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JOURNAL OF PHYSICAL CHEMISTRY A
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Overview
publication venue for
Fulvenallenyl Radical (C
7
H
5
)-Mediated Gas-Phase Synthesis of Bicyclic Aromatic C
10
H
8
Isomers: Can Fulvenallenyl Efficiently React with Closed-Shell Hydrocarbons?
. 128:5707-5720.
2024
Exploring the Chemical Dynamics of Phenylethynyl Radical (C
6
H
5
CC; X
2
A
1
) Reactions with Allene (H
2
CCCH
2
; X
1
A
1
) and Methylacetylene (CH
3
CCH; X
1
A
1
)
. 127:5723-5733.
2023
Radical-Radical Reactions in Molecular Weight Growth: The Phenyl plus Propargyl Reaction
. 127:2577-2590.
2023
Formation of Thioformic Acid (HCOSH)-The Simplest Thioacid-in Interstellar Ice Analogues
. 126:9699-9708.
2022
On the Mechanism of Soot Nucleation. IV. Molecular Growth of the Flattened E-Bridge
. 126:9259-9267.
2022
Computational Study of the Gas-Phase Thermal Degradation of Perfluoroalkyl Carboxylic Acids
. 126:8753-8760.
2022
Direct and Water-Mediated Adsorption of Stabilizers on SERS-Active Colloidal Bimetallic Plasmonic Nanomaterials: Insight into Citrate-AuAg Interactions from DFT Calculations
2022
Gas-Phase Study of the Elementary Reaction of the D1-Ethynyl Radical (C
2
D; X
2
Σ
+
) with Propylene (C
3
H
6
; X
1
A′) under Single-Collision Conditions
. 126:1889-1898.
2022
The Role of Methylaryl Radicals in the Growth of Polycyclic Aromatic Hydrocarbons: The Formation of Five-Membered Rings
. 126:1233-1244.
2022
Theoretical Study of the Reaction of the Methylidyne Radical (CH; X
2
Π) with 1-Butyne (CH
3
CH
2
CCH; X
1
A′)
. 125:9536-9547.
2021
On the Mechanism of Soot Nucleation. III. The Fate and Facility of the E-Bridge
. 125:6789-6795.
2021
Theoretical Study of the Mechanism and Kinetics of the Oxidation of Cyclopenta[
a
]Naphthalenyl Radical C
13
H
9
with Molecular Oxygen
. 125:6796-6804.
2021
Theoretical Study of the Phenoxy Radical Recombination with the O(
3
P) Atom, Phenyl plus Molecular Oxygen Revisited
. 125:3965-3977.
2021
Transformation of an Embedded Five-Membered Ring in Polycyclic Aromatic Hydrocarbons via the Hydrogen-Abstraction-Acetylene-Addition Mechanism: A Theoretical Study
. 125:3341-3354.
2021
Gas-Phase Formation of C
5
H
6
Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X
2
Π) with 1,2-Butadiene (CH
3
CHCCH
2
; X
1
A′)
. 125:126-138.
2021
Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study
. 124:9933-9941.
2020
Protonation of Planar and Nonplanar Porphyrins: A Calorimetric and Computational Study
. 124:8994-9003.
2020
Gas-Phase Formation of 1-Methylcyclopropene and 3-Methylcyclopropene via the Reaction of the Methylidyne Radical (CH; X-2 Pi) with Propylene (CH3CHCH2; X(1)A ')
. 123:10543-10555.
2019
Scission of the Five-Membered Ring in 1-
H
-Inden-1-one C
9
H
6
O and Indenyl C
9
H
7
in the Reactions with H and O Atoms
. 123:5741-5752.
2019
Elucidating the Chemical Dynamics of the Elementary Reactions of the 1-Propynyl Radical (CH
3
CC; X
2
A
1
) with Methylacetylene (H
3
CCCH; X
1
A
1
) and Allene (H
2
CCCH
2
; X
1
A
1
)
. 123:5446-5462.
