 26278-26288. https://doi.org/10.1039/d3cp03196a

Mammen, M., Jensen, S., Andersen, M. & Lauritsen, J. V. (2023). Atomic-Scale Site Characterization of Cu-Zn Exchange on Cu(111). Journal of Physical Chemistry C, 127(6), 3268-3275. https://doi.org/10.1021/acs.jpcc.2c08049

Leccese, M., Jaganathan, R., Slumstrup, L., Thrower, J. D., Hornekær, L. & Martinazzo, R. (2023). Bending the rules of PAH hydrogenation: the case of corannulene. Monthly Notices of the Royal Astronomical Society, 519(4), 5567-5578. https://doi.org/10.1093/mnras/stad054

Ivlev, A. V., Giuliano, B. M., Juhász, Z., Herczku, P., Sulik, B., Mifsud, D. V., Kovács, S. T. S., Rahul, K. K., Rácz, R., Biri, S., Rajta, I., Vajda, I., Mason, N. J., Ioppolo, S. & Caselli, P. (2023). Bombardment of CO Ice by Cosmic Rays. I. Experimental Insights into the Microphysics of Molecule Destruction and Sputtering. The Astrophysical Journal, 944(2), Artikel 181. https://doi.org/10.3847/1538-4357/acb545

Chen, Y., Van Gelder, M. L., Nazari, P., Brogan, C. L., Van Dishoeck, E. F., Linnartz, H., Jørgensen, J. K., Hunter, T. R., Wilkins, O. H., Blake, G. A., Caselli, P., Chuang, K. J., Codella, C., Cooke, I., Drozdovskaya, M. N., Garrod, R. T., Ioppolo, S., Jin, M., Kulterer, B. M. ... Mcguire, B. A. (2023). CoCCoA: Complex Chemistry in hot Cores with ALMA: Selected oxygen-bearing species. Astronomy and Astrophysics, 678, Artikel A137. https://doi.org/10.1051/0004-6361/202346491

Andersen, M. & Slavensky, A. M. (2023). Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains. Journal of Chemical Physics, 159(4), Artikel 044711. https://doi.org/10.1063/5.0156311

Rasmussen, A. P., Wenzel, G., Hornekær, L. & Andersen, L. H. (2023). Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs). Astronomy and Astrophysics, 674, Artikel A103. https://doi.org/10.1051/0004-6361/202346003

Jaganathan, R., Tang, Z., Simonsen, F. D. S., Palotás, J., Oomens, J., Hammer, B. & Hornekær, L. (2023). Gas Phase IR Spectra of Hydrogen Functionalised Pentacene. I V. Mennella & C. Joblin (red.), European Conference on Laboratory Astrophysics ECLA2020: The Interplay of Dust, Ice, and Gas in Space (s. 209-214). Springer. https://doi.org/10.1007/978-3-031-29003-9_23

Slavensky, A. M., Christiansen, M. P. V. & Hammer, B. (2023). Generating candidates in global optimization algorithms using complementary energy landscapes. Journal of Chemical Physics, 159(2), Artikel 024123. https://doi.org/10.1063/5.0156218

Cassidy, A., Pijpers, F. P. & Field, D. (2023). Hidden singularities in spontaneously polarized molecular solids. Journal of Chemical Physics, 158(14), Artikel 144501. https://doi.org/10.1063/5.0138642

Hamamoto, Y., Pham, T. N., Bisbo, M. K., Hammer, B. & Morikawa, Y. (2023). Machine-learned search for the stable structures of silicene on Ag(111). Physical Review Materials, 7(12), Artikel 124002. https://doi.org/10.1103/PhysRevMaterials.7.124002

Merte, L. R., Braud, N., Buß, L., Bisbo, M. K., Wallander, H. J., Krisponeit, J. O., Flege, J. I., Hammer, B., Falta, J. & Lundgren, E. (2023). Oxygen Storage by Tin Oxide Monolayers on Pt₃Sn(111). Journal of Physical Chemistry C, 127(6), 2988-2994. https://doi.org/10.1021/acs.jpcc.2c09041

Santos, J. C., Chuang, K.-J., Schrauwen, J. G. M., Traspas Muiña, A., Zhang, J., Cuppen, H. M., Redlich, B., Linnartz, H. & Ioppolo, S. (2023). Resonant infrared irradiation of CO and CH3OH interstellar ices. Astronomy & Astrophysics, 672, Artikel A112. https://doi.org/10.1051/0004-6361/202245704

