Publications
2023 2022 2021 2020 2019 2018 2017 2016 2015 2014 2013 2012 2011 2010 2009 2008
2023
73. Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
W. Dobrautz, I. O. Sokolov, K. Liao, P. López Ríos, M. Rahm, A. Alavi, I. Tavernelli
arXiv:2303.02007, 2023
72. Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry
P. Lolur, M. Skogh, W. Dobrautz, C. Warren, J. Biznárová, A. Osman, G. Tancredi, G. Wendin, J. Bylander, M. Rahm
J. Chem. Theory Comput. 2023, (previously arXiv:2203.14756)
71. A Density Functional Theory for the Average Electron Energy
S. Racioppi, P. Lolur, P. Hyldgaard, M. Rahm
J. Chem. Theory Comput. 2023, https://doi.org/10.1021/acs.jctc.2c00899 (previously 10.26434/chemrxiv-2022-22s75-v2)
70. A self-standing three-dimensional covalent organic framework film
Y. Yang, Y. Chen, F. Izquierdo-Ruiz, C. Schäfer, M. Rahm, K. Börjesson
Nature Commun. 2023, https://doi.org/10.1038/s41467-023-35931-4
2022
69. Electronegativity at the Shock Front
M. Rahm
Propellants Explos. Pyrotech., 2022, e202100306
68. Electronegativity Equilibration
F. Sessa, M. Rahm
J. Phys. Chem. A., 126, 32, 5472–5482, 2022
2021
67. In Situ Electronegativity and the Bridging of Chemical Bonding Concepts
S. Racioppi, M. Rahm.
Chem. Eur. J. 27, 18156-18167, 2021
66. A Highly Conductive All-Carbon Linked 3D Covalent Organic Framework Film
Y. Yang, S. Mallik, F. Izquierdo-Ruiz, C. Schäfer, X. Xing, M. Rahm, K. Börjesson
Small. 17, 2103152, 2021
65. The Beginning of HCN Polymerization: Iminoacetonitrile Formation and Its Implications in Astrochemical Environments
H. Sandström, M. Rahm
ACS Earth Space Chem. 5, 2152−2159, 2021
64. Benchmarking the Variational Quantum Eigensolver through Simulation of the Ground State Energy of Prebiotic Molecules on High-Performance Computers
P. Lolur, M. Rahm, M. Skogh, L. García-Álvarez, G. Wendin
AIP Conference Proceedings, 2362, 030005, 2021 (previously https://arxiv.org/abs/2010.13578)
63. Palladium-Catalyzed Stereoselective Domino Arylation-Acylation: An Entry to Chiral Tetrahydrofluorenone Scaffolds
P. Dunås, A. J. Paterson, G. Kociok-Köhn, M. Rahm, S. E. Lewis, N. Kann
Chem. Commun, 57, 6518-6521, 2021
62. Relating Atomic Energy, Radius and Electronegativity Through Compression
M. Rahm, P. Erhart, R. Cammi
Chem. Sci, 12, 2397-2403, 2021
61. Experimental Quantum Chemistry: a Hammett‐inspired Fingerprinting of Substituent Effects
F. Sessa, M. Olsson, F. Söderberg, F. Wang, M. Rahm
Chem. Phys. Chem, 22, 569-576, 2021
2020
60. Non‐bonded Radii of the Atoms Under Compression
M. Rahm, M. Ångqvist, J. M. Rahm, P. Erhart, R. Cammi
Chem. Phys. Chem. 21, 2441-2453, 2020
59. DBU‐Catalyzed Ring‐Opening and Retro‐Claisen Fragmentation of Dihydropyranones
A. Axelsson, E. Hammarvid, M. Rahm, H. Sundén
Eur. J. Org. Chem., 33, 5436-5444, 2020
58. Varying Electronic Configurations in Compressed Atoms: From the Role of the Spatial Extension of Atomic Orbitals to the Change of Electronic Configuration as an Isobaric Transformation
R. Cammi, M. Rahm, R. Hoffmann, N. W. Ashcroft
J. Chem. Theory Comput. 16, 5047–5056, 2020
57. The Astrobiology of Titan
J. I. Lunine, M. K. Cable, C. R. Glein, S. M. Hörst, M. Rahm, In Planetary Astrobiology (V. Meadows et al., eds.), 2020, pp. 247–266. Univ. of Arizona, Tucson, DOI: 10.2458/azu_uapress_9780816540068-ch010.