2019
Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH
3
CC)-1,3-Butadiene (CH
2
CHCHCH
2
) System and the Formation of Toluene under Single Collision Conditions
. 123:4104-4118.
2019
Theoretical Study of the Reaction Phenyl plus Allyl and Related Benzyl Mechanism and Kinetics of the plus Vinyl Associations
. 123:1720-1729.
2019
Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor
. 122:8819-8827.
2018
A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH
3
CC)-Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH
3
CCCCH)
. 122:6663-6672.
2018
O
2
(b
1
Σ
g
+
) Removal by H
2
, CO, N
2
O, CH
4
, and C
2
H
4
in the 300-800 K Temperature Range
. 122:5283-5288.
2018
A Theoretical Study of Pyrolysis of
exo
-Tetrahydrodicyclopentadiene and Its Primary and Secondary Unimolecular Decomposition Products
. 122:4920-4934.
2018
Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates Ill: Butylbenzene Isomers (
n
-,
s
-, and
t
-C
14
H
10
)
. 122:3980-4001.
2018
Combined Experimental and Computational Investigation of the Elementary Reaction of Ground State Atomic Carbon (C;
3
P
j
) with Pyridine (C
5
H
5
N; X
1
A
1
) via Ring Expansion and Ring Degradation Pathways
. 122:3128-3139.
2018
Kinetics of the CH
3
+ C
5
H
5
Reaction: A Theoretical Study
. 121:9191-9200.
2017
O
2
(b
1
Σ
g
+
) Quenching by O
2
, CO
2
, H
2
O, and N
2
at Temperatures of 300-800 K
. 121:7343-7348.
2017
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I.
n
-Decane (
n
-C
10
H
22
)
. 121:1261-1280.
2017
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II:
n
-Dodecane (
n
-C
12
H
26
)
. 121:1281-1297.
2017
Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames
. 121:901-926.
2017
Reaction Mechanism and Product Branching Ratios of the CH + C
3
H
6
Reaction: A Theoretical Study
. 120:1800-1812.
2016
Oxidation of Graphene-Edge Six- and Five-Member Rings by Molecular Oxygen
. 119:7528-7547.
2015
Toward the Oxidation of the Phenyl Radical and Prevention of PAH Formation in Combustion Systems
. 119:7145-7154.
2015
Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Theory
. 119:3936-3960.
2015
Dynamics of Chlorine Atom Reactions with Hydrocarbons: Insights from Imaging the Radical Product in Crossed Beams
. 118:9281-9295.
2014
Reaction Mechanism and Product Branching Ratios of the CH + C3H8 Reaction: A Theoretical Study
. 118:9080-9086.
2014
Reaction Dynamics of the 4-Methylphenyl Radical (
p
-Tolyl) with 1,2-Butadiene (1-Methylallene): Are Methyl Groups Purely Spectators?
. 118:6181-6190.
2014
Crossed Beam Reactions of the Phenyl (C6H5; X(2)A(1)) and Phenyl-d(5) Radical (C6D5; X(2)A(1)) with 1,2-Butadiene (H2CCCHCH3; X(1)A ')
. 118:4372-4381.
2014
A Combined Crossed Beam and Ab Initio Investigation of the Gas Phase Reaction of Dicarbon Molecules (C
2
; X
1
Σ
g
+
/a
3
Π
u
) with Propene (C
3
H
6
; X
1
A'): Identification of the Resonantly Stabilized Free Radicals 1-and 3-Vinylpropargyl
. 117:11783-11793.
2013
Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of β-Cyclopentanedione in an Explicit Water Environment
. 117:8437-8448.
2013
Pulse Propagation Effects in Optical 2D Fourier-Transform Spectroscopy: Experiment
. 117:6279-6287.
2013
Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring
. 117:4794-4816.
2013
Theoretical Investigation of the Mechanism and Product Branching Ratios of the Reactions of Cyano Radical with 1-and 2-Butyne and 1,2-Butadiene
. 117:741-755.