Kyrkjebø, S., Cassidy, A., Lambrick, S., Jardine, A., Holst, B. & Hornekær, L. (2023). ³He spin-echo scattering indicates hindered diffusion of isolated water molecules on graphene-covered Ir(111). Frontiers in chemistry, 11, Artikel 1229546. https://doi.org/10.3389/fchem.2023.1229546

Sturm, J. A., McClure, M. K., Law, C. J., Harsono, D., Bergner, J. B., Dartois, E., Drozdovskaya, M. N., Ioppolo, S., Öberg, K. I., Palumbo, M. E., Pendleton, Y. J., Rocha, W. R. M., Terada, H. & Urso, R. G. (2023). The edge-on protoplanetary disk HH 48 NE: I. Modeling the geometry and stellar parameters. Astronomy and Astrophysics, 677, Artikel A17. https://doi.org/10.1051/0004-6361/202346052

Sturm, J. A., McClure, M. K., Bergner, J. B., Harsono, D., Dartois, E., Drozdovskaya, M. N., Ioppolo, S., Öberg, K. I., Law, C. J., Palumbo, M. E., Pendleton, Y. J., Rocha, W. R. M., Terada, H. & Urso, R. G. (2023). The edge-on protoplanetary disk HH 48 NE: II. Modeling ices and silicates. Astronomy and Astrophysics, 677, Artikel A18. https://doi.org/10.1051/0004-6361/202346053

Outside PURE

Sturm, J. A., et al., A JWST inventory of protoplanetary disk ices. The edge-on protoplanetary disk HH 48 NE, seen with the Ice Age ERS program Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202347512

Gasman, Danny, et al., MINDS. Abundant water and varying C/O across the disk of Sz 98 as seen by JWST/MIRI Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202347005

Gieser, C., et al., JOYS: Disentangling the warm and cold material in the high-mass IRAS 23385+6053 cluster Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202347060

Ray, T. P., et al., Outflows from the youngest stars are mostly molecular Nature (2023) doi - 10.1038/s41586-023-06551-1

Chuang, K. -J., et al., Interstellar Carbonaceous Dust Erosion Induced by X-Ray Irradiation of Water Ice in Star-forming Regions The Astrophysical Journal (2023) doi - 10.3847/1538-4357/acf31e

Grant, Sierra L., et al., The \dot{M} -M <SUB>disk</SUB> Relationship for Herbig Ae/Be Stars: A Lifetime Problem for Disks with Low Masses? The Astronomical Journal (2023) doi - 10.3847/1538-3881/acf128

Chen, Y., et al., CoCCoA: Complex Chemistry in hot Cores with ALMA. Selected oxygen-bearing species Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202346491

Santos, J. C., et al., Interaction of H₂S with H atoms on grain surfaces under molecular cloud conditions Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202347348

Perotti, G., et al., Water in the terrestrial planet-forming zone of the PDS 70 disk Nature (2023) doi - 10.1038/s41586-023-06317-9

Tabone, B., et al., A rich hydrocarbon chemistry and high C to O ratio in the inner disk around a very low-mass star Nature Astronomy (2023) doi - 10.1038/s41550-023-01965-3

Andersen, Mie & Slavensky, Andreas Møller, Descriptors for binding energies at clusters: The case of nanosilicates as models of interstellar dust grains Journal of Chemical Physics (2023) doi - 10.1063/5.0156311

Slavensky, Andreas Møller, et al., Generating candidates in global optimization algorithms using complementary energy landscapes Journal of Chemical Physics (2023) doi - 10.1063/5.0156218

Nazari, Pooneh, et al., Evidence for Ubiquitous Carbon Grain Destruction in Hot Protostellar Envelopes The Astrophysical Journal (2023) doi - 10.3847/2041-8213/acdde4

Tang, Zeyuan, et al., A machine learning potential for simulating infrared spectra of nanosilicate clusters Journal of Chemical Physics (2023) doi - 10.1063/5.0150379

Rasmussen, Anne P., et al., Gas-phase electronic action absorption spectra of protonated oxygen-functionalized polycyclic aromatic hydrocarbons (OPAHs) Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202346003

Beuther, H., et al., JWST Observations of Young protoStars (JOYS). Outflows and accretion in the high-mass star-forming region IRAS 23385+6053 Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202346167

