Publications

2024

Slavensky, A. M. & Hammer, B. (2024). Accelerating structure search using atomistic graph-based classifiers. Journal of Chemical Physics, 161(1), Artikel 014713. https://doi.org/10.1063/5.0207801

Kubečka, J., Ayoubi, D., Tang, Z., Knattrup, Y., Engsvang, M., Wu, H. & Elm, J. (2024). Accurate modeling of the potential energy surface of atmospheric molecular clusters boosted by neural networks. Environmental science: Advances, 3(10), 1438-1451. https://doi.org/10.1039/d4va00255e

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.

Sturm, J. A., McClure, M. K., Harsono, D., Bergner, J. B., Dartois, E., Boogert, A. C. A., Cordiner, M. A., Drozdovskaya, M. N., Ioppolo, S., Law, C. J., Lis, D. C., McGuire, B. A., Melnick, G. J., Noble, J. A., Öberg, K. I., Palumbo, M. E., Pendleton, Y. J., Perotti, G., Rocha, W. R. M. ... van Dishoeck, E. F. (2024). A JWST/MIRI analysis of the ice distribution and PAH emission in the protoplanetary disk HH 48 NE. Astronomy & Astrophysics (A&A) https://doi.org/10.48550/arXiv.2407.09627

Sturm, J. A., McClure, M. K., Harsono, D., Bergner, J. B., Dartois, E., Boogert, A. C. A., Cordiner, M. A., Drozdovskaya, M. N., Ioppolo, S., Law, C. J., Lis, D. C., McGuire, B. A., Melnick, G. J., Noble, J. A., Ã Berg, K. I., Palumbo, M. E., Pendleton, Y. J., Perotti, G., Rocha, W. R. M. ... Van Dishoeck, E. F. (2024). A JWST/MIRI analysis of the ice distribution and polycyclic aromatic hydrocarbon emission in the protoplanetary disk HH 48 NE. Astronomy and Astrophysics, 689, Artikel A92. https://doi.org/10.1051/0004-6361/202450865

Rácz, R., Kovács, S. T. S., Lakatos, G., Rahul, K. K., Mifsud, D. V., Herczku, P., Sulik, B., Juhász, Z., Perduk, Z., Ioppolo, S., Mason, N. J., Field, T. A., Biri, S. & McCullough, R. W. (2024). AQUILA: A laboratory facility for the irradiation of astrochemical ice analogs by keV ions. Review of Scientific Instruments, 95(9), Artikel 095105. https://doi.org/10.1063/5.0207967

Zhang, J., Traspas Muiña, A., Mifsud, D. V., Kaňuchová, Z., Cielinska, K., Herczku, P., Rahul, K. K., Kovács, S. T. S., Rácz, R., Santos, J. C., Hopkinson, A. T., Craciunescu, L., Jones, N. C., Hoffmann, S. V., Biri, S., Vajda, I., Rajta, I., Dawes, A., Sivaraman, B. ... Ioppolo, S. (2024). A systematic IR and VUV spectroscopic investigation of ion, electron, and thermally processed ethanolamine ice. Monthly Notices of the Royal Astronomical Society, 533(1), 826-840. https://doi.org/10.1093/mnras/stae1860

Mifsud, D. V., Herczku, P., Ramachandran, R., Sundararajan, P., Rahul, K. K., Kovács, S. T. S., Sulik, B., Juhász, Z., Rácz, R., Biri, S., Kaňuchová, Z., Ioppolo, S., Sivaraman, B., McCullough, R. W. & Mason, N. J. (2024). A systematic mid-infrared spectroscopic study of thermally processed H₂S ices. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 319, Artikel 124567. https://doi.org/10.1016/j.saa.2024.124567

Brix, F., Verner Christiansen, M. P. & Hammer, B. (2024). Cascading symmetry constraint during machine learning-enabled structural search for sulfur-induced Cu(111)- ( 43 × 43 ) surface reconstruction. Journal of Chemical Physics, 160(17), Artikel 174107. https://doi.org/10.1063/5.0201421

