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chemistry, physical (11) 11
aziridinium ion (8) 8
physics, atomic, molecular & chemical (8) 8
benzene (7) 7
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Molecular Physics, ISSN 0026-8976, 01/2018, Volume 116, Issue 1, pp. 29 - 43
Journal Article
ISSN 1463-9076, 7/2017, Volume 19, Issue 29, pp. 19262 - 19278
Resonantly stabilized radicals, such as propargyl, cyclopentadienyl, benzyl, and indenyl, play a vital role in the formation and growth of polycyclic aromatic... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2016, Volume 18, Issue 11, pp. 8120 - 8131
The role of resonantly stabilized radicals such as propargyl, cyclopentadienyl and benzyl in the formation of aromatic hydrocarbons such as benzene and... 
LAMINAR DIFFUSION FLAMES | PROPARGYL RADICALS | RECOMBINATION | GROWTH-MECHANISM | DISSOCIATION | REACTION-MECHANISM | SULFUR-DIOXIDE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TOLUENE | CHEMISTRY, PHYSICAL | CLAUS PROCESS | LOW-PRESSURE | Models, Theoretical | Benzene - chemistry | Kinetics | Free Radicals | Polycyclic Aromatic Hydrocarbons - chemistry
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 03/2016, Volume 18, Issue 11, pp. 8120 - 8131
The role of resonantly stabilized radicals such as propargyl, cyclopentadienyl and benzyl in the formation of aromatic hydrocarbons such as benzene and... 
Anthracene | Phenanthrene | Polyallylamine hydrochloride | Naphthalene | Reaction kinetics | Formations | High temperature environments | Radicals
Journal Article
Energy Procedia, ISSN 1876-6102, 2015, Volume 66, pp. 61 - 64
Claus process, consisting of a furnace and catalytic reactors, is used to recover sulfur from H2S found in raw natural gas and gases from refineries. H2S is... 
Claus process | Toulene | DFT | Benzene | Xylene | SO2
Journal Article
Combustion and Flame, ISSN 0010-2180, 11/2017, Volume 185, p. 129
The formation of polycyclic aromatic hydrocarbons (PAHs) in high temperature environments is an ongoing area of research due to the mismatch between the... 
Studies | Phenanthrene | Methyl radicals | Polycyclic aromatic hydrocarbons | Computer simulation | Functionals | Reaction kinetics | High temperature | High temperature environments | Reaction mechanisms | Aliphatic compounds
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 29, pp. 19262 - 19278
Resonantly stabilized radicals, such as propargyl, cyclopentadienyl, benzyl, and indenyl, play a vital role in the formation and growth of polycyclic aromatic... 
OXIDATION | BENZENE | DIFFUSION FLAMES | SHOCK-TUBE | REACTION-MECHANISM | SULFUR-DIOXIDE | REACTION-KINETICS | GROWTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | LOW-PRESSURE | CLAUS PROCESS
Journal Article
Molecular Physics, ISSN 0026-8976, 01/2014, Volume 112, Issue 1, pp. 14 - 21
Reactivity/stability of the tricyclic aziridinium ion intermediate of the mustine drug molecule varies with the ∠NCC bond angle of the tricyclic ring during... 
structural variation | DNA alkylation | aziridinium ion | reactivity descriptors | DFRT | INTERSTRAND | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | NITROGEN-MUSTARD | CHEMISTRY, PHYSICAL | PRINCIPLE | CROSS-LINKS | NUCLEIC-ACIDS | DNA | INTERMOLECULAR REACTIVITY | CONTINUUM | HARDNESS | FUKUI FUNCTION | Solvent effect | Stability | Molecular physics | Exothermic reactions | Guanines | Carbon | Bonding | Alkylation
Journal Article
Dalton Transactions, ISSN 1477-9226, 01/2014, Volume 43, Issue 4, pp. 1769 - 1784
A DFT and ab initio quantum chemical study has been carried out at different theoretical levels to delve into the role of the cation-π interaction within the... 
Journal Article
Combustion and Flame, ISSN 0010-2180, 11/2017, Volume 185, pp. 129 - 141
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 08/2018, Volume 122, Issue 33, pp. 6780 - 6788
Recently, the formation of the dimeric stibahousene molecule, bis­(stibahousene), has been reported. In line with the report, the formation of dimeric housene... 