McClure, M. K., et al., An Ice Age JWST inventory of dense molecular cloud ices Nature Astronomy (2023) doi - 10.1038/s41550-022-01875-w

Cassidy, Andrew, et al., Hidden singularities in spontaneously polarized molecular solids Journal of Chemical Physics (2023) doi - 10.1063/5.0138642

Grant, Sierra L., et al., MINDS. The Detection of ¹³CO₂ with JWST-MIRI Indicates Abundant CO₂ in a Protoplanetary Disk The Astrophysical Journal (2023) doi - 10.3847/2041-8213/acc44b

Santos, J. C., et al., Resonant infrared irradiation of CO and CH₃OH interstellar ices Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202245704

Tobin, John J., et al., Deuterium-enriched water ties planet-forming disks to comets and protostars Nature (2023) doi - 10.1038/s41586-022-05676-z

Leccese, Mirko, et al., Bending the rules of PAH hydrogenation: the case of corannulene Monthly Notices of the Royal Astronomical Society (2023) doi - 10.1093/mnras/stad054

Nazari, P., et al., Importance of source structure on complex organics emission. III. Effect of disks around massive protostars Astronomy and Astrophysics (2023) doi - 10.1051/0004-6361/202244801

2022

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Christiansen, M. P. V., Rønne, N. & Hammer, B. (2022). Atomistic global optimization X: A Python package for optimization of atomistic structures. Journal of Chemical Physics, 157(5), Artikel 054701. https://doi.org/10.1063/5.0094165

Rønne, N., Christiansen, M. P. V., Slavensky, A. M., Tang, Z., Brix, F., Pedersen, M. E., Bisbo, M. K. & Hammer, B. (2022). Atomistic structure search using local surrogate model. The Journal of Chemical Physics, 157(17), 174115. Artikel 174115. https://doi.org/10.1063/5.0121748

Tang, Z. & Hammer, B. (2022). Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene. The Journal of Chemical Physics, 156(13), 134703. Artikel 134703. https://doi.org/10.1063/5.0083253

Cuppen, H. M., Noble, J. A., Coussan, S., Redlich, B. & Ioppolo, S. (2022). Energy Transfer and Restructuring in Amorphous Solid Water upon Consecutive Irradiation. The Journal of Physical Chemistry A, 126(47), 8859-8870. https://doi.org/10.1021/acs.jpca.2c06314

Jaganathan, R., Simonsen, F. D. S., Thrower, J. D. & Hornekaer, L. (2022). Enhanced reactivity of oxygen-functionalised PAHs with atomic hydrogen - A route to the formation of small oxygen-carrying molecules. Astronomy & Astrophysics, 663, Artikel A136. https://doi.org/10.1051/0004-6361/202243312

Meldgaard, S. A., Köhler, J., Mortensen, H. L., Christiansen, M. P. V., Noé, F. & Hammer, B. (2022). Generating stable molecules using imitation and reinforcement learning. Machine Learning: Science and Technology, 3(1), Artikel 015008. https://doi.org/10.1088/2632-2153/ac3eb4

Bisbo, M. K. & Hammer, B. (2022). Global optimization of atomic structure enhanced by machine learning. Physical Review B, 105(24), Artikel 245404. https://doi.org/10.1103/PhysRevB.105.245404

Boix, V., Xu, W., D'Acunto, G., Stubbe, J., Gallo, T., Døvre Strømsheim, M., Zhu, S., Scardamaglia, M., Shavorskiy, A., Reuter, K., Andersen, M. & Knudsen, J. (2022). Graphene as an Adsorption Template for Studying Double Bond Activation in Catalysis. Journal of Physical Chemistry C, 126(33), 14116–14124. https://doi.org/10.1021/acs.jpcc.2c02293

Gao, H., Belova, V., La Porta, F., Cingolani, J. S., Andersen, M., Saedi, M., Konovalov, O. V., Jankowski, M., Heenen, H. H., Groot, I. M. N., Renaud, G. & Reuter, K. (2022). Graphene at Liquid Copper Catalysts: Atomic-Scale Agreement of Experimental and First-Principles Adsorption Height. Advanced Science, 9(36), Artikel 2204684. https://doi.org/10.1002/advs.202204684

Ioppolo, S., Noble, J. A., Traspas Muiña, A., Cuppen, H. M., Coussan, S. & Redlich, B. (2022). Infrared free-electron laser irradiation of carbon dioxide ice. Journal of Molecular Spectroscopy, 385, Artikel 111601. https://doi.org/10.1016/j.jms.2022.111601

Kløve, M., Sommer, S., Iversen, B. B., Hammer, B. & Dononelli, W. (2022). Machine learning based approach for solving atomic structures of nanomaterials combining pair distribution functions with density functional theory.

