Martin Rahm

2023

A Density Functional Theory for the Average Electron Energy

Experimental quantum chemistry and chemical reactivity (Chapter 17)

2023

Reference-State Error Mitigation: A Strategy for High Accuracy Quantum Computation of Chemistry

2023

A self-standing three-dimensional covalent organic framework film

2023

Crossroads at the Origin of Prebiotic Chemical Complexity: Hydrogen Cyanide Product Diversification

2023

Electronegativity at the Shock Front

2023

Accelerating variational quantum eigensolver convergence using parameter transfer

2022

Electronegativity Equilibration

2021

Palladium-catalyzed stereoselective domino arylation-acylation: an entry to chiral tetrahydrofluorenone scaffolds

2021

In-Situ Electronegativity and the Bridging of Chemical Bonding Concepts

2021

Relating atomic energy, radius and electronegativity through compression

2021

The Beginning of HCN Polymerization: Iminoacetonitrile Formation and Its Implications in Astrochemical Environments

2021

Benchmarking the variational quantum eigensolver through simulation of the ground state energy of prebiotic molecules on high-performance computers

2021

Experimental Quantum Chemistry: A Hammett-inspired Fingerprinting of Substituent Effects

2021

A Highly Conductive All-Carbon Linked 3D Covalent Organic Framework Film

Non-Bonded Radii of the Atoms Under Compression

2020

DBU-Catalyzed Ring-Opening and Retro-Claisen Fragmentation of Dihydropyranones

Exploring the Limits of Transition-Metal Fluorination at High Pressures

2020

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

2020

Palladium Catalyzed Stereoselective Arylation of Biocatalytically Derived Cyclic 1,3-Dienes: Chirality Transfer via a Heck-Type Mechanism

2020

Can polarity-inverted membranes self-assemble on Titan?

Electronegativity Seen as the Ground-State Average Valence Electron Binding Energy

ELECTRON CONFIGURATION AND ELECTRONEGATIVITY OF THE ATOMS UNDER COMPRESSION

Squeezing All Elements in the Periodic Table: Electron Configuration and Electronegativity of the Atoms under Compression

2019

A hypervalent and cubically coordinated molecular phase of IF8 predicted at high pressure

Nine questions on energy decomposition analysis

Electron configuration and electronegativity of the atoms under compression

Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model

Trifluoromethyl anion (CF3-): What we do and do not know

Generalized collision operator for fast electrons interacting with partially ionized impurities

Difluoromethyl group, a hydrogen bond donor

Dinitramidoborates, a Fascinating Case of Competing Oxygen and Nitrogen Donors and Tautomerism

Ternary Gold Hydrides: Routes to Stable and Potentially Superconducting Compounds

CF2H, a Hydrogen Bond Donor

Misconceptions on fluoronium ions and hypervalent fluorine cations

Cesium's off-the-map valence orbital

Protonation of Nitramines: Where does the Proton go

The Nucleophilicity of Persistent α-Monofluoromethide Anions.

Polymorphism and electronic structure of polyimine and its potential significance for prebiotic chemistry on Titan

Atomic and Ionic Radii of Elements 1-96

A co-crystal between benzene and ethane: a potential evaporate material for Saturn’s moon Titan

Distinguishing Bonds

Syntheses of Diphenylaminodiazidophosphane and Diphenylaminofluoroazidophosphane

Toward an Experimental Quantum Chemistry: Exploring a New Energy Partitioning

A Chemically Meaningful Measure of Electron Localization.

Ammonia-(Dinitramido)boranes: High-Energy-Density Materials.

Long-Lived Trifluoromethanide Anion: A Key Intermediate in Nucleophilic Trifluoromethylations.

Regioselective Acetylation of Diols and Polyols by Acetate Catalysis: Mechanism and Application.

Green Energetic Materials, Chapter 2: "Theoretical Design of Green Energetic Materials: Predicting Stability, Detection, Synthesis and Performance"

Synthesis and Characterization of Fluorodinitroamine, FN(NO2)2.

The Trifluoromethyl Group as a Conformational Stabilizer and Probe: Conformational Analysis of Cinchona Alkaloid Scaffolds.

Nitryl Cyanide, NCNO2.

Green Energetic Materials, Chapter 7: "Green propellants Based on Dinitramide Salts: Mastering Stability and Chemical Compatibility Issues"

Quantifying the Nature of Lone Pair Domains.

H-Bonding Activation in Highly Regioselective Acetylation of Diols.

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

Control of the ambident reactivity of the nitrite ion.

[BH3C(NO2)3]-: The First Room-Temperature Stable (Trinitromethyl)borate.

inary 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

Rocket Scientist for a Day: Investigating Alternatives for Chemical Propulsion

The Molecular Surface Structure of Ammonium and Potassium Dinitramide: A Vibrational Sum Frequency Spectroscopy and Quantum Chemical Study.

On the Nature of C-H⋅⋅⋅F-C Interactions in Hindered CF3-C(sp3) Bond Rotations

Experimental Detection of Trinitramide, N(NO2)3.

Design of an ammonium dinitramide compatible polymer matrix.

On the Anomalous Decomposition and Reactivity of Ammonium and Potassium Dinitramide.

Kinetic Stability and Propellant Performance of Green Energetic Materials

Diastereoselective One-Pot Tandem Synthesis of 3-Substituted Isoindolinones: A Mechanistic Investigation.

The anomalous solid state decomposition of ammonium dinitramide: a matter of surface polarization

Tri-block copolymers of polyethylene glycol and hyperbranched poly-3-ethyl-3-(hydroxymethyl)oxetane through cationic ring opening polymerization.

Phosphine-catalyzed disulfide metathesis.

Supramolecular Control in Carbohydrate Epimerization: Discovery of a New Anion Host-Guest System.

Novel 1,3-dipolar cycloadditions of dinitraminic acid: Implications for the chemical stability of ammonium dinitramide

Dinitraminic acid (HDN) isomerization and self-decomposition revisited