Unraveling the atmospheric oxidation mechanism and kinetics of naphthalene: Insights from theoretical exploration.

[1]  L. Pillier,et al.  Rate constant and branching ratio of the reaction of ethyl peroxy radicals with methyl peroxy radicals. , 2023, Physical chemistry chemical physics : PCCP.

[2]  S. Luo,et al.  Accurate rate constants for barrierless dissociation of ethanol: VRC-VTST and SS-QRRK calculations with the cheaper DFT method , 2023, Chemical Physics Letters.

[3]  K. F. Boersma,et al.  Nitrogen oxides in the free troposphere: implications for tropospheric oxidants and the interpretation of satellite NO2 measurements , 2023, Atmospheric Chemistry and Physics.

[4]  C. Johansson,et al.  Contribution of wood burning to exposures of PAHs and oxy-PAHs in Eastern Sweden , 2022, Atmospheric Chemistry and Physics.

[5]  Gehui Wang,et al.  Effects of NO2 and RH on secondary organic aerosol formation and light absorption from OH oxidation of ο-xylene. , 2022, Chemosphere.

[6]  J. Lelieveld,et al.  Polycyclic aromatic hydrocarbons (PAHs) and their alkylated, nitrated and oxygenated derivatives in the atmosphere over the Mediterranean and Middle East seas , 2022, Atmospheric Chemistry and Physics.

[7]  Y. Rudich,et al.  Optical Properties of Secondary Organic Aerosol Produced by Photooxidation of Naphthalene under NOx Condition , 2022, Environmental science & technology.

[8]  Feifei Feng,et al.  Polycyclic aromatic hydrocarbon and its effects on human health: An updated review. , 2022, Chemosphere.

[9]  B. Viskolcz,et al.  Formation and growth mechanisms of polycyclic aromatic hydrocarbons: A mini-review. , 2021, Chemosphere.

[10]  E. Izgorodina,et al.  A DLPNO‐CCSD(T) benchmarking study of intermolecular interactions of ionic liquids , 2021, J. Comput. Chem..

[11]  C. Cavallotti,et al.  On the radical behavior of large polycyclic aromatic hydrocarbons in soot formation and oxidation , 2021 .

[12]  Jiabin Huang,et al.  Exploring the OH-initiated reactions of styrene in the atmosphere and the role of van der Waals complex. , 2021, Chemosphere.

[13]  Peter Glarborg,et al.  Combustion chemistry in the twenty-first century: Developing theory-informed chemical kinetics models , 2021 .

[14]  Z. Wen,et al.  A theoretical study on the destruction of typical biomass tar components (toluene, phenol and naphthalene) by OH radical , 2021 .

[15]  Junming Ho,et al.  Accuracy of DLPNO-CCSD(T): Effect of Basis Set and System Size. , 2021, The journal of physical chemistry. A.

[16]  Gan Zhang,et al.  Triple Isotopes (δ13C, δ2H, and Δ14C) Compositions and Source Apportionment of Atmospheric Naphthalene: A Key Surrogate of Intermediate-Volatility Organic Compounds (IVOCs). , 2020, Environmental science & technology.

[17]  F. Neese,et al.  Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems. , 2019, The journal of physical chemistry. A.

[18]  D. Frenkel,et al.  The Lennard-Jones potential: when (not) to use it. , 2019, Physical chemistry chemical physics : PCCP.

[19]  N. Donahue,et al.  Supplementary material to "Peroxy Radical Chemistry and the Volatility Basis Set" , 2019 .

[20]  J. Mague,et al.  The structure and racemization of 1,2-bis(pentaphenylphenyl)benzene , 2019, Tetrahedron.

[21]  T. Zhu,et al.  Potentially Important Contribution of Gas-Phase Oxidation of Naphthalene and Methylnaphthalene to Secondary Organic Aerosol during Haze Events in Beijing. , 2019, Environmental science & technology.

[22]  K. Senthilkumar,et al.  A theoretical investigation on the mechanism and kinetics of the gas-phase reaction of naphthalene with OH radical , 2017, Theoretical Chemistry Accounts.