Noble, J. A., Fraser, H. J., Smith, Z. L., Dartois, E., Boogert, A. C. A., Cuppen, H. M., Dickinson, H. J., Dulieu, F., Egami, E., Erkal, J., Giuliano, B. M., Husquinet, B., Lamberts, T., Maté, B., McClure, M. K., Palumbo, M. E., Shimonishi, T., Sun, F., Bergner, J. B. ... Urso, R. G. (2024). Detection of the elusive dangling OH ice features at ~2.7 μm in Chamaeleon I with JWST NIRCam. Nature Astronomy, 8(9), 1169-1180. https://doi.org/10.1038/s41550-024-02307-7

Christiansen, M. P. V., Ronne, N. & Hammer, B. (2024). Efficient ensemble uncertainty estimation in Gaussian processes regression. Machine Learning: Science and Technology, 5(4), Artikel 045029. https://doi.org/10.1088/2632-2153/ad8984

Mifsud, D. V., Góbi, S., Herczku, P., Sulik, B., Juhász, Z., Ioppolo, S., Mason, N. J. & Tarczay, G. (2024). Electron Irradiation of Crystalline Nitrous Oxide Ice at Low Temperatures: Applications to Outer Solar System Planetary Science.

Rønne, N., Aspuru-Guzik, A. & Hammer, B. (2024). Generative diffusion model for surface structure discovery. Physical Review B, 110(23), Artikel 235427. https://doi.org/10.1103/PhysRevB.110.235427

Rocha, W. R. M., McClure, M. K., Sturm, J. A., Beck, T. L., Smith, Z. L., Dickinson, H., Sun, F., Egami, E., Boogert, A. C. A., Fraser, H. J., Dartois, E., Jimenez-Serra, I., Noble, J. A., Bergner, J., Caselli, P., Charnley, S. B., Chiar, J., Chu, L., Cooke, I. ... Linnartz, H. (2024). Ice inventory towards the protostar Ced 110 IRS4 observed with the James Webb Space Telescope. Results from the ERS Ice Age program.

Bergner, J. B., Sturm, J. A., Piacentino, E. L., McClure, M. K., Öberg, K. I., Boogert, A. C. A., Dartois, E., Drozdovskaya, M. N., Fraser, H. J., Harsono, D., Ioppolo, S., Law, C. J., Lis, D. C., McGuire, B. A., Melnick, G. J., Noble, J. A., Palumbo, M. E., Pendleton, Y. J., Perotti, G. ... van Dishoeck, E. F. (2024). JWST Ice Band Profiles Reveal Mixed Ice Compositions in the HH 48 NE Disk. Astrophysical Journal, 975(2), Artikel 166. https://doi.org/10.3847/1538-4357/ad79fc

Cuppen, H. M., Linnartz, H. & Ioppolo, S. (2024). Laboratory and Computational Studies of Interstellar Ices. Annual Review of Astronomy and Astrophysics, 62(1), 243–286. https://doi.org/10.1146/annurev-astro-071221-052732

Simonsen, F. D. S., Jaganathan, R., Palotás, J., Tang, Z., Hammer, B., Oomens, J. & Hornekær, L. (2024). Molecular Hydrogen Formation via Vibrational Excitation of Partially Superhydrogenated Pyrenes. Astrophysical Journal, 972(1), Artikel 42. https://doi.org/10.3847/1538-4357/ad5bd8

Jensen, S., Cheula, R., Hedevang, M., Andersen, M. & Lauritsen, J. V. (2024). Role of Cu Oxide and Cu Adatoms in the Reactivity of CO₂ on Cu(110). Angewandte Chemie - International Edition, 63(33), Artikel e202405554. https://doi.org/10.1002/anie.202405554

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

Mifsud, D. V., Kaňuchová, Z., Herczku, P., Juhász, Z., Kovács, S. T. S., Lakatos, G., Rahul, K. K., Rácz, R., Sulik, B., Biri, S., Rajta, I., Vajda, I., Ioppolo, S., McCullough, R. W. & Mason, N. J. (2024). Sulphur ion implantation into O₂, CO, and CO₂ ices: Implications for the formation of sulphur-bearing molecules in the Kuiper Belt. Icarus, 411, Artikel 115926. https://doi.org/10.1016/j.icarus.2023.115926