2013
Photophysical Characterization of a Benzo-Fused Analogue of Brooker's Merocyanine: Solvent Polarity and pH Effects
. 116:12470-12475.
2012
Emission Switching of 4,6-Diphenylpyrimidones: Solvent and Solid State Effects
. 116:8671-8677.
2012
PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene
. 116:4248-4258.
2012
Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study
. 116:4176-4191.
2012
Reaction Mechanism of Naphthyl Radicals with Molecular Oxygen. 1. Theoretical Study of the Potential Energy Surface
. 116:1571-1585.
2012
Ground- and Excited-State Properties of Zn(II) Tetrakis(4-tetramethylpyridyl) Pophyrin Specifically Encapsulated within a Zn(II) HKUST Metal-Organic Framework
. 115:11519-11524.
2011
A Crossed Molecular Beams and Ab Initio Study on the Formation of C
6
H
3
Radicals. An Interface between Resonantly Stabilized and Aromatic Radicals
. 115:10251-10258.
2011
Reactions of C
2
H with 1-and 2-Butynes: An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratios
. 115:2196-2207.
2011
On the Formation of Resonantly Stabilized C
5
H
3
Radicals-A Crossed Beam and Ab Initio Study of the Reaction of Ground State Carbon Atoms with Vinylacetylene
. 115:593-601.
2011
UV Photodissociation of Ethylamine Cation: A Combined Experimental and Theoretical Investigation
. 114:13296-13302.
2010
On the Directed Gas Phase Synthesis of the Imidoborane Molecule (HNBH) - An Isoelectronic Molecule of Acetylene (HCCH)
. 114:12148-12154.
2010
Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene
. 114:7682-7692.
2010
Spectroscopic and Thermochemical Consequences of Site-Specific H-Atom Addition to Naphthalene
. 114:6255-6262.
2010
Mechanistic and Energetic Aspects of the Thermal and Photochemical Redox Chemistry of the Octanuclear Cubane Complexes, Fe-8(III)(mu(4)-O-4)(mu-pyrazolate)(12)X-4 (X = Cl or Br)
. 114:5702-5709.
2010
Crossed Molecular Beam Study on the Formation of Phenylacetylene and Its Relevance to Titan's Atmosphere
. 114:5256-5262.
2010
Hydroxyl Radical Substitution in Halogenated Carbonyls: Oxalic Acid Formation
. 114:2806-2820.
2010
Free-Radical Chemistry of Disinfection Byproducts. 3. Degradation Mechanisms of Chloronitromethane, Bromonitromethane, and Dichloronitromethane
. 114:117-125.
2010
Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory
. 113:14664-14669.
2009
Theoretical and Experimental Study of Negative LiF Clusters Produced by Fast Ion Impact on a Polycrystalline
7
LiF Target
. 113:15031-15040.
2009
A Theoretical Study of the Reaction Mechanism and Product Branching Ratios of C
2
H + C
2
H
4
and Related Reactions on the C
4
H
5
Potential Energy Surface
. 113:11112-11128.
2009
Crossed Molecular Beams Study on the Formation of Vinylacetylene in Titan's Atmosphere
. 113:11167-11173.
2009
UV Photodissociation of Cyanoacetylene: A Combined Ion Imaging and Theoretical Investigation
. 113:11182-11186.
2009
An ab Initio/Rice-Ramsperger-Kassel-Marcus Study of the Reactions of Propenols with OH. Mechanism and Kinetics of H Abstraction Channels
. 113:10667-10677.
2009
Can the C
5
H
5
+ C
5
H
5
→ C
10
H
10
→ C
10
H
9
+ H/C
10
H
8
+ H
2
Reaction Produce Naphthalene? An Ab Initio/RRKM Study
. 113:9825-9833.
2009
On the Structure Elucidation Using Ion Mobility Spectrometry and Molecular Dynamics
. 113:8221-8234.
