Martin Rahm
Martin Rahm is passionate about theoretical predictions of stability, properties, and realistic routes to the synthesis of as of yet unknown materials. To this end, his group is developing frameworks and methods to further chemical thinking on topics such as chemical bonding, reactivity, chemistry under high pressure, and electronic structures of extended materials. Martin Rahm is also working on multidisciplinary origin-of-life-related questions in prebiotic chemistry and planetary science, focusing on understanding the chemical evolution of different organic polymers in the solar system. His research team is affiliated with the Wallenberg Centre for Quantum Technology (WACQT), and is developing algorithms for quantum computation of chemistry on Chalmers-build quantum processors.
Showing 82 publications
Diamondiyne: A 3D carbon allotrope with mixed valence hybridization
Dinitroacetylene: Can It be Made?
Membrane-Spanning Molecular Lengths as an Agnostic Biosignature
Quantifying Atomic Volume, Partial Charge, and Electronegativity in Condensed Phases
Lowering of the singlet-triplet energy gap via intramolecular exciton-exciton coupling
Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method
A Thermodynamic Landscape of Hydrogen Cyanide-Derived Molecules and Polymers
Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry
The electron density: a fidelity witness for quantum computation
A Density Functional Theory for the Average Electron Energy
Electronegativity at the Shock Front
Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification
A self-standing three-dimensional covalent organic framework film
Accelerating variational quantum eigensolver convergence using parameter transfer
Experimental quantum chemistry and chemical reactivity (Chapter 17)
Electronegativity Equilibration
Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects
In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts
Relating atomic energy, radius and electronegativity through compression
A Highly Conductive All-Carbon Linked 3D Covalent Organic Framework Film
Non-Bonded Radii of the Atoms Under Compression
DBU-Catalyzed Ring-Opening and Retro-Claisen Fragmentation of Dihydropyranones
Exploring the Limits of Transition-Metal Fluorination at High Pressures
Can polarity-inverted membranes self-assemble on Titan?
A hypervalent and cubically coordinated molecular phase of IF8 predicted at high pressure
Nine questions on energy decomposition analysis
Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy
ELECTRON CONFIGURATION AND ELECTRONEGATIVITY OF THE ATOMS UNDER COMPRESSION
Difluoromethyl group, a hydrogen bond donor
Generalized collision operator for fast electrons interacting with partially ionized impurities
Electron configuration and electronegativity of the atoms under compression
Trifluoromethyl anion (CF3-): What we do and do not know
Dinitramidoborates, a Fascinating Case of Competing Oxygen and Nitrogen Donors and Tautomerism
Protonation of Nitramines: Where does the Proton go
Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds
Misconceptions on fluoronium ions and hypervalent fluorine cations
Cesium's off-the-map valence orbital
Atomic and Ionic Radii of Elements 1-96
A co-crystal between benzene and ethane: a potential evaporate material for Saturn’s moon Titan
The Nucleophilicity of Persistent α-Monofluoromethide Anions.
Syntheses of Diphenylaminodiazidophosphane and Diphenylaminofluoroazidophosphane
Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning
Ammonia-(Dinitramido)boranes: High-Energy-Density Materials.
A Chemically Meaningful Measure of Electron Localization.
Synthesis and Characterization of Fluorodinitroamine, FN(NO2)2.
Regioselective Acetylation of Diols and Polyols by Acetate Catalysis: Mechanism and Application.
Long-Lived Trifluoromethanide Anion: A Key Intermediate in Nucleophilic Trifluoromethylations.
Control of the ambident reactivity of the nitrite ion.
H-Bonding Activation in Highly Regioselective Acetylation of Diols.
[BH3C(NO2)3]-: The First Room-Temperature Stable (Trinitromethyl)borate.
Quantifying the Nature of Lone Pair Domains.
Rocket Scientist for a Day: Investigating Alternatives for Chemical Propulsion
Design of an ammonium dinitramide compatible polymer matrix.
On the Nature of C-H⋅⋅⋅F-C Interactions in Hindered CF3-C(sp3) Bond Rotations
Experimental Detection of Trinitramide, N(NO2)3.
On the Anomalous Decomposition and Reactivity of Ammonium and Potassium Dinitramide.
Kinetic Stability and Propellant Performance of Green Energetic Materials
The anomalous solid state decomposition of ammonium dinitramide: a matter of surface polarization
Dinitraminic acid (HDN) isomerization and self-decomposition revisited
Phosphine-catalyzed disulfide metathesis.
Supramolecular Control in Carbohydrate Epimerization: Discovery of a New Anion Host-Guest System.
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Showing 7 research projects
Predicting Prebiotic Origins of Polypeptides and Solid-State Chemistry on Titan
Academic program of the IBM quantum network
Exploring Pressure for New Materials Discovery
Computational Astrobiology: The Rise of Macromolecules
Concepts and predictions for new high-pressure materials
Nya material med relevans för livets ursprung och planetforskning