Schrauwen, J. G. M., Cuppen, H. M., Ioppolo, S. & Redlich, B. (2024). The effect of dilution on the energy dissipation in water interstellar ice analogues: Probed by infrared irradiation. Astronomy and Astrophysics, 691, Artikel A209. https://doi.org/10.1051/0004-6361/202451474

Cheula, R., Tran, T. A. M. Q. & Andersen, M. (2024). Unraveling the Effect of Dopants in Zirconia-Based Catalysts for CO₂ Hydrogenation to Methanol. ACS Catalysis, 14(17), 13126-13135. https://doi.org/10.1021/acscatal.4c03206

Rønne, Nikolaj, et al., Generative diffusion model for surface structure discovery Physical Review B (2024) 10.1103/PhysRevB.110.235427

Christiansen, Mads-Peter Verner, et al., Efficient ensemble uncertainty estimation in Gaussian processes regression Machine Learning: Science and Technology (2024) 10.1088/2632-2153/ad8984

van Gelder, M. L., et al., JWST Observations of Young protoStars (JOYS): Overview of gaseous molecular emission and absorption in low-mass protostars Astronomy and Astrophysics (2024) 10.1051/0004-6361/202451967

Brunken, N. G. C., et al., JOYS+ study of solid-state 12C/13C isotope ratios in protostellar envelopes: Observations of CO and CO2 ice with the James Webb Space Telescope Astronomy and Astrophysics (2024) 10.1051/0004-6361/202451794

Bergner, Jennifer B., et al., JWST Ice Band Profiles Reveal Mixed Ice Compositions in the HH 48 NE Disk The Astrophysical Journal (2024) 10.3847/1538-4357/ad79fc

Schrauwen, J. G. M., et al., The effect of dilution on the energy dissipation in water interstellar ice analogues: Probed by infrared irradiation Astronomy and Astrophysics (2024) 10.1051/0004-6361/202451474

Jang, Hyerin, et al., Dust mineralogy and variability of the inner PDS 70 disk: Insights from JWST/MIRI MRS and Spitzer IRS observations Astronomy and Astrophysics (2024) 10.1051/0004-6361/202451589

Caratti o Garatti, A., et al., JWST Observations of Young protoStars (JOYS): HH211: Textbook case of a protostellar jet and outflow Astronomy and Astrophysics (2024) 10.1051/0004-6361/202451350

Rubinstein, Adam E., et al., IPA: Class 0 Protostars Viewed in CO Emission Using JWST The Astrophysical Journal (2024) 10.3847/1538-4357/ad6b92

Mifsud, Duncan V., et al., A systematic mid-infrared spectroscopic study of thermally processed H2S ices Spectrochimica Acta Part A: Molecular Spectroscopy (2024) 10.1016/j.saa.2024.124567

Chen, Y., et al., JOYS+: The link between the ice and gas of complex organic molecules: Comparing JWST and ALMA data of two low-mass protostars Astronomy and Astrophysics (2024) 10.1051/0004-6361/202450706

Santos, J. C., et al., Formation of carbonyl sulfide (OCS) via SH radicals in interstellar CO-rich ice under dense cloud conditions Astronomy and Astrophysics (2024) 10.1051/0004-6361/202451368

Rácz, R., et al., AQUILA: A laboratory facility for the irradiation of astrochemical ice analogs by keV ions Review of Scientific Instruments (2024) 10.1063/5.0207967

Noble, J. A., et al., Detection of the elusive dangling OH ice features at 2.7 μm in Chamaeleon I with JWST NIRCam Nature Astronomy (2024) 10.1038/s41550-024-02307-7

Simonsen, Frederik Doktor S., et al., Molecular Hydrogen Formation via Vibrational Excitation of Partially Superhydrogenated Pyrenes The Astrophysical Journal (2024) 10.3847/1538-4357/ad5bd8