56. Exploring the Limits of Transition Metal Fluorination at High Pressures
J. Lin, X. Du, M. Rahm, H. Yu, H. Xu, G. Yang
Angew. Chem., Int. Ed. 59, 9155-9162, 2020
55. Palladium Catalyzed Stereospecific Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism
A. J. Paterson, P. Dunås, M. Rahm, P. Norrby, G. Kociok-Kohn, S. E. Lewis, N. Kann.
Org. Lett, 22, 2464-2469, 2020
54. Can Polarity-inverted Membranes Self-Assemble on Titan?
H. Sandström, M. Rahm
Sci. Adv. 6, eaax0272, 2020
2019
53. Nine Question on Energy Decomposition Analysis
J. Andrés, P. W. Ayers, R. A. Boto, R. Carbó-Dorca, J. Cioslowskie, H. Chermettef, J Contreras-Garcia, D. L. Cooper, G. Frenking, C. Gatti, F. Heidar-Zadeh, L. Joubert, Á. Martın Pendás, E. Matito, István Mayer, A. Misquitta, Y. Mo, J. Pilmé, P. L. A. Popelier, M. Rahm, E. Ramos-Cordoba, P. Salvador, W. H. E. Schwarz, S. Shahbazian, B. Silvi, M. Sola, K. Szalewicz, V. Tognetti, F. Weinhold, É. Zins
J. Comp. Chem., 40, 2248-2283, 2019
52. Squeezing all Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression
M. Rahm, R. Cammi, N. W. Ashcroft, R. Hoffmann
J. Am. Chem. Soc.,141, 10253-10271, 2019
51. A Hypervalent and Cubically Coordinated Molecular Phase of IF8 Predicted at High Pressure
D. Luo, J. Lv, F. Peng, Y. Wang, G. Yang, M. Rahm, Y. Ma
Chem. Sci., 10, 2543-2550, 2019
50. Electronegativity Seen as the Ground State Average Valence Electron Binding Energy
M. Rahm, T. Zeng, R. Hoffmann
J. Am. Chem. Soc, 141,342-351, 2019
2018
49. Generalized collision operator for fast electrons interacting with partially ionized impurities
L. Hesslow, O. Embréus, M. Hoppe, T. C. DuBois, G. Papp, M. Rahm, T. Fülöp
J. Plasma Phys., 84, 905840605, 2018
48. Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model
R. Cammi, B. Chen, M. Rahm
J. Comp. Chem., 39, 2243-2250, 2018
2017
47. Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds.
