Mebel, Alexander
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Scholarly & Creative Works
selected publications
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Article
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2021Ozone Destruction due to the Recombination of Oxygen AtomsFull Text via DOI: 10.1063/5.0064361
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2021Theoretical Study of the Phenoxy Radical Recombination with the O(P-3) Atom, Phenyl plus Molecular Oxygen RevisitedFull Text via DOI: 10.1021/acs.jpca.1c01545 Web of Science: 000651786200016
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2021Gas-phase synthesis of benzene via the propargyl radical self-reactionFull Text via DOI: 10.1126/sciadv.abf0360 Web of Science: 000654198900015
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2021Mechanism and kinetics of the oxidation of 1,3-butadien-1-yl (n-C4H5): a theoretical studyFull Text via DOI: 10.1039/d1cp00567g Web of Science: 000639429100001
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2021Gas-phase pyrolysis of trans 3-pentenenitrile: competition between direct and isomerization-mediated dissociation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 23:6462-6471.Full Text via DOI: 10.1039/d1cp00104c Web of Science: 000632849700010
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2021Gas-phase synthesis of corannulene - a molecular building block of fullerenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 23:5740-5749.Full Text via DOI: 10.1039/d0cp06537d Web of Science: 000630207300060
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2021On the Synthesis of the Astronomically Elusive 1-Ethynyl-3-Silacyclopropenylidene (c-SiC4H2) Molecule in Circumstellar Envelopes of Carbon-rich Asymptotic Giant Branch Stars and Its Potential Role in the Formation of the Silicon Tetracarbide Chain (SiC4). ASTROPHYSICAL JOURNAL LETTERS. 908.Full Text via DOI: 10.3847/2041-8213/abde36 Web of Science: 000620500300001
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2021Gas-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 '). JOURNAL OF PHYSICAL CHEMISTRY A. 125:126-138.Full Text via DOI: 10.1021/acs.jpca.0c08731 Web of Science: 000611410000015
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2021Experimental and numerical studies of downward flame spread over PMMA with and without addition of tri phenyl phosphate ?Full Text via DOI: 10.1016/j.proci.2020.07.082 Web of Science: 000639552500011
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2021Formation of phenanthrenyl radicals via the reaction of acenaphthyl with acetyleneFull Text via DOI: 10.1016/j.proci.2020.06.347 Web of Science: 000667311600018
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2021Low-temperature gas-phase formation of indene in the interstellar medium. SCIENCE ADVANCES. 7.Full Text via DOI: 10.1126/sciadv.abd4044 Web of Science: 000634932800001
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2020Directed Gas Phase Formation of the Elusive Silylgermylidyne Radical (H3SiGe, X(2)A ''). CHEMPHYSCHEM. 22:184-191.Full Text via DOI: 10.1002/cphc.202000913 Web of Science: 000599087300001
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2020Formation of Phenanthrene via Recombination of Indenyl and Cyclopentadienyl Radicals: A Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY A. 124:9933-9941.Full Text via DOI: 10.1021/acs.jpca.0c09091 Web of Science: 000598115400004
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2020A chemical dynamics study on the gas-phase formation of triplet and singlet C5H2 carbenes. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 117:30142-30150.Full Text via DOI: 10.1073/pnas.2019257117 Web of Science: 000596583400001
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2020Iodoindenes: Synthesis and application to cross-coupling. TETRAHEDRON LETTERS. 61.Full Text via DOI: 10.1016/j.tetlet.2020.152427 Web of Science: 000579003400003
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2020Gas phase formation of cyclopentanaphthalene (benzindene) isomers via reactions of 5-and 6-indenyl radicals with vinylacetylene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 22:22493-22500.Full Text via DOI: 10.1039/d0cp03846f Web of Science: 000581179800031
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2020Directed Gas Phase Formation of Silene (H2SiCH2). CHEMISTRY-A EUROPEAN JOURNAL. 26:13584-13589.Full Text via DOI: 10.1002/chem.202002359 Web of Science: 000574859500001
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2020Calculation of Potential Energy Curves for Ar*-He Collision Complex. BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE. 47:300-302.Full Text via DOI: 10.3103/S1068335620100085 Web of Science: 000591932800003
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2020Gas Phase Synthesis of the Elusive Trisilacyclopropyl Radical (Si3H5) via Unimolecular Decomposition of Chemically Activated Doublet Trisilapropyl Radicals (Si3H7). JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 11:7874-7881.Full Text via DOI: 10.1021/acs.jpclett.0c02281 Web of Science: 000574906500057
