2023  2022  2021  2020  2019    2018    2017    2016    2015    2014    2013    2012    2011    2010    2009    2008


75. Experimental quantum chemistry and chemical reactivity
M. Rahm, In Chemical Reactivity, Volume 1: Theories and Principles (S Kaya et al., eds.), 2023, pp. 483–499. Elsevier

74. Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
H. Sandström, M. Rahm
J. Phys. Chem. A., 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. 19, 783–789, 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. 19, 799–807, 2023 (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. 220, 2023


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


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

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


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


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


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


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


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


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


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


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


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


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


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


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


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