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The journal of physical chemistry. A, ISSN 1089-5639, 03/2019, Volume 123, Issue 9, pp. 1720 - 1729
Potential energy surfaces for the allyl + phenyl and benzyl + vinyl barrierless radical association reactions have been studied at the... 
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
ANALYTICAL CHEMISTRY, ISSN 0003-2700, 04/2019, Volume 91, Issue 7, pp. 4780 - 4789
An analytical protocol based on surface-enhanced Raman spectroscopy (SERS) and aimed at the detection of toxicologically relevant concentrations of JWH-018 in... 
CHEMISTRY, ANALYTICAL | MOLDEN | SERS | ABUSE | DRUGS | ADSORPTION | METAL NANOPARTICLES | RAPID DETECTION | SALIVA | Gold | Screening | Spectroscopy | Nanospheres | Spectrum analysis | Feasibility studies | Raman spectroscopy | Emergency medical services | Immunoassays | Citric acid | Solid phases
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 computational chemistry, ISSN 0192-8651, 01/2019, Volume 40, Issue 2, pp. 387 - 399
Ab initio and density functional CCSD(T)-F12/cc-pVQZ-f12//B2PLYPD3/6-311G** calculations have been performed to unravel the reaction mechanism of triplet and... 
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2018, Volume 122, Issue 22, pp. 4920 - 4934
Theoretical calculations of the rate constants and product branching ratios in the pyrolysis of exo-tetrahydrodicyclopentadiene (JP-10) and its initial... 
IONIZATION ENERGIES | JP-10 | SHOCK-TUBE | IGNITION DELAY | FLAME STRUCTURE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | THERMOCHEMICAL PROPERTIES | VUV PHOTOIONIZATION | N-DECANE | THERMAL-DECOMPOSITION | JET FUEL
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
New Journal of Chemistry, ISSN 1144-0546, 2017, Volume 41, Issue 24, pp. 14835 - 14838
A fluorescent sensor for NH4+ based on 1,3,5-triethylbenzene shows remarkable binding and sensing selectivity for NH4+ vs. K+. Fluorescence and NMR titrations... 
OXAZOLINE RECEPTORS | RECOGNITION | OPTICAL SENSORS | IONOPHORES | THIAZOLE | CROWN-ETHERS | MEMBRANE ELECTRODES | CATION | COMPLEXATION | CHEMISTRY, MULTIDISCIPLINARY | AMMONIUM | Binding | Receptors | Solvation | Nuclear magnetic resonance--NMR | Fluorescence | Detection | Pyrazole
Journal Article
ChemPhysChem, ISSN 1439-4235, 09/2016, Volume 17, Issue 17, pp. 2726 - 2735
The remarkable versatility of triazenes in synthesis, polymer chemistry and pharmacology has led to numerous experimental and theoretical studies.... 
ammonia | triazene | triimides | matrix isolation | nitrogen chain molecules | QUADRATIC CONFIGURATION-INTERACTION | COMBINED FTIR | IONIZATION RADIATION | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MOLECULES | COUPLED-CLUSTER SINGLES | DIFFERENT TEMPERATURES | MASS | ENERGIES | MONOXIDE CO ICES
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 06/2017, Volume 19, Issue 22, pp. 14543 - 14554
Two ground-state CH radical reactions with the C3H4 isomers allene and methylacetylene occurring along the C4H5 potential energy surface (PES) were studied to... 
Allene | Mathematical analysis | Activation | Reaction mechanisms | Deviation | Isomers | Radicals | Acetylene
Journal Article
Combustion and Flame, ISSN 0010-2180, 05/2018, Volume 191, p. 309
The potential energy surface for the reaction of cyclopentadienyl radical with O2 has been studied using ab initio calculations at the... 
Potential energy | Pressure dependence | Oxygen | Rate constants | Mathematical analysis | Carbon dioxide | Decomposition reactions | Chemical reactions | Oxidation | Combustion | Chemical compounds | Molecular chains
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 04/2018, Volume 122, Issue 16, pp. 3980 - 4001
Ab initio G3­(CCSD,MP2)//B3LYP/6-311G­(d,p) calculations of potential energy surfaces have been carried out to unravel the mechanism of the initial stages of... 
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2017, Volume 56, Issue 44, p. 13655
The 1,2,4,7-cyclooctatetraenyl radical (C.sub.8H.sub.7) has been synthesized for the very first time via the bimolecular gas-phase reaction of ground-state... 
Mass spectrometry
Journal Article
ISSN 1463-9076, 6/2017, Volume 19, Issue 22, pp. 14543 - 14554
Two ground-state CH radical reactions with the C 3 H 4 isomers allene and methylacetylene occurring along the C 4 H 5 potential energy surface (PES) were... 
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 06/2017, Volume 19, Issue 22, p. 14543
Two ground-state CH radical reactions with the C H isomers allene and methylacetylene occurring along the C H potential energy surface (PES) were studied to... 
Chemistry | Physics
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
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