[23]  A. Lewis,et al.  A self-consistent, multivariate method for the determination of gas-phase rate coefficients, applied to reactions of atmospheric VOCs and the hydroxyl radical , 2017 .

[24]  T. Wallington,et al.  Photochemical ozone creation potentials for volatile organic compounds: Rationalization and estimation , 2017 .

[25]  D. Osborn.  Reaction Mechanisms on Multiwell Potential Energy Surfaces in Combustion (and Atmospheric) Chemistry. , 2017, Annual review of physical chemistry.

[26]  Qingzhu Zhang,et al.  Mechanism for the growth of polycyclic aromatic hydrocarbons from the reactions of naphthalene with cyclopentadienyl and indenyl. , 2016, Chemosphere.

[27]  D. Cocker,et al.  SOA formation from naphthalene, 1-methylnaphthalene, and 2-methylnaphthalene photooxidation , 2016 .

[28]  Frank Neese,et al.  Sparse maps--A systematic infrastructure for reduced-scaling electronic structure methods. II. Linear scaling domain based pair natural orbital coupled cluster theory. , 2016, The Journal of chemical physics.

[29]  S. Klippenstein,et al.  Comment on "When Rate Constants Are Not Enough". , 2016, The journal of physical chemistry. A.

[30]  M. Deleuze,et al.  Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the O2 addition reaction pathways. , 2015, Physical chemistry chemical physics : PCCP.

[31]  Zhuangjie Li,et al.  Kinetics Investigation of Reaction of Naphthalene with OH Radicals at 1–3 Torr and 240–340 K , 2014 .

[32]  M. Deleuze,et al.  Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the OH-addition pathway. , 2014, The journal of physical chemistry. A.

[33]  Y. Shang,et al.  Airborne quinones induce cytotoxicity and DNA damage in human lung epithelial A549 cells: the role of reactive oxygen species. , 2014, Chemosphere.

[34]  V. Pande,et al.  Chemical kinetics and mechanisms of complex systems: a perspective on recent theoretical advances. , 2014, Journal of the American Chemical Society.

[35]  M. P. Burke,et al.  Reformulation and solution of the master equation for multiple-well chemical reactions. , 2013, The journal of physical chemistry. A.

[36]  Shouming Zhou,et al.  Naphthalene SOA: redox activity and naphthoquinone gas-particle partitioning , 2013 .

[37]  Frank Neese,et al.  Natural triple excitations in local coupled cluster calculations with pair natural orbitals. , 2013, The Journal of chemical physics.

[38]  J. Orlando,et al.  Laboratory studies of organic peroxy radical chemistry: an overview with emphasis on recent issues of atmospheric significance. , 2012, Chemical Society reviews.

[39]  J. Arey,et al.  2-Formylcinnamaldehyde formation yield from the OH radical-initiated reaction of naphthalene: effect of NO(2) concentration. , 2012, Environmental science & technology.

[40]  Ling Lin,et al.  Atmospheric oxidation mechanism of naphthalene initiated by OH radical. A theoretical study. , 2012, Physical chemistry chemical physics : PCCP.

[41]  A. Cho,et al.  The chemical biology of naphthoquinones and its environmental implications. , 2012, Annual review of pharmacology and toxicology.

[42]  M. J. Elrod.  Kinetics study of the aromatic bicyclic peroxy radical + NO reaction: overall rate constant and nitrate product yield measurements. , 2011, The journal of physical chemistry. A.

[43]  Ji Yi Lee,et al.  Unique products from the reaction of naphthalene with the hydroxyl radical , 2009 .

[44]  Dimitrios G Liakos,et al.  Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis. , 2009, The Journal of chemical physics.

[45]  P. Taylor,et al.  A diagnostic for determining the quality of single‐reference electron correlation methods , 2009 .

[46]  John H. Seinfeld,et al.  Secondary organic aerosol formation from photooxidation of naphthalene and alkylnaphthalenes: implications for oxidation of intermediate volatility organic compounds (IVOCs) , 2009 .

[47]  L. Radom,et al.  An evaluation of harmonic vibrational frequency scale factors. , 2007, The journal of physical chemistry. A.

[48]  Jorge M. C. Marques,et al.  Symmetry numbers and chemical reaction rates , 2007 .