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2020A chemical dynamics study on the gas phase formation of thioformaldehyde (H2CS) and its thiohydroxycarbene isomer (HCSH). PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 117:22712-22719.Full Text via DOI: 10.1073/pnas.2004881117 Web of Science: 000580028100025
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2020On the mechanism of soot nucleation. II. E-bridge formation at the PAH bay. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 22:17196-17204.Full Text via DOI: 10.1039/d0cp02554b Web of Science: 000556405200015
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2020Gas Phase Formation of Methylgermylene (HGeCH3). CHEMPHYSCHEM. 21:1898-1904.Full Text via DOI: 10.1002/cphc.202000392 Web of Science: 000565308400001
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2020Formation of phenanthrene via H-assisted isomerization of 2-ethynylbiphenyl produced in the reaction of phenyl with phenylacetylene. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS. 52:875-883.Full Text via DOI: 10.1002/kin.21406 Web of Science: 000555286700001
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2020Revisiting diacetyl and acetic acid flames: The role of the ketene plus OH reaction. COMBUSTION AND FLAME. 218:28-41.Full Text via DOI: 10.1016/j.combustflame.2020.04.021 Web of Science: 000541918700006
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2020Gas phase formation of phenalene via 10 Pi-aromatic, resonantly stabilized free radical intermediates. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 22:15381-15388.Full Text via DOI: 10.1039/d0cp02216k Web of Science: 000549894000021
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2020A Free-Radical Prompted Barrierless Gas-Phase Synthesis of Pentacene. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 59:11334-11338.Full Text via DOI: 10.1002/ange.202003402 Web of Science: 000545838600023
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2020Gas Phase Identification of the Elusive N-Hydroxyoxaziridine (c-H2CON(OH)): A Chiral Molecule. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 11:5383-5389.Full Text via DOI: 10.1021/acs.jpclett.0c01277 Web of Science: 000547468400067
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2020Gas-Phase Synthesis of 3-Vinylcyclopropene via the Crossed Beam Reaction of the Methylidyne Radical (CH; X-2 pi) with 1,3-Butadiene (CH2CHCHCH2; X(1)A(g)). CHEMPHYSCHEM. 21:1295-1309.Full Text via DOI: 10.1002/cphc.202000183 Web of Science: 000535061700001
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2020Spectroscopic and Theoretical Insights into Surprisingly Effective Sm(III) Extraction from Alkaline Aqueous Media by o-Phenylenediamine-Derived Sulfonamides. INORGANIC CHEMISTRY. 59:6884-6894.Full Text via DOI: 10.1021/acs.inorgchem.0c00309 Web of Science: 000535304900026
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2020Theoretical study of the reaction mechanism and kinetics of the phenyl plus propargyl association. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 22:6868-6880.Full Text via DOI: 10.1039/d0cp00306a Web of Science: 000524512700006
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2020The Elusive Ketene (H2CCO) Channel in the Infrared Multiphoton Dissociation of Solid 1,3,5-Trinitro-1,3,5-Triazinane (RDX). CHEMPHYSCHEM. 21:837-842.Full Text via DOI: 10.1002/cphc.201901202 Web of Science: 000522061500001
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2020On the mechanism of soot nucleation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 22:5314-5331.Full Text via DOI: 10.1039/d0cp00116c Web of Science: 000519248900046
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2020Conversion of acenaphthalene to phenalene via methylation: A theoretical study. COMBUSTION AND FLAME. 213:302-313.Full Text via DOI: 10.1016/j.combustflame.2019.11.038 Web of Science: 000520608500026
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2020Kinetics of Reactions of 1-and 2-Naphthyl with Propyne and Allene. BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE. 47:97-100.Full Text via DOI: 10.3103/S1068335620030057 Web of Science: 000534409200006
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2020Gas-Phase Formation of Fulvenallene (C7H6) via the Jahn-Teller Distorted Tropyl (C7H7) Radical Intermediate under Single-Collision Conditions. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 142:3205-3213.Full Text via DOI: 10.1021/jacs.9b13269 Web of Science: 000514255300059
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2020A Unified Mechanism on the Formation of Acenes, Helicenes, and Phenacenes in the Gas Phase. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 59:4051-4058.Full Text via DOI: 10.1002/anie.201913037 Web of Science: 000508745100001