2009
A Theoretical and Experimental Study of Positive and Neutral LiF Clusters Produced by Fast Ion Impact on a Polycrystalline LiF Target
. 113:1813-1821.
2009
Formation of the 1,3,5-Hexatriynyl Radical (C
6
H(X
2
II)) via the Crossed Beams Reaction of Dicarbon (C
2
(X
1
Σ
g
+
/a
3
II
u
)), with Diacetylene (C
4
H
2
(X
1
Σ
g
+
))
. 113:1210-1217.
2009
Accelerated and Efficient Photochemistry from Higher Excited Electronic States in Fulgide Molecules
. 112:13364-13371.
2008
Experimental and Theoretical Studies of (CsI)
n
Cs
+
Cluster Ions Produced by 355 nm Laser Desorption Ionization
. 112:11061-11066.
2008
An ab initio G3-type/statistical theory study of the formation of indene in combustion flames. II. The pathways originating from reactions of cyclic C-5 species - Cyclopentadiene and cyclopentadienyl radicals
. 112:700-716.
2008
Experimental and theoretical investigation of high-power laser ionization and dissociation of methane
. 111:9405-9416.
2007
Optical properties of oxygen vacancies in germanium oxides: Quantum chemical modeling of photoexcitation and photoluminescence
. 111:9479-9485.
2007
Photodissociation of 1,3,5-triazine: An ab initio and RRKM study
. 111:9591-9599.
2007
The formation of naphthalene, azulene, and fulvalene from cyclic C
5
species in combustion:: An ab Initio/RRKM study of 9-h-fulvalenyl (C
5
H
5
-C
5
H
4
) radical rearrangements
. 111:9532-9543.
2007
Characterization of (NH3)(n=1-6)NH+ clusters produced by Cf-252 fragments impact onto a NH3 condensed target
. 111:8302-8307.
2007
Hydroxyl radical mediated degradation of phenylarsonic acid
. 111:7819-7824.
2007
Anharmonic effect on unimolecular reactions with application to the photodissociation of ethylene
. 111:6722-6729.
2007
The reaction of tricarbon with acetylene: An Ab initio/RRKM study of the potential energy surface and product branching ratios
. 111:6704-6712.
2007
Crossed molecular beam studies of the reactions of allyl radicals, C
3
H
5
(X
2
A
2
), with methylacetylene (CH
3
CCH(X
1
A
1
)), allene (H
2
CCCH
2
(X
1
A
1
)), and their isotopomers
. 111:4914-4921.
2007
Existence and reactivity of three forms of orthophthalaldehyde in aqueous solutions. Polarographic, voltammetric, and spectrophotometric study
. 111:4658-4670.
2007
Ab initio G3-type/statistical theory study of the formation of indene in combustion flames. I. Pathways involving benzene and phenyl radical
. 111:3922-3931.
2007
Chemical dynamics of the formation of the 1,3-butadiynyl radical (C
4
H(X
2
Σ
+
)) and its isotopomers
. 110:11265-11278.
2006
Unimolecular decomposition of chemically activated pentatetraene (H
2
CCCCCH
2
) intermediates: A crossed beams study of dicarbon molecule reactions with allene
. 110:10699-10707.
2006
Theoretical and experimental analysis of ammonia ionic clusters produced by Cf-252 fragment impact on an NH3 ice target
. 110:10018-10024.
2006
Potential energy surface and product branching ratios for the reaction of dicarbon, C
2
(X
1
Σ
g
+
), with methylacetylene, CH
3
CCH(X
1
A
1
): An ab initio/RRKM study
. 110:2421-2433.
2006
Free radical chemistry of disinfection-byproducts. 1. Kinetics of hydrated electron and hydroxyl radical reactions with halonitromethanes in water
. 110:2176-2180.
2006
Mechanistic evaluation of arsenite oxidation in TiO
2
assisted photocatalysis
. 109:9070-9075.