M. Rahm, R. Hoffmann, N. W. Ashcroft
J. Am. Chem. Soc. 139, 8740-8751, 2017
46. Cesium’s off-the-map valence orbital
M. Goesten, M. Rahm, M. Bickelhaupt, E. Hensen
Angew. Chem. Int. Ed., 56, 9772-9776, 2017
45. Dinitramidoborates, a Fascinating Case of Competing Oxygen and Nitrogen Donors and Tautomerism
G. Bélanger-Chabot, M. Rahm, R. Haiges, K. O. Christe
Angew. Chem. Int. Ed., 56, 10881-10885, 2017
44. Misconceptions on fluoronium ions and hypervalent fluorine cations
K. O. Christe, R. Haiges, M. Rahm, D. A. Dixon, M. Vasiliu
J. Flourine Chem. 204, 6-10, 2017
43. Protonation of Nitramines: Where does the Proton go?
T. Saal, M. Rahm, K. O. Christe, R. Haiges
Angew. Chem. Int. Ed., 56, 598-9591, 2017
42. CF2H, a Hydrogen Bond Donor
C. D. Sessler, M. Rahm, S. Becker, J. M. Goldberg, F. Wang, S. J. Lippard
J. Am. Chem. Soc. 139, 9325-9332, 2017
2016
41. Atomic and Ionic Radii of Elements 1-96
M. Rahm, R. Hoffmann, N.W. Ashcroft
Chem. Eur. J. 22, 14625-14632, 2016
40. Polymorphism and Electronic Structure of Polyimine and its Potential Significance for Prebiotic Chemistry on Titan
M. Rahm, J. I. Lunine, D. A. Usher, D. Shalloway
PNAS, 113, 8121-8126, 2016
39. On the Nucleophilicity of Persistent α-Monofluoromethide Anions
Z. Zhang, Ángel Puente, F. Wang, M. Rahm, Y. Mei, H. Mayr, G. K. S. Prakash
Angew. Chem. Int. Ed., 55, 12845-12849, 2016
38. A co-crystal between benzene and ethane, an potential evaporite material for Saturn’s moon Titan.
H. E. Maynard-Casely, R. Hodyss, M. L. Cable, T. H. Vub, M. Rahm
IUCrJ, 3, doi:10.1107/S2052252516002815, 2016
37. Distinguishing Bonds
M. Rahm, R. Hoffmann
J. Am. Chem. Soc., 138, 3731-3744, 2016
2015
36. Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning
M. Rahm, R. Hoffmann
J. Am. Chem. Soc., 137, 10282–10291, 2015
35. Syntheses of Diphenylaminodiazidophosphane and Diphenylaminofluoroazidophosphane
W. W. Wilson, A. J. Clough, R. Haiges, M. Rahm, K. O. Christe
Inorg. Chem. 54, 11859-11867. 2015
34. Ammonia–(Dinitramido)boranes: High-Energy-Density Materials
G. Bélanger-Chabot, M. Rahm, R. Haiges, K. O. Christe
Angew. Chem. Int. Ed. 54, 11730-11734, 2015
33. A Chemically Meaningful Measure of Electron Localization
M. Rahm
J. Chem. Theory Comput. 11, 3617-3628, 2015
32. Synthesis and Characterization of Fluorodinitroamine, FN(NO2)2
K. O. Christe, W. W. Wilson, G. Bélanger-Chabot, R. Haiges, J. A. Boatz, M. Rahm, G. K. S. Prakash, T. Saal, M. Hopfinger
Angew. Chem. Int. Ed. 54, 1316-1320, 2015
2014
31. Long-Lived Trifluoromethanide Anion: A Key Intermediate in Nucleophilic Trifluoromethylations
G. K. S. Prakash, F. Wang, Z. Zhang, R. Haiges, M. Rahm, K. O. Christe, T. Mathews, G. A. Olah
Angew. Chem. Int. Ed. 53, 11575-11578, 2014
30. Regioselective Acetylation of Diols and Polyols by Acetate Catalysis: Mechanism and Application
B. Ren, M. Rahm, X. Zhang, Y. Zhou, H. Dong
J. Org. Chem. 79, 8134-8142, 2014
29. The Trifluoromethyl Group as a Conformational Stabilizer and Probe: Conformational Analysis of Cinchona Alkaloid Scaffolds
G. K. S. Prakash, F. Wang, M. Rahm, Z. Zhang, C. Ni, J. Shen, G. A. Olah
J. Am. Chem. Soc. 136, 10418-10431, 2014
28. Nitryl Cyanide, NCNO2
M. Rahm, G. Bélanger-Chabot, R. Haiges, K. O. Christe
Angew. Chem. Int. Ed. 53, 6893-6897, 2014
27. Stereoselective Synthesis of Fluoroalkenoates and Fluorinated Isoxazolidinones: N-Substituents Governing the Dual Reactivity of Nitrones
G. K. S. Prakash, Z. Zhang, F. Wang, M. Rahm, C. Ni, M. Iuliucci, R. Haiges, G. A. Olah
Chem. Eur. J, 20, 831-838, 2014
26. Theoretical Design of Green Energetic Materials: Predicting Stability, Detection, Synthesis and Performance
T. Brinck, M. Rahm
Green Energetic Materials, Chapter 2, pp. 15-39 (John Wiley & Sons Ltd), ISBN: 978-1-119-94129-3, 2014
25. Green Propellants Based on Dinitramide Salts: Mastering Stability and Chemical Compatibility Issues
M. Rahm, T. Brinck
Green Energetic Materials, Chapter 7, pp. 179-201, (John Wiley & Sons Ltd), ISBN: 978-1-119-94129-3, 2014
2013
24. H-bonding Activation in Highly Regioselective Acetylation of Diols
Y. Zhou, M. Rahm, B. Wu, X. Zhang, B. Ren, H. Dong
J. Org. Chem., 78, 11618-11622, 2013
