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Combustion and Flame, ISSN 0010-2180, 03/2020, Volume 213, pp. 302 - 313
Ab initio calculations of the C H and C H potential energy surfaces related to the reaction of 1-acenaphthyl and methyl radicals and secondary isomerization of... 
Phenalene | Phenalenyl radical | Potential energy surface | Reaction mechanism | Rate constant | RRKM – Master Equation theoretical approach
Journal Article
Angewandte Chemie (International ed. in English), ISSN 1433-7851, 12/2019
A unified low temperature reaction mechanism on the formation of acenes, phenacenes, and helicenes - polycyclic aromatic hydrocarbons (PAHs) that are distinct... 
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 12/2019, Volume 123, Issue 49, pp. 10543 - 10555
The crossed molecular beam reactions of the methylidyne radical (CH; X-2 Pi) with propylene (CH3CHCH2; X(1)A') along with (partially) substituted reactants... 
MOLECULAR-BEAM | CARBON-ATOMS | CROSSED-BEAM REACTION | POLYCYCLIC AROMATIC-HYDROCARBONS | REACTION-MECHANISM | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PRODUCT BRANCHING RATIOS | CHEMISTRY, PHYSICAL | SINGLE COLLISION CONDITIONS | VUV PHOTOIONIZATION | CHEMICAL-DYNAMICS | THERMAL-ISOMERIZATION
Journal Article
SCIENTIFIC REPORTS, ISSN 2045-2322, 11/2019, Volume 9, Issue 1, pp. 1 - 11
The crossed molecular beams reactions of the 1-propynyl radical (CH3CC; X(2)A(1)) with benzene (C6H6; X(1)A(1g)) and D6-benzene (C6D6; X(1)A(1g)) were... 
SINGLE-COLLISION CONDITIONS | CN(X SIGMA(+)) | CROSSED-MOLECULAR-BEAM | POLYCYCLIC AROMATIC-HYDROCARBONS | PHENYL RADICALS | MULTIDISCIPLINARY SCIENCES | AB-INITIO | INTERSTELLAR-MEDIUM | GAS-PHASE SYNTHESIS | CHEMICAL-DYNAMICS | CH3CCH XA
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 10/2019, Volume 21, Issue 40, pp. 22308 - 22319
The crossed molecular beam reactions of the 1-propynyl radical (CH3CC; X(2)A(1)) with ethylene (H2CCH2; X(1)A(1g)) and ethylene-d(4) (D2CCD2; X(1)A(1g)) were... 
MOLECULAR-BEAM | CARBON-ATOMS | CN(X SIGMA(+)) | LOW-TEMPERATURE FORMATION | CROSSED-BEAM REACTION | POLYCYCLIC AROMATIC-HYDROCARBONS | SOOT FORMATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | C4H6 ISOMERS | CHEMISTRY, PHYSICAL | CHEMICAL-DYNAMICS
Journal Article
Angewandte Chemie, ISSN 0044-8249, 10/2019, Volume 131, Issue 43, pp. 15634 - 15641
The triafulvene molecule (c‐C4H4)—the simplest representative of the fulvene family—has been synthesized for the first time in the gas phase through the... 
Radikale | Reaktionsdynamik | Triafulven | Gespannte Moleküle | Gasphasenreaktionen | Hydrogen | Organic chemistry | Methylidyne | Cycloaddition | Interstellar chemistry | Allene | Molecular clouds | Vapor phases | Computer applications | Dipole moments | Electron density
Journal Article
Angewandte Chemie, ISSN 0044-8249, 10/2019, Volume 131, Issue 43, pp. 15700 - 15700
Triafulven (C4H4), das einfachste Mitglied der Fulvenfamilie, wird als naszierendes Produkt bei der Reaktion von Methylidin‐Radikalen (CH) mit Allen (CH2CCH2)... 