REACTIVITY | CHEMISTRY, PHYSICAL | SINGLE-BOND | LENGTH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2015, Volume 119, Issue 38, pp. 9889 - 9900
Journal Article
DALTON TRANSACTIONS, ISSN 1477-9226, 2014, Volume 43, Issue 4, pp. 1769 - 1784
A DFT and ab initio quantum chemical study has been carried out at different theoretical levels to delve into the role of the cation-pi interaction within the... 
IONIC HYDROGEN-BONDS | LIGAND RECOGNITION | COMPLEXES | AROMATIC INTERACTIONS | ENERGIES | RECEPTORS | BINDING | DERIVATIVES | GAUSSIAN-BASIS SETS | INTERMOLECULAR INTERACTIONS | CHEMISTRY, INORGANIC & NUCLEAR | Solvents | Solvation | Binding energy | Benzene | Continuums | Constants | Chemical potential | Cations
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 09/2015, Volume 119, Issue 38, pp. 9889 - 9900
In the Claus process, the presence of aromatic contaminants such benzene, toluene, and xylenes (BTX), in the H2S feed stream has a detrimental effect on... 
FLAMES | COMBUSTION | O-2 | POLYCYCLIC AROMATIC-HYDROCARBONS | FREE RADICALS | REACTION-KINETICS | SOOT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | TOLUENE | CHEMISTRY, PHYSICAL | SULPHUR DIOXIDE | THERMAL-DECOMPOSITION | Oxidation-reduction reaction | Usage | Chemical properties | Sulfur dioxide | Furnaces | Catalysts | Contaminants | Reaction kinetics | Formations | Oxidation | Catalysis | Radicals
Journal Article
ISSN 1477-9226, 12/2013, Volume 43, Issue 4, pp. 1769 - 1784
A DFT and ab initio quantum chemical study has been carried out at different theoretical levels to delve into the role of the cation-π interaction within the... 
Journal Article
Industrial & Engineering Chemistry Research, ISSN 0888-5885, 10/2014, Volume 53, Issue 42, pp. 16293 - 16308
The presence of aromatics such as benzene, toluene, and xylene (BTX) as contaminants in the H2S gas stream entering Claus sulfur recovery units has a... 
OXIDATION | ENGINEERING, CHEMICAL | COMBUSTION | POLYCYCLIC AROMATIC-HYDROCARBONS | REACTION-MECHANISM | FREE RADICALS | SOOT | PLUS O-2 REACTION | SULPHUR DIOXIDE | THERMAL-DECOMPOSITION | SHOCK-WAVES | Catalysts | Similarity | Soot | Toluene | Oxidation | Catalysis | Sulfur | Scission | Radicals
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 01/2014, Volume 1027, pp. 135 - 141
Mechanism of guanine alkylation by derivatives of formononetin nitrogen mustards. [Display omitted] •Studies were performed using density functional... 
Aziridinium ion | MEP | DNA alkylation | DFT | MHP | Formononetin | ACIDS | ANALOGS | REACTIVITY | CHEMISTRY, PHYSICAL | TALLIMUSTINE | DNA | ELECTRONEGATIVITY | 9-ANILINOACRIDINES | CONTINUUM | AGENTS | ABSOLUTE HARDNESS | Guanine
Journal Article
Industrial & Engineering Chemistry Research, ISSN 0888-5885, 07/2014, Volume 53, Issue 26, pp. 10608 - 10617
Benzene, toluene and xylene (BTX) are present as contaminants in the H2S gas stream entering a Claus furnace. The exhaust gases from the furnace enter... 
AROMATIC-HYDROCARBONS | OXIDATION | FLAMES | ENGINEERING, CHEMICAL | UNIMOLECULAR DECOMPOSITION | COMBUSTION | MECHANISM | AB-INITIO | THERMAL-DECOMPOSITION | PHENYL | MOLECULAR-OXYGEN | Phenyls | Pathways | Furnaces | Catalysts | Soot | Benzene | Oxidation | Catalysis | Radicals
Journal Article
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