Temmink, Milou, et al., MINDS: The DR Tau disk: II. Probing the hot and cold H2O reservoirs in the JWST-MIRI spectrum Astronomy and Astrophysics (2024) 10.1051/0004-6361/202450355

Santos, Julia C., et al., SO2 and OCS toward high-mass protostars: A comparative study of ice and gas Astronomy and Astrophysics (2024) 10.1051/0004-6361/202450736

Kanwar, Jayatee, et al., MINDS. Hydrocarbons detected by JWST/MIRI in the inner disk of Sz28 consistent with a high C/O gas-phase chemistry Astronomy and Astrophysics (2024) 10.1051/0004-6361/202450078

Sturm, J. A., et al., A JWST/MIRI analysis of the ice distribution and polycyclic aromatic hydrocarbon emission in the protoplanetary disk HH 48 NE Astronomy and Astrophysics (2024) 10.1051/0004-6361/202450865

Grant, Sierra L., et al., MINDS: A multi-instrument investigation into the molecule-rich JWST-MIRI spectrum of the DF Tau binary system Astronomy and Astrophysics (2024) 10.1051/0004-6361/202450768

Slavicinska, Katerina, et al., JWST detections of amorphous and crystalline HDO ice toward massive protostars Astronomy and Astrophysics (2024) 10.1051/0004-6361/202449785

Slavensky, Andreas Møller & Hammer, Bjørk, Accelerating structure search using atomistic graph-based classifiers Journal of Chemical Physics (2024) 10.1063/5.0207801

Nazari, P., et al., Correlations among complex organic molecules around protostars: Effects of physical structure Astronomy and Astrophysics (2024) 10.1051/0004-6361/202347033

Franceschi, Riccardo, et al., MINDS: Mid-infrared atomic and molecular hydrogen lines in the inner disk around a low-mass star Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348034

Tychoniec, Łukasz, et al., JWST Observations of Young protoStars (JOYS). Linked accretion and ejection in a Class I protobinary system Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348889

Chuang, K. -J., et al., Formation of N-bearing complex organic molecules in molecular clouds: Ketenimine, acetonitrile, acetaldimine, and vinylamine via the UV photolysis of C2H2 ice Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348890

Nazari, P., et al., ALMA view of the L1448-mm protostellar system on disk scales: CH3OH and H13CN as new disk wind tracers Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348676

Temmink, Milou, et al., MINDS: The DR Tau disk. I. Combining JWST-MIRI data with high-resolution CO spectra to characterise the hot gas Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348911

Nazari, P., et al., Hunting for complex cyanides in protostellar ices with the JWST. A tentative detection of CH3CN and C2H5CN Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348695

Nazari, P., et al., A deep search for large complex organic species toward IRAS16293-2422 B at 3 mm with ALMA Astronomy and Astrophysics (2024) 10.1051/0004-6361/202347832

Henning, Thomas, et al., MINDS: The JWST MIRI Mid-INfrared Disk Survey Publications of the Astronomical Society of the Pacific (2024) 10.1088/1538-3873/ad3455

Brix, Florian, et al., Cascading symmetry constraint during machine learning-enabled structural search for sulfur-induced Cu(111)-<inline-formula><mml:math display="inline" overflow="scroll"><mml:mrow><mml:mo stretchy="false">(</mml:mo><mml:mrow><mml:msqrt><mml:mrow><mml:mn>43</mml:mn></mml:mrow></mml:msqrt><mml:mo>×</mml:mo><mml:msqrt><mml:mrow><mml:mn>43</mml:mn></mml:mrow></mml:msqrt></mml:mrow><mml:mo stretchy="false">)</mml:mo></mml:mrow></mml:math></inline-formula> surface reconstruction Journal of Chemical Physics (2024) 10.1063/5.0201421

Brunken, Nashanty G. C., et al., JWST observations of 13CO2 ice. Tracing the chemical environment and thermal history of ices in protostellar envelopes Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348718