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2020Ozone and oxygen atoms production in a dielectric barrier discharge in pure oxygen and O-2/CH4 mixtures. Modeling and experiment. PLASMA SOURCES SCIENCE & TECHNOLOGY. 29.Full Text via DOI: 10.1088/1361-6595/ab5da3 Web of Science: 000509888600001
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2019Computational investigation of energy transfer and line broadening for Ar* plus He collisions. JOURNAL OF CHEMICAL PHYSICS. 151.Full Text via DOI: 10.1063/1.5133043 Web of Science: 000505596000022
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2019Gas-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 '). JOURNAL OF PHYSICAL CHEMISTRY A. 123:10543-10555.Full Text via DOI: 10.1021/acs.jpca.9b09815 Web of Science: 000503114800010
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2019A Barrierless Pathway Accessing the C9H9 and C9H8 Potential Energy Surfaces via the Elementary Reaction of Benzene with 1-Propynyl. SCIENTIFIC REPORTS. 9.Full Text via DOI: 10.1038/s41598-019-53987-5 Web of Science: 000498609400001
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2019O-2(b(1)Sigma(+)(g)) removal by I-2 and NO at temperatures of 297-750 K. CHEMICAL PHYSICS LETTERS. 735.Full Text via DOI: 10.1016/j.cplett.2019.136774 Web of Science: 000489698800019
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2019A combined experimental and computational study on the reaction dynamics of the 1-propynyl radical (CH3CC; X(2)A(1)) with ethylene (H2CCH2; X(1)A(1g)) and the formation of 1-penten-3-yne (CH2CHCCCH3; X(1)A '). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 21:22308-22319.Full Text via DOI: 10.1039/c9cp04073k Web of Science: 000491079900010
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2019Directed Gas-Phase Synthesis of Triafulvene under Single-Collision Conditions. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION.Full Text via DOI: 10.1002/anie.201908039 Web of Science: 000484862100001
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2019Directed Gas‐Phase Synthesis of Triafulvene under Single‐Collision ConditionsFull Text via DOI: 10.1002/ange.201908039
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2019Molecular mass growth through ring expansion in polycyclic aromatic hydrocarbons via radical-radical reactions. NATURE COMMUNICATIONS. 10.Full Text via DOI: 10.1038/s41467-019-11652-5 Web of Science: 000480684500006
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2019How to add a five-membered ring to polycyclic aromatic hydrocarbons (PAHs) - molecular mass growth of the 2-naphthyl radical (C10H7) to benzindenes (C13H10) as a case study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 21:16737-16750.Full Text via DOI: 10.1039/c9cp02930c Web of Science: 000477987200032
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2019Gas Phase Formation of the Interstellar Molecule Methyltriacetylene. CHEMPHYSCHEM. 20:1912-1917.Full Text via DOI: 10.1002/cphc.201900305 Web of Science: 000478755500002
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2019Surface-enhanced Raman spectroscopy, Raman, and density functional theoretical analyses of fentanyl and six analogs. JOURNAL OF RAMAN SPECTROSCOPY.Full Text via DOI: 10.1002/jrs.5656 Web of Science: 000476292100001
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2019Scission of the Five-Membered Ring in 1-H-Inden-1-one C9H6O and Indenyl C9H7 in the Reactions with H and O Atoms. JOURNAL OF PHYSICAL CHEMISTRY A. 123:5741-5752.Full Text via DOI: 10.1021/acs.jpca.9b04578 Web of Science: 000475534100008
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2019Elucidating 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)). JOURNAL OF PHYSICAL CHEMISTRY A. 123:5446-5462.Full Text via DOI: 10.1021/acs.jpca.9b03716 Web of Science: 000474796100005
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2019Reactivity of the Indenyl Radical (C9H7) with Acetylene (C2H2) and Vinylacetylene (C4H4). CHEMPHYSCHEM. 20:1437-1447.Full Text via DOI: 10.1002/cphc.201900052 Web of Science: 000470785900004
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2019Aggregation induced emission enhancement ( AIEE) of tripodal pyrazole derivatives for sensing of nitroaromatics and vapor phase detection of picric acid. NEW JOURNAL OF CHEMISTRY. 43:7251-7258.Full Text via DOI: 10.1039/c9nj00166b Web of Science: 000468634300008
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2019Combined 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. JOURNAL OF PHYSICAL CHEMISTRY A. 123:4104-4118.Full Text via DOI: 10.1021/acs.jpca.9b00092 Web of Science: 000468369200003
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2019The mechanism and rate constants for oxidation of indenyl radical C9H7 with molecular oxygen O-2: a theoretical study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 21:8915-8924.Full Text via DOI: 10.1039/c9cp01122f Web of Science: 000474599300028