2005
Photodissociation of Azulene at 193 nm: Ab initio and RRKM study
. 109:8774-8784.
2005
The reaction of phenyl radical with molecular oxygen: A G2M study of the potential energy surface
. 109:6114-6127.
2005
Ab Initio/RRKM study of the O(
1
D)+NH
3
reaction:: Prediction of product branching ratios
. 108:11644-11650.
2004
Theoretical study of TiO-catalyzed hydrogenation of carbon dioxide to formic acid
. 108:10245-10251.
2004
Theoretical study of oxygen isotope exchange and quenching in the O(
1
D)+CO
2
reaction
. 108:7983-7994.
2004
Theoretical study of the reaction mechanism of BO, B
2
O
2
, and BS with H
2
. 108:473-483.
2004
A combined quantum chemistry and RRKM calculation predicts the O(D-1)+C2H6 reaction can produce water molecule in a collision-free crossed molecular beam environment
. 107:6986-6994.
2003
Azido-nitrene is probably the N
4
molecule observed in mass spectrometric experiments
. 107:5452-5460.
2003
Reaction mechanism of the synthesis of ammonia in the N-2/H-2/BeO and N-2/H-2/FeO systems: A theoretical study
. 107:5092-5100.
2003
Potential energy surface and product branching ratios for the reaction of C(
3
Pj) with the allyl radical: An ab initio/RRKM study
. 107:2990-2999.
2003
Reaction mechanism of N
2
/H
2
conversion to NH
3
: A theoretical study
. 107:2865-2874.
2003
Ab initio/RRKM study of the potential energy surface of triplet ethylene and product branching ratios of the C(
3
P)+CH
4
reaction
. 107:1788-1796.
2003
Activation of methane by neutral transition metal oxides (ScO, NiO, and PdO): A theoretical study
. 106:12072-12083.
2002
Theoretical study of complexes of closo-borane, alane, and gallane anions with cations of light metals inside and outside of Icosahedral clusters [A
12
H
12
2-
] (A = B, Al, and Ga)
. 106:11594-11602.
2002
Necessary conditions for a rigorous minimal diabatic potential matrix
. 106:6499-6507.
2002
Ab initio and DFT study of the formation mechanisms of polycyclic aromatic hydrocarbons: The phenanthrene synthesis from biphenyl and naphthalene
. 106:6171-6182.
2002
Ab initio study of the reaction mechanisms of NiO and NiS with H
2
. 106:520-528.
2002
Product branching ratios of the C(
3
P)+C
2
H
3
(
2
A′) and CH(
2
Π)+C
2
H
2
(1Σ
g
+
) reactions and photodissociation of H
2
CC CH(
2
B
1
) at 193 and 242 nm: an ab initio/RRKM study
. 105:11549-11559.
2001
Product branching ratios of the C(
3
P) + C
2
H
3
(
2
A′) and CH(
2
Π) + C
2
H
2
(1Σ
g
+
) reactions and photodissociation of H
2
CC≡CH(
2
B
1
) at 193 and 242 nm: An ab initio/RRKM study
. 105:11549-11559.
2001
The dissociation energy of OH(X
2
H
3/2
) and the enthalpy of formation of OH(X
2
Π
3/2
), ClOH, and BrOH from thermochemical cycles
. 105:11041-11044.
2001
Conversion of CO to formaldehyde catalyzed by BeO: A theoretical study
. 105:10433-10438.
2001
A combined crossed molecular beam and ab initio study of the reactions C
2
(X
1
Σ
g
+
, a
3
Π
u
) + C
2
H
4
→ n-C
4
H
3
(X
2
A′) + H(
2
S
1/2
)
. 105.
2001
Reactions of hydroxyl radical with dimethyl methylphosphonate and diethyl methylphosphonate. A fundamental mechanistic study
. 105:7834-7839.
2001
Theoretical study of the reaction mechanism of Fe atoms with H2O, H2S, O-2 and H+
. 105:7460-7467.
