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Proceedings of the National Academy of Sciences, ISSN 0027-8424, 10/2019, Volume 116, Issue 43, pp. 21416 - 21420
An unprecedented, spontaneous, and complete cleavage of the triple bond of N2 in the thermal reaction of 15N2 with Ta214N+ was observed experimentally by... 
Exchanging | Fourier transforms | Orbitals | Catalysts | Quantum chemistry | Metals | Cyclotron resonance | Mass spectroscopy | Organic chemistry | Ambient temperature | Chemical bonds | Ligands | Cleavage | Energy demand | Mass spectrometry | Electrons
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2019, Volume 25, Issue 56, pp. 12940 - 12945
The reactivity of the cationic metal‐carbon cluster FeC4+ towards methane has been studied experimentally using Fourier‐transform ion cyclotron resonance mass... 
methane activation | gas-phase reaction | quantum chemical calculation | hydrogen-atom transfer | metal carbide | Methane | Quantum chemistry | Hydrogen | Metals | Cyclotron resonance | Mass spectroscopy | Density | Carbon | Molecular chains | Organic chemistry | Hydrogen bonds | Mathematical analysis | Metal carbides | Computer applications | Localization | Mass spectrometry | Hydrogen ion concentration
Journal Article
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 12/2017, Volume 139, Issue 48, pp. 17201 - 17212
This Perspective discusses a story of one molecule (methane), a few metal-oxide cationic clusters (MOCCs), dopants, metal-carbide cations, oriented-electric... 
IRON(IV)-OXO COMPLEXES | SELECTIVE THERMAL-ACTIVATION | HYDROGEN-ATOM TRANSFER | ORGANOMETALLIC CHEMISTRY | VALENCE-BOND | 2-STATE REACTIVITY | CHEMICAL-REACTIVITY | HETEROGENEOUS CATALYSIS | CLOSED-SHELL | ELECTROSTATIC CATALYSIS | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2016, Volume 55, Issue 25, pp. 7257 - 7260
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 05/2015, Volume 21, Issue 21, pp. 7780 - 7789
Mission: impossible? DFT calculations show that the trends in the thermochemistry are very different for the activation of CO2 and CH4 mediated by... 
methane | thermodynamics | carbon dioxide | computational chemistry | kinetics | Methane | Computational chemistry | Thermodynamics | Kinetics | Carbon dioxide | Magnesium | Magnesium oxide | Zinc
Journal Article
Proceedings of the National Academy of Sciences of the United States of America, ISSN 0027-8424, 11/2018, Volume 115, Issue 46, pp. 11680 - 11687
In a full catalytic cycle, bare Ta2+ in the highly diluted gas phase is able to mediate the formation of ammonia in a Haber–Bosch-like process starting from N2... 
gas-phase catalysis | quantum chemical calculation | dinitrogen activation | hydrogen activation | ammonia synthesis | Physical Sciences
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 03/2016, Volume 22, Issue 13, pp. 4336 - 4339
The thermal reaction of [Ho(CH2S)]+ with toluene giving rise to [C6H5CHSHo]+ and CH4 has been investigated using Fourier‐transform ion cyclotron resonance... 
density functional calculations | C−H activation | gas-phase reactions | toluene | holmium complex | C-H activation | Sulfur | Ions | Methane | Hydrogen | Toluene | Cyclotron resonance | Fourier analysis | Mass spectroscopy | Carbon | Density | Functional anatomy | Mathematical analysis | Holmium | Density functional theory | Resonance | Cations | Ion exchange | Mass spectrometry
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 05/2016, Volume 22, Issue 21, pp. 7225 - 7228
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 03/2016, Volume 22, Issue 13, p. n/a
Gas‐Phase Reactions The thermal reaction of [Ho(CH2S)]+ with toluene giving rise to [C6H5CHSHo]+ and CH4 was investigated using Fourier‐transform ion cyclotron... 
density functional calculations | C−H activation | gas-phase reactions | toluene | holmium complex | Ions | Methane | Hydrogen | Toluene | Cyclotron resonance | Fourier analysis | Mass spectroscopy | Activation | Promotion | Ion exchanging | Energy | Mathematical analysis | Workers | Holmium | Resonance | Sulfur | Mass spectrometry | Bonding
Journal Article
Chemistry (Weinheim an der Bergstrasse, Germany), ISSN 0947-6539, 07/2019, Volume 25, Issue 56, pp. 12940 - 12945
The reactivity of the cationic metal-carbon cluster FeC towards methane has been studied experimentally using Fourier-transform ion cyclotron resonance mass... 
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2019, Volume 25, Issue 56, pp. 12852 - 12852
While the initial spin density at the terminal carbon atom of FeC4+ is rather low, in the course of forming an encounter complex with methane, a highly... 
methane activation | quantum chemical calculation | hydrogen-atom transfer | gas-phase reaction | metal carbide
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2019, Volume 25, Issue 56, pp. 12852 - 12852
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2017, Volume 56, Issue 1, pp. 413 - 416
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 08/2016, Volume 55, Issue 36, pp. 10877 - 10880
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 06/2016, Volume 55, Issue 27, pp. 7685 - 7688
The thermal reactions of methane with [HfO].+ and [XHfO]+ (X=F, Cl, Br, I) were investigated by using FT‐ICR mass spectrometry complemented by high‐level... 
methane activation | quantum chemical calculations | gas-phase reactions | closed-shell metal-oxide clusters | ligand effects | HYDROGEN-ATOM TRANSFER | REACTIVITY | CHEMISTRY, MULTIDISCIPLINARY | CATIONS | 3RD-ROW TRANSITION-METAL | DEHYDROGENATION | POTENTIAL-ENERGY SURFACE | GUIDED-ION-BEAM | GAS-PHASE | CHEMISTRY | BOND ACTIVATION | Methane | Mass spectrometry | Ligands
Journal Article