Xu, W., Reuter, K. & Andersen, M. (2022). Predicting binding motifs of complex adsorbates using machine learning with a physics-inspired graph representation. Nature Computational Science, 2(7), 443-450. https://doi.org/10.1038/s43588-022-00280-7

Deimel, M., Prats, H., Seibt, M., Reuter, K. & Andersen, M. (2022). Selectivity Trends and Role of Adsorbate-Adsorbate Interactions in CO Hydrogenation on Rhodium Catalysts. ACS Catalysis, 12(13), 7907-7917. https://doi.org/10.1021/acscatal.2c02353

Perrudin, F., Petitjean, C., Panteix, P. J., Brix, F., Bonnal, J., Bonina, D. & Vilasi, M. (2022). Synthesis and structural refinement of isomorphic cyclosilicate Ca₃RE₂(Si₃O₉)₂ (RE = Nd, Sm, Gd, Dy, Yb). Journal of Solid State Chemistry, 313, Artikel 123312. https://doi.org/10.1016/j.jssc.2022.123312

Cassidy, A., James, R. L., Dawes, A. & Field, D. (2022). The rise of an exciton in solid ammonia. Chemical Communications, 58(6), 815-818. https://doi.org/10.1039/d1cc05520h

Tang, Z., Simonsen, F. D. S., Jaganathan, R., Palotas, J., Oomens, J., Hornekaer, L. & Hammer, B. (2022). Top-down formation of ethylene from fragmentation of superhydrogenated polycyclic aromatic hydrocarbons. Astronomy & Astrophysics, 663, Artikel A150. https://doi.org/10.1051/0004-6361/202243202

Grånäs, E., Schröder, U. A., Arman, M. A., Andersen, M., Gerber, T., Schulte, K., Andersen, J. N., Michely, T., Hammer, B. & Knudsen, J. (2022). Water Chemistry beneath Graphene: Condensation of a Dense OH-H₂O Phase under Graphene. Journal of Physical Chemistry C, 126(9), 4347-4354. https://doi.org/10.1021/acs.jpcc.1c10289

Outside PURE

Yang, Yao-Lun, et al., CORINOS. I. JWST/MIRI Spectroscopy and Imaging of a Class 0 Protostar IRAS 15398-3359 The Astrophysical Journal (2022) 10.3847/2041-8213/aca289

Nazari, P., et al., N-bearing complex organics toward high-mass protostars. Constant ratios pointing to formation in similar pre-stellar conditions across a large mass range Astronomy and Astrophysics (2022) 10.1051/0004-6361/202243788

van Gelder, M. L., et al., Methanol deuteration in high-mass protostars Astronomy and Astrophysics (2022) 10.1051/0004-6361/202244471

Villadsen, T., et al., Predicting binding energies of astrochemically relevant molecules via machine learning Astronomy and Astrophysics (2022) 10.1051/0004-6361/202244091

Christiansen, Mads-Peter V., et al., Atomistic global optimization X: A Python package for optimization of atomistic structures Journal of Chemical Physics (2022) 10.1063/5.0094165

Tang, Zeyuan, et al., Top-down formation of ethylene from fragmentation of superhydrogenated polycyclic aromatic hydrocarbons Astronomy and Astrophysics (2022) 10.1051/0004-6361/202243202

Jaganathan, R., et al., Enhanced reactivity of oxygen-functionalised PAHs with atomic hydrogen - A route to the formation of small oxygen-carrying molecules Astronomy and Astrophysics (2022) 10.1051/0004-6361/202243312

Nazari, P., et al., Importance of source structure on complex organics emission. II. Do disks explain lack of methanol emission from low-mass protostars? Astronomy and Astrophysics (2022) 10.1051/0004-6361/202142777

Leemker, M., et al., Gas temperature structure across transition disk cavities Astronomy and Astrophysics (2022) 10.1051/0004-6361/202243229

Bisbo, Malthe K. & Hammer, Bjørk, Global optimization of atomic structure enhanced by machine learning Physical Review B (2022) 10.1103/PhysRevB.105.245404

