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Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-06, Vol.117 (23), p.4794-4816

2013

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Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study

Physical chemistry chemical physics : PCCP, 2017, Vol.19 (37), p.2541-25413

2017

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Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-11, Vol.122 (45), p.8819-8827

2018

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Scission of the Five-Membered Ring in 1‑H‑Inden-1-one C9H6O and Indenyl C9H7 in the Reactions with H and O Atoms

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-07, Vol.123 (27), p.5741-5752

2019

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Theoretical Study of the Mechanism and Kinetics of the Oxidation of Cyclopenta[a]Naphthalenyl Radical C13H9 with Molecular Oxygen

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-08, Vol.125 (31), p.6796-6804

2021

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Can the C5H5 + C5H5 → C10H10 → C10H9 + H/C10H8 + H2 Reaction Produce Naphthalene? An Ab Initio/RRKM Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-09, Vol.113 (36), p.9825-9833

2009

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The role of isovalency in the reactions of the cyano (CN), boron monoxide (BO), silicon nitride (SiN), and ethynyl (C2H) radicals with unsaturated hydrocarbons acetylene (C2H2) and ethylene (C2H4)

Chemical Society reviews, 2014-04, Vol.43 (8), p.271-2713

2014

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Theoretical study of unimolecular decomposition of allene cations

The Journal of chemical physics, 2008-12, Vol.129 (22), p.224311-224311-12

2008

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PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-05, Vol.116 (17), p.4248-4258

2012

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O2(b1Σg +) Removal by H2, CO, N2O, CH4, and C2H4 in the 300–800 K Temperature Range

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-06, Vol.122 (24), p.5283-5288

2018

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Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion Flames. I. Pathways Involving Benzene and Phenyl Radical

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-05, Vol.111 (19), p.3922-3931

2007

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Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2012-04, Vol.116 (16), p.4176-4191

2012

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Hydrogen Abstraction Acetylene Addition and Diels−Alder Mechanisms of PAH Formation: A Detailed Study Using First Principles Calculations

Journal of chemical theory and computation, 2005-09, Vol.1 (5), p.908-924

2005

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Photodissociation of benzene under collision-free conditions: an ab initio/Rice-Ramsperger-Kassel-Marcus study

The Journal of chemical physics, 2004-04, Vol.120 (15), p.7008-7017

2004

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Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-12, Vol.113 (52), p.14664-14669

2009

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Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-07, Vol.114 (29), p.7682-7692

2010

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Chemical Dynamics of Triacetylene Formation and Implications to the Synthesis of Polyynes in Titan's Atmosphere

Proceedings of the National Academy of Sciences - PNAS, 2009-09, Vol.106 (38), p.16078-16083

2009

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Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states

The Journal of chemical physics, 2005-10, Vol.123 (13), p.134320-134320

2005

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Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts—competing atomic hydrogen and methyl loss pathways

Physical chemistry chemical physics : PCCP, 2012-01, Vol.14 (2), p.720-729

2012

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Anharmonic Effect on Unimolecular Reactions with Application to the Photodissociation of Ethylene

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2007-07, Vol.111 (29), p.6722-6729

2007

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Computational modeling of biodegradable blends of starch amylose and poly-propylene carbonate

Polymer (Guilford), 2007-06, Vol.48 (13), p.3893-3901

2007

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Experimental and theoretical investigations of ionization/dissociation of cyclopentanone molecule in a femtosecond laser field

The Journal of chemical physics, 2008-11, Vol.129 (20), p.204302-204302

2008

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UV Photodissociation of Ethylamine Cation: A Combined Experimental and Theoretical Investigation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2010-12, Vol.114 (51), p.13296-13302

2010

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On the electron-induced isotope fractionation in low temperature 32O2/36O2 ices-ozone as a case study

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (2), p.421-427

2011

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Ab initio and RRKM study of photodissociation of azulene cation

Physical chemistry chemical physics : PCCP, 2006-03, Vol.8 (12), p.1404-1415

2006

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Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring

Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study

Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor

Scission of the Five-Membered Ring in 1‑H‑Inden-1-one C9H6O and Indenyl C9H7 in the Reactions with H and O Atoms

Theoretical Study of the Mechanism and Kinetics of the Oxidation of Cyclopenta[a]Naphthalenyl Radical C13H9 with Molecular Oxygen

Can the C5H5 + C5H5 → C10H10 → C10H9 + H/C10H8 + H2 Reaction Produce Naphthalene? An Ab Initio/RRKM Study

The role of isovalency in the reactions of the cyano (CN), boron monoxide (BO), silicon nitride (SiN), and ethynyl (C2H) radicals with unsaturated hydrocarbons acetylene (C2H2) and ethylene (C2H4)

Theoretical study of unimolecular decomposition of allene cations

PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene

O2(b1Σg +) Removal by H2, CO, N2O, CH4, and C2H4 in the 300–800 K Temperature Range

Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion Flames. I. Pathways Involving Benzene and Phenyl Radical

Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study

Hydrogen Abstraction Acetylene Addition and Diels−Alder Mechanisms of PAH Formation: A Detailed Study Using First Principles Calculations

Photodissociation of benzene under collision-free conditions: an ab initio/Rice-Ramsperger-Kassel-Marcus study

Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory

Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene

Chemical Dynamics of Triacetylene Formation and Implications to the Synthesis of Polyynes in Titan's Atmosphere

Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states

Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts—competing atomic hydrogen and methyl loss pathways

Anharmonic Effect on Unimolecular Reactions with Application to the Photodissociation of Ethylene

Computational modeling of biodegradable blends of starch amylose and poly-propylene carbonate

Experimental and theoretical investigations of ionization/dissociation of cyclopentanone molecule in a femtosecond laser field

UV Photodissociation of Ethylamine Cation: A Combined Experimental and Theoretical Investigation

On the electron-induced isotope fractionation in low temperature 32O2/36O2 ices-ozone as a case study

Ab initio and RRKM study of photodissociation of azulene cation

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