Radikale | Reaktionsdynamik | Triafulven | Gespannte Moleküle | Gasphasenreaktionen | Cycloaddition
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2019, Volume 58, Issue 43, pp. 15488 - 15495
The triafulvene molecule (c‐C4H4)—the simplest representative of the fulvene family—has been synthesized for the first time in the gas phase through the... 
reaction dynamics | triafulvene | strained molecules | gas-phase reactions | radicals | Hydrogen | Organic chemistry | Methylidyne | Cycloaddition | Interstellar chemistry | Allene | Molecular clouds | Vapor phases | Computer applications | Dipole moments | Electron density
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2019, Volume 58, Issue 43, pp. 15554 - 15554
Triafulvene (C4H4), the simplest member of the fulvene family, is formed as the nascent product upon reaction of methylidyne radicals (CH) with allene... 
reaction dynamics | triafulvene | strained molecules | gas-phase reactions | radicals
Journal Article
Journal of Raman Spectroscopy, ISSN 0377-0486, 10/2019, Volume 50, Issue 10, pp. 1405 - 1415
We examined fentanyl and its six analogs using wB97XD/cc‐pVTZ density functional theoretical (DFT) calculations as well as Raman and Surface‐enhanced Raman... 
Raman | DFT | SERS | fentanyl analogs | SPECTROSCOPY | Raman spectroscopy | Specific gravity | Analysis | Opioids | Drugs | Gold | Drug abuse | Spectroscopy | Statistical analysis | Narcotics | Fentanyl | Principal components analysis | Statistical methods | Statistical tests | Density | Analogs | Silver | Nanospheres | Mathematical analysis | Spectrum analysis
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 08/2019, Volume 21, Issue 30, pp. 16737 - 16750
The three-ring polycyclic aromatic hydrocarbons (PAHs) 3H-benz[e]indene (C H ) and 1H-benz[f]indene (C H ) along with their naphthalene-based isomers... 
Journal Article
ChemPhysChem, ISSN 1439-4235, 08/2019, Volume 20, Issue 15, pp. 1912 - 1917
Methyltriacetylene – the largest methylated polyacetylene detected in deep space – has been synthesized in the gas phase via the bimolecular reaction of the... 
methyltriacetylene | reaction dynamics | single-collision conditions | reaction intermediates | gas-phase chemistry | CUMULENES | SOOT FORMATION | THERMOCHEMISTRY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ENERGY DIFFERENCES | CHEMISTRY, PHYSICAL | DISUBSTITUTED ACETYLENES | MICROWAVE-SPECTRA | POLY-YNES | RADICALS | PYROLYSIS | Index Medicus
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 07/2019, Volume 123, Issue 26, pp. 5446 - 5462
The reactions of the 1-propynyl radical (CH3CC; X(2)A(1)) with two C3H4 isomers, methylacetylene (H3CCCH; X(1)A(1)) and allene (H2CCCH2; X(1)A(1)), along with... 
MOLECULAR-BEAM | TITANS ATMOSPHERE | CYANO RADICALS | RATE COEFFICIENTS | CN(X SIGMA(+)) | CROSSED-BEAM REACTION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | INTERSTELLAR-MEDIUM | SINGLE COLLISION CONDITIONS | HYDROCARBON MOLECULES
Journal Article
ChemPhysChem, ISSN 1439-4235, 06/2019, Volume 20, Issue 11, pp. 1413 - 1413
The Cover Feature illustrates that the resonantly stabilized 1‐indenyl radical does not undergo ring annulation upon reaction with acetylene to fluorene as... 
ab initio calculations | mass spectrometry | polycyclic aromatic hydrocarbons | gas-phase chemistry | hydrogen abstraction−acetylene addition (HACA)
Journal Article
Journal Article
ChemPhysChem, ISSN 1439-4235, 06/2019, Volume 20, Issue 11, pp. 1437 - 1447
The reactions of the indenyl radicals with acetylene (C2H2) and vinylacetylene (C4H4) is studied in a hot chemical reactor coupled to synchrotron based vacuum... 
ab initio calculations | mass spectrometry | polycyclic aromatic hydrocarbons | gas-phase chemistry | hydrogen abstraction−acetylene addition (HACA)
Journal Article