Santos, Julia C., et al., First Experimental Confirmation of the CH₃O + H₂CO → CH₃OH + HCO Reaction: Expanding the CH₃OH Formation Mechanism in Interstellar Ices. The Astrophysical Journal (2022) 10.3847/2041-8213/ac7158

van Gelder, M. L., et al., Importance of source structure on complex organics emission. I. Observations of CH₃OH from low-mass to high-mass protostars Astronomy and Astrophysics (2022) 10.1051/0004-6361/202142769

Tang, Zeyuan & Hammer, Bjørk, Dimerization of dehydrogenated polycyclic aromatic hydrocarbons on graphene Journal of Chemical Physics (2022) 10.1063/5.0083253

Ager Meldgaard, Søren, et al., Generating stable molecules using imitation and reinforcement learning Machine Learning: Science and Technology (2022) 10.1088/2632-2153/ac3eb4

Fedoseev, Gleb, et al., Hydrogenation of Accreting C Atoms and CO Molecules-Simulating Ketene and Acetaldehyde Formation Under Dark and Translucent Cloud Conditions The Astrophysical Journal (2022) 10.3847/1538-4357/ac3834

2021

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Andersen, M. & Reuter, K. (2021). Adsorption Enthalpies for Catalysis Modeling through Machine-Learned Descriptors. Accounts of Chemical Research, 54(12), 2741-2749. https://doi.org/10.1021/acs.accounts.1c00153

Cassidy, A., Jørgensen, M. R. V., Glavic, A., Lauter, V., Plekan, O. & Field, D. (2021). A mechanism for ageing in a deeply supercooled molecular glass. Chemical Communications, 57(52), 6368-6371. https://doi.org/10.1039/d1cc01639c

Simonsen, F. D. S. (2021). Formation of water ice clusters on clean and functionalised graphite.

Simonsen, F. D. S., Kyrkjebø, S., Balog, R., Hornekær, L., Srivastava, P. & Morgenstern, K. (2021). Formation of water ice clusters on graphite.

Cassidy, A., Jørgensen, M. R. V., Glavic, A., Lauter, V., Plekan, O. & Field, D. (2021). Low temperature aging in a molecular glass: The case of: cis -methyl formate. Physical Chemistry Chemical Physics, 23(29), 15719-15726. https://doi.org/10.1039/d1cp01332g

Mennella, V., Suhasaria, T., Hornekær, L., Thrower, J. D. & Mulas, G. (2021). Lyα irradiation of superhydrogenated coronene films: Implications for h₂ formation. Astrophysical Journal Letters, 908(1), Artikel L18. https://doi.org/10.3847/2041-8213/abddb9

Outside PURE

P. Nazari et al. Complex organic molecules in low-mass protostars on Solar System scales. II. Nitrogen-bearing species. Astronomy & Astrophysics (2021). https://doi.org/10.1051/0004-6361/202039996

G. Molpeceres et al. Carbon atom reactivity with amorphous solid ater: H2O‑catalyzed formation of H2CO. J. Phys. Chem. Lett. https://doi.org/10.1021/acs.jpclett.1c02760

M.G. Rachid et al. Infrared spectra of complex organic molecules in astronomically relevant ice mixtures IV. Methylamine. Astronomy & Astrophysics (2021) https://doi.org/10.1051/0004-6361/202140782

K.-J. Chuang et al. Formation of complex organic molecules in molecular clouds – acetaldehyde, vinyl alcohol, ketene, and ethanol via energetic" processing of C2H2 ice. Astronomy & Astrophysics (2021). https://doi.org/10.1051/0004-6361/202140780

M. Bulak et al. Photolysis of acetonitrile in a water-rich ice as a source of complex organic molecules: CH3CN and H2O:CH3CN ices. Astronomy & Astrophysics (2021). https://doi.org/10.1051/0004-6361/202039695

2020

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Outside PURE

M.L. van Gelder et al. Complex organic molecules in low-mass protostars on Solar System scales. I. Oxygen-bearing species. Astron. Astrophys. (2020). https://www.aanda.org/articles/aa/full_html/2020/07/aa37758-20/aa37758-20.html

Ioppolo, S., Fedoseev, G., Chuang, KJ. et al. A non-energetic mechanism for glycine formation in the interstellar medium. Nat Astron (2020). https://doi.org/10.1038/s41550-020-01249-0

Institut for Fysik og Astronomi

Center for Interstellar Catalysis

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