JOURNAL OF PHYSICAL CHEMISTRY A

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JOURNAL OF PHYSICAL CHEMISTRY A Journal

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Exploring the Chemical Dynamics of Phenylethynyl Radical (C6H5CC; X(2)A(1)) Reactions with Allene (H2CCCH2; X(1)A(1)) and Methylacetylene (CH3CCH; 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 (C2D; X-2 Sigma(+)) with Propylene (C3H6; 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 Pi) with 1-Butyne (CH3CH2CCH; X(1)A '). 125:9536-9547. 2021
Theoretical Study of the Mechanism and Kinetics of the Oxidation of Cyclopenta[a]Naphthalenyl Radical C13H9 with Molecular Oxygen. 125:6796-6804. 2021
On the Mechanism of Soot Nucleation. III. The Fate and Facility of the E-Bridge. 125:6789-6795. 2021
Theoretical Study of the Phenoxy Radical Recombination with the O(P-3) 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 C5H6 Isomers via the Crossed Molecular Beam Reaction of the Methylidyne Radical (CH; X-2 Pi) with 1,2-Butadiene (CH3CHCCH2; 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 C9H6O and Indenyl C9H7 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 (CH3CC; X(2)A(1)) with Methylacetylene (H3CCCH; X(1)A(1)) and Allene (H2CCCH2; X(1)A(1)). 123:5446-5462. 2019
Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)-1,3-Butadiene (CH2CHCHCH2) 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 (CH3CC)-Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH3CCCCH). 122:6663-6672. 2018
O-2(b(1)Sigma(+)(g)) Removal by H-2, CO, N2O, CH4 , and C2H4 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-C14H10). 122:3980-4001. 2018
Combined Experimental and Computational Investigation of the Elementary Reaction of Ground State Atomic Carbon (C; P-3(j)) with Pyridine (C5H5N; X(1)A(1)) via Ring Expansion and Ring Degradation Pathways. 122:3128-3139. 2018
Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study. 121:9191-9200. 2017
O-2(b(1)Sigma(+)(g)) Quenching by O-2, CO2, H2O, 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-C10H22). 121:1261-1280. 2017
Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26). 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 + C3H6 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 (C₂; X¹Σ_g⁺/a³Π_u) with Propene (C₃H₆; X¹A'): Identification of the Resonantly Stabilized Free Radicals 1-and 3-Vinylpropargyl. 117:11783-11793. 2013
Theoretical Study of HOCl-Catalyzed Keto-Enol Tautomerization of beta-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 C6H3 Radicals. An Interface between Resonantly Stabilized and Aromatic Radicals. 115:10251-10258. 2011
Reactions of C2H 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 C5H3 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 (LiF)-Li-7 Target. 113:15031-15040. 2009
A Theoretical Study of the Reaction Mechanism and Product Branching Ratios of C2H + C2H4 and Related Reactions on the C4H5 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 C5H5 + C5H5 -> C10H10 -> C10H9 + H/C10H8 + 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 (C6H((XII)-I-2)) via the Crossed Beams Reaction of Dicarbon (C-2(X-1 Sigma(+)(g)/a(3)II(u))), with Diacetylene (C4H2(X-1 Sigma(+)(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 (C5H5-C5H4) 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, C3H5(X(2)A(2)), with methylacetylene (CH3CCH(X(1)A(1))), allene (H2CCCH2(X(1)A(1))), and their isotopomers. 111:4914-4921. 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 (C4H(X-2 Sigma(+))) and its isotopomers. 110:11265-11278. 2006
Unimolecular decomposition of chemically activated pentatetraene (H2CCCCCH2) 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 Sigma(+)(g)), with methylacetylene, CH3CCH(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 TiO2 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(D-1)+NH3 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(D-1)+CO2 reaction. 108:7983-7994. 2004
Theoretical study of the reaction mechanism of BO, B2O2, 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 NH3: 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(P-3)+CH4 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(³P) + C2H3(²A′) and CH(²Π) + C2H2(1Σg⁺) reactions and photodissociation of H2CC≡CH(²B1) at 193 and 242 nm: An ab initio/RRKM study. 105:11549-11559. 2001
Product branching ratios of the C(P-3)+C2H3((2)A ') and CH((2)Pi)+C2H2(1 Sigma(+)(g)) reactions and photodissociation of H2CC CH(B-2(1)) at 193 and 242 nm: an ab initio/RRKM study. 105:11549-11559. 2001
The dissociation energy of OH((XH3/2)-H-2) and the enthalpy of formation of OH(X-2 Pi(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 C2(X¹Σg⁺, a³Πu) + C2H4 → n-C4H3(X²A′) + H(²S1/2). 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 NO₂ 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 C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4. 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 CO2 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 NH2 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 -> H2O+NO+NO2 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(P-3) plus vinyl radical C2H3((2)A ') reaction and thermochemistry of C3Hn (n=1-4) species 2001
Ab initio calculations of vibronic spectra and dynamics for small polyatomic molecules: Role of Duschinsky effect 1999

category

CHEMISTRY, PHYSICAL Category
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL Category

International Standard Serial Number (ISSN)

1089-5639

Electronic International Standard Serial Number (EISSN)

1520-5215

journal abbreviation

J PHYS CHEM A