Dartois, E., et al., Spectroscopic sizing of interstellar icy grains with JWST Nature Astronomy (2024) 10.1038/s41550-023-02155-x

Mifsud, Duncan V., et al., Sulphur ion implantation into O2, CO, and CO2 ices: Implications for the formation of sulphur-bearing molecules in the Kuiper Belt Icarus (2024) 10.1016/j.icarus.2023.115926

Samarth, P., et al., Pulsed ion deflection to overcome detector saturation in cryogenic ice sampling Review of Scientific Instruments (2024) 10.1063/5.0186448

Schwarz, Kamber R., et al., MINDS. JWST/MIRI Reveals a Dynamic Gas-rich Inner Disk inside the Cavity of SY Cha The Astrophysical Journal (2024) 10.3847/1538-4357/ad1393

van Gelder, M. L., et al., JOYS+: Mid-infrared detection of gas-phase SO2 emission in a low-mass protostar. The case of NGC 1333 IRAS 2A: Hot core or accretion shock? Astronomy and Astrophysics (2024) 10.1051/0004-6361/202348118

Rocha, W. R. M., et al., Water ice: Temperature-dependent refractive indexes and their astrophysical implications Astronomy and Astrophysics (2024) 10.1051/0004-6361/202347437

2023

Sortér efter: Dato | Forfatter | Titel

Sturm, J. A., McClure, M. K., Beck, T. L., Harsono, D., Bergner, J. B., Dartois, E., Boogert, A. C. A., Chiar, J. E., Cordiner, M. A., Drozdovskaya, M. N., Ioppolo, S., Law, C. J., Linnartz, H., Lis, D. C., Melnick, G. J., McGuire, B. A., Noble, J. A., Oberg, K. I., Palumbo, M. E. ... Van Dishoeck, E. F. (2023). 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, 679, Artikel A138. https://doi.org/10.1051/0004-6361/202347512

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

Cassidy, A., McCoustra, M. R. S. & Field, D. (2023). A Spontaneously Electrical State of Matter. Accounts of Chemical Research, 56(14), 1909-1919. https://doi.org/10.1021/acs.accounts.3c00094

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

Kløve, M., Sommer, S., Iversen, B. B., Hammer, B. & Dononelli, W. (2023). A Machine-Learning-Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory. Advanced Materials, 35(13), Artikel 2208220. https://doi.org/10.1002/adma.202208220

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

Shingledecker, C. N., Vogt-Geisse, S., Mifsud, D. V. & Ioppolo, S. (2023). Chemistry on interstellar dust grains. I Astrochemical Modeling: Practical Aspects of Microphysics in Numerical Simulations (s. 71-115). Elsevier. https://doi.org/10.1016/B978-0-32-391746-9.00011-0

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

Rosa, C. A., Bergantini, A., Herczku, P., Mifsud, D. V., Lakatos, G., Kovács, S. T. S., Sulik, B., Juhász, Z., Ioppolo, S., Quitián-Lara, H. M., Mason, N. J. & Lage, C. (2023). Infrared Spectral Signatures of Nucleobases in Interstellar Ices I: Purines. Life, 13(11), Artikel 2208. https://doi.org/10.3390/life13112208

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

Andersen, M. (2023). Machine learning speeds up search for surface structure. Nature Computational Science, 3(12), 1009-1010. https://doi.org/10.1038/s43588-023-00575-3

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

Mifsud, D. V., Herczku, P., Sulik, B., Juhász, Z., Vajda, I., Rajta, I., Ioppolo, S., Mason, N. J., Strazzulla, G. & Kaňuchová, Z. (2023). Proton and Electron Irradiations of CH₄:H₂O Mixed Ices. Atoms, 11(2), Artikel 19. https://doi.org/10.3390/atoms11020019

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 (A&A), 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 disk 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 (A&A), 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 (A&A), 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

Sortér efter: Dato | Forfatter | Titel

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

Revideret 20.03.2025

Karin Vittrup

Institut for Fysik og Astronomi

Center for Interstellar Catalysis

Publications

2024

2023

2022

2021

2020