2001
Conformational distortions of metalloporphyrins with electron-withdrawing NO2 substituents at different meso positions. A structural analysis by polarized resonance Raman dispersion spectroscopy and molecular mechanics calculations
. 105:6680-6694.
2001
Vibrational analysis of metalloporphyrins with electron-withdrawing NO
2
substituents at different meso positions
. 105:6668-6679.
2001
Radiation chemistry of alternative fuel oxygenates: Substituted ethers
. 105:3521-3526.
2001
Ab initio MO study of the triplet C
3
H
4
potential energy surface and the reaction of C(
3
P
j
) with ethylene, C
2
H
4
. 105:1847-1856.
2001
Theoretical study on the reaction mechanism of nickel atoms with carbon dioxide
. 104:11622-11627.
2000
Theoretical study on the reaction mechanism of CO
2
with Mg
. 104:7646-7650.
2000
Thermochemistry of gas-phase molecular complexes of fluorobenzene and toluene with oxygen
. 103:7136-7138.
1999
Prediction of absolute rate constants for the reactions of NH
2
with alkanes from ab initio G2M/TST calculations
. 103:2088-2096.
1999
Vibronic and vibrational coherence and relaxation dynamics in the TCNE-HMB complex
. 102:4256-4265.
1998
Rate constant of the HONO+HONO→H
2
O+NO+NO
2
reaction from ab initio MO and TST calculations
. 102:1803-1807.
1998
Theoretical study of the structure, energetics, and the n-pi* electronic transition of the acetone plus nH(2)O (n = 1-3) complexes
. 101:9925-9934.
1997
Theoretical study on the mechanism of the dissociation of benzene. The C5H3+CH3 product channel
. 101:6781-6789.
1997
Using ab initio MO calculations to understand the photodissociation dynamics of CH2CCH2 and CH2C2
. 101:6638-6646.
1997
Experimental and theoretical studies of the unimolecular decomposition of nitrosobenzene: High-pressure rate constants and the C-N bond strength
. 101:6043-6047.
1997
On the theoretical investigation on spectroscopy of the electron donor-acceptor complex TCNE-HMB
. 101:4156-4162.
1997
Theoretical study of potential energy surface and thermal rate constants for the C6H5+H-2 and C6H6+H reactions
. 101:3189-3196.
1997
Thermochemistry of the gas phase molecular complex of benzene with oxygen
. 101:2607-2609.
1997
Ab initio study of the H+HONO reaction: Direct abstraction versus indirect exchange processes
. 101:60-66.
1997
A Crossed Beam and ab Initio Investigation on the Formation of Boronyldiacetylene ((HCCCCBO)-B-11; X-1 Sigma(+)) via the Reaction of the Boron Monoxide Radical ((BO)-B-11; X-2 Sigma(+)) with Diacetylene (C4H2; X-1 Sigma(+)(g))
2013
The C2H3+O-2 reaction revisited: Is multireference treatment of the wave function really critical?
2005
A combined crossed molecular beam and ab initio study of the reactions C-2(X-1 Sigma(+)(g), a(3)Pi(u))+C2H4 -> n-C4H3(X(2)A ')+H(S-2(1/2))
2001
A computational study of the OH(OD) plus CO reactions: Effects of pressure, temperature, and quantum-mechanical tunneling on product formation
2001
A theoretical investigation of the triplet carbon atom C(
3
P) plus vinyl radical C
2
H
3
(
2
A′) reaction and thermochemistry of C
3
H
n
(
n
=1-4) species
2001
Ab initio calculations of vibronic spectra and dynamics for small polyatomic molecules: Role of Duschinsky effect
1999
Research
category
CHEMISTRY, PHYSICAL
Category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Category
Identifiers
International Standard Serial Number (ISSN)
1089-5639
Electronic International Standard Serial Number (EISSN)
1520-5215
Other
journal abbreviation
J PHYS CHEM A