23. Quantifying the Nature of Lone Pair Domains
M. Rahm, K. O. Christe
ChemPhysChem, 14, 3714-3725, 2013
22. [BH3C(NO2)3]–: The First Room-Temperature Stable (Trinitromethyl)borate
G. Bélanger-Chabot, M. Rahm, R. Haiges, K. O. Christe
Angew. Chem. Int. Ed. 52, 11002-11006, 2013
21. Control of the Ambident Reactivity of the Nitrite Ion
H. Dong, M. Rahm, N. Thota, L. Deng, T. Brinck, O. Ramström
Org. Biomol. Chem. 11, 648-653, 2013
20. Unprecedented Conformational Variability in Main Group Inorganic Chemistry: the Tetraazidoarsenite and Antimonite Salts A+[M(N3)4]– (A = NMe4, PPh4, (Ph3P)2N; M = As, Sb), Five Similar Salts, Five Different Anion Structures
R. Haiges, M. Rahm, K. O. Christe
Inorg. Chem. 52, 402-414, 2013
19. The Quest for the Missing Energetic Building-Block Nitryl Cyanide, NCNO2
M. Rahm, G., Bélanger-Chabot, R. Haiges, K. O. Christe
Proceedings of the 39th International Pyrotechnics Seminar, Valencia [printed young scientist award contribution], 2013
2012
18. Rocket Scientist for a Day: Investigating Alternatives for Chemical Propulsion
M. Angelin, M. Rahm, E. Gabrielsson, L. Gumaelius
J. Chem. Educ. 89, 1301, 2012
17. Binary Group 15 Polyazides. Structural Characterization of [Bi(N3)4]–, [Bi(N3)5]2-, [bipy·Bi(N3)5]2-, [Bi(N3)6]3-, bipy·As(N3)3, bipy·Sb(N3)3, and [(bipy)2·Bi(N3)3]2 and on the Lone Pair Activation of Valence Electrons
R. Haiges, M. Rahm, D. A. Dixon, E. G. Garner III, K. O. Christe
Inorg. Chem. 51, 1127, 2012
2011
16. On the Nature of C-H···F-C Interactions in Hindered CF3-C(sp3) Bond Rotations
G. K. S. Prakash, F. Wang, M. Rahm, J. Shen, C. Ni, R. Haiges, G. A. Olah
Angew. Chem. Int. Ed. 50, 11761, 2011
15. The Molecular Surface Structure of Ammonium and Potassium Dinitramide: A Vibrational Sum Frequency Spectroscopy and Quantum Chemical Study
M. Rahm, E. Tyrode, T. Brinck, C. M. Johnson
J. Phys. Chem. C. 115, 10588, 2011
14. Design of an Ammonium Dinitramide Compatible Polymer Matrix
M. Rahm, E. Malmström, C. Eldsäter
J. Appl. Pol. Sci. 122, 1-11, 2011
13. Experimental Detection of Trinitramide, N(NO2)3
M. Rahm, S. V. Dvinskikh, I. Furó, T. Brinck
Angew. Chem. Int. Ed. 50, 1145, 2011
2010
12. Green Propellants (PhD Thesis)
M. Rahm
E-print Stockholm, ISBN 978-91-7415-758-1, 2010
11. Diastereoselective One-Pot Tandem Synthesis of 3-Substituted Isoindolinones: a Mechanistic Investigation
M. Angelin, M. Rahm, A. Fisher, T. Brinck, O. Ramström
J. Org. Chem. 75, 5882, 2010
10. Kinetic Stability and Propellant Performance of Green Energetic Materials
M. Rahm, T. Brinck
Chem. Eur. J. 16, 6590, 2010
9. On the Anomalous Decomposition and Reactivity of Ammonium and Potassium Dinitramide
M. Rahm, T. Brinck
J. Phys. Chem. A, 114, 2845, 2010
8. Envisioning New High Energy Density Materials: Stability, Detection and Performance
M. Rahm, T. Brinck
Proceedings of the 41st International Annual Conference of ICT, Karlsruhe, 2010
2009
7. Tri-Block Copolymers of Polyethylene Glycol and Hyperbranched Poly-3-ethyl-(hydroxymethyl)oxetane Through Cationic Ring Opening Polymerization
M. Rahm, R. Westlund , C. Eldsäter, E. Malmström
J. Polym. Sci. Part A: Polym. Chem., 47, 6191, 2009
6. The Anomalous Solid State Decomposition of Ammonium Dinitramide: A Matter of Surface Polarization
M. Rahm, T. Brinck
Chem. Commun., 20, 2896, 2009
5. On the Solid-State Decomposition of Ammonium Dinitramide
M. Rahm, M. Johnson, E. Tyrode, T. Brinck
Proceedings of the 40st International Annual Conference of ICT, Karlsruhe, 2009
2008
4. Phosphine-Catalyzed Disulfide Metathesis
R. Caraballo, M. Rahm, P. Vongvilai, T. Brinck, O. Ramström
Chem. Commun., 48, 6603, 2008
3. Supramolecular Control in Carbohydrate Epimerization: Discovery of a New Anion Host-Guest System
H. Dong, M. Rahm, T. Brinck, O. Ramström
J. Am. Chem. Soc., 130, 15270, 2008
2. Dinitraminic acid (HDN) Isomerization and Self-Decomposition Revisited
M. Rahm and T. Brinck
Chem. Phys., 348, 53, 2008
1. Novel 1,3-Dipolar Cycloadditions of Dinitraminic Acid: Implications for the Chemical Stability of Ammonium Dinitramide
M. Rahm and T. Brinck
J. Phys. Chem. A, 112, 2456, 2008
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