[49]  P. Seakins.  Product branching ratios in simple gas phase reactions , 2007 .

[50]  Qingzhu Zhang,et al.  Mechanism for OH-initiated photooxidation of naphthalene in the presence of O2 and NOx : A DFT study , 2006 .

[51]  Cornelius Zetzsch,et al.  Consecutive reactions of aromatic-OH adducts with NO, NO 2 and O 2 : benzene, naphthalene, toluene, m- and p-xylene, hexamethylbenzene, phenol, m-cresol and aniline , 2006 .

[52]  Donald G Truhlar,et al.  Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions. , 2006, Journal of chemical theory and computation.

[53]  M. King,et al.  Rate constants for the reaction of NO and HO2 with peroxy radicals formed from the reaction of OH, Cl or NO3 with alkenes, dienes and α,β-unsaturated carbonyls , 2003 .

[54]  A. Ravishankara,et al.  Nitrogen oxides in the nocturnal boundary layer: Simultaneous in situ measurements of NO3, N2O5, NO2, NO, and O3 , 2002 .

[55]  James A. Miller,et al.  From the time-dependent, multiple-well master equation to phenomenological rate coefficients , 2002 .

[56]  Leo Radom,et al.  An assessment of theoretical procedures for the calculation of reliable free radical thermochemistry: A recommended new procedure , 1998 .

[57]  R. Hites,et al.  OH Reaction Kinetics of Polycyclic Aromatic Hydrocarbons and Polychlorinated Dibenzo-p-dioxins and Dibenzofurans , 1998 .

[58]  C. J. Howard,et al.  Rate Coefficients for the Reactions of Some C3 to C5 Hydrocarbon Peroxy Radicals with NO , 1997 .

[59]  Paul J. Crutzen,et al.  An inverse modeling approach to investigate the global atmospheric methane cycle , 1997 .

[60]  V. H. Smith,et al.  Evaluation of 〈S2〉 in restricted, unrestricted Hartree–Fock, and density functional based theories , 1995 .

[61]  Roger Atkinson,et al.  Products of the gas-phase reactions of aromatic hydrocarbons: Effect of NO2 concentration , 1994 .

[62]  T. Dunning,et al.  Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .

[63]  S. M. Aschmann,et al.  Kinetics of the reactions of naphthalene, 2‐methylnaphthalene, and 2,3‐dimethylnaphthalene with OH radicals and with O3 at 295 ± 1 K , 1986 .

[64]  Roger Atkinson,et al.  Kinetics and mechanisms of the gas-phase reactions of the hydroxyl radical with organic compounds under atmospheric conditions , 1986 .

[65]  A. Winer,et al.  Kinetics of the gas-phase reactions of the hydroxyl radical with naphthalene, phenanthrene, and anthracene. , 1985, Environmental science & technology.

[66]  S. M. Aschmann,et al.  Kinetics of the reactions of naphthalene and biphenyl with hydroxyl radicals and with ozone at 294 .+-. 1 K. , 1984, Environmental science & technology.

[67]  R. Zellner,et al.  Kinetics of the Reactions of OH-Radicals with Benzene, Benzene-d6 and Naphthalene , 1983 .

[68]  C. Eckart.  The Penetration of a Potential Barrier by Electrons , 1930 .

[69]  S. Klippenstein.  From theoretical reaction dynamics to chemical modeling of combustion , 2017 .

[70]  B. Bugarski,et al.  Interactions of Molecules with cis and trans Double Bonds: A Theoretical Study of cis- and trans-2-Butene. , 2016, Chemphyschem : a European journal of chemical physics and physical chemistry.

[71]  M. Deleuze,et al.  Theoretical study of the oxidation mechanisms of naphthalene initiated by hydroxyl radicals: the H abstraction pathway. , 2014, The journal of physical chemistry. A.

[72]  Frank Neese,et al.  The ORCA program system , 2012 .

[73]  David,et al.  Gaussian basis sets for use in correlated molecular calculations . Ill . The atoms aluminum through argon , 1999 .

[74]  R P Mason,et al.  Redox cycling and sulphydryl arylation; their relative importance in the mechanism of quinone cytotoxicity to isolated hepatocytes. , 1988, Chemico-biological interactions.