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2019Product channels of the reactions of O-2(b(1)Sigma(+)(g)). CHEMICAL PHYSICS. 521:85-91.Full Text via DOI: 10.1016/j.chemphys.2019.01.025 Web of Science: 000461463700012
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2019Gas phase synthesis of [4]-helicene. NATURE COMMUNICATIONS. 10.Full Text via DOI: 10.1038/s41467-019-09224-8 Web of Science: 000463170600009
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2019Micro Solid Phase Extraction Surface-Enhanced Raman Spectroscopy (mu-SPE/SERS) Screening Test for the Detection of the Synthetic Cannabinoid JWH-018 in Oral Fluid. ANALYTICAL CHEMISTRY. 91:4780-4789.Full Text via DOI: 10.1021/acs.analchem.9b00335 Web of Science: 000463683300069
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2019Directed Gas-Phase Formation of the Germaniumsilylene Butterfly Molecule (Ge(mu-H-2)Si). JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 10:1264-1271.Full Text via DOI: 10.1021/acs.jpclett.9b00284 Web of Science: 000463678800016
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2019Gas-Phase Synthesis of Triphenylene (C18H12). CHEMPHYSCHEM. 20:791-797.Full Text via DOI: 10.1002/cphc.201801154 Web of Science: 000461867600001
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2019Theoretical Study of the Reaction Phenyl plus Allyl and Related Benzyl Mechanism and Kinetics of the plus Vinyl Associations. JOURNAL OF PHYSICAL CHEMISTRY A. 123:1720-1729.Full Text via DOI: 10.1021/acs.jpca.9b00345 Web of Science: 000460996300003
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2019Reaction mechanism, rate constants, and product yields for the oxidation of embedded five-member ring radicals with atomic oxygen. CHEMICAL PHYSICS. 519.Full Text via DOI: 10.1016/j.chemphys.2018.12.006 Web of Science: 000455831700013
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2019Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical study. JOURNAL OF COMPUTATIONAL CHEMISTRY. 40.Full Text via DOI: 10.1002/jcc.25613 Web of Science: 000453013500011
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2019On the low-temperature limit of HACA. PROCEEDINGS OF THE COMBUSTION INSTITUTE. 37.Full Text via DOI: 10.1016/j.proci.2018.05.068 Web of Science: 000456612200101
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2018Low-temperature formation of polycyclic aromatic hydrocarbons in Titan's atmosphereFull Text via DOI: 10.1038/s41550-018-0585-y Web of Science: 000451991500018
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2018Rate constants for collision-induced emission of O-2(a(g)(1)) with He, Ne, Ar, Kr, N-2, CO2 and SF6 as collisional partners. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 20.Full Text via DOI: 10.1039/c8cp06231e Web of Science: 000452484800007
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2018Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical Microreactor. JOURNAL OF PHYSICAL CHEMISTRY A. 122.Full Text via DOI: 10.1021/acs.jpca.8b06837 Web of Science: 000451101200002
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2018Fundamental study of the ultrasonic induced degradation of the popular antihistamine, diphenhydramine (DPH). WATER RESEARCH. 144.Full Text via DOI: 10.1016/j.watres.2018.07.032 Web of Science: 000447569300025
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2018Kinetics of C10H7Br Pyrolysis. BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE. 45.Full Text via DOI: 10.3103/S106833561810007X Web of Science: 000453378600007
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2018Potential Energy Surface for Oxidation of Indenyl C9H7. BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE. 45.Full Text via DOI: 10.3103/S1068335618100019 Web of Science: 000453378600001
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2018Theoretical Calculation of Products Distribution in the Reaction of Atomic Carbon with Pyridine. BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE. 45.Full Text via DOI: 10.3103/S1068335618100032 Web of Science: 000453378600003
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2018Bimolecular Reaction Dynamics in the Phenyl-Silane System: Exploring the Prototype of a Radical Substitution Mechanism. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 9.Full Text via DOI: 10.1021/acs.jpclett.8b02303 Web of Science: 000444353900050
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2018A Combined Experimental and Computational Study on the Reaction Dynamics of the 1-Propynyl (CH3CC)-Acetylene (HCCH) System and the Formation of Methyldiacetylene (CH3CCCCH). JOURNAL OF PHYSICAL CHEMISTRY A. 122.Full Text via DOI: 10.1021/acs.jpca.8b05530 Web of Science: 000442959500002
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2018A Theoretical Study of Pyrolysis of exo-Tetrahydrodicyclopentadiene and Its Primary and Secondary Unimolecular Decomposition Products. JOURNAL OF PHYSICAL CHEMISTRY A. 122.Full Text via DOI: 10.1021/acs.jpca.8b02934 Web of Science: 000435019300002
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2018O-2(b(1)Sigma(+)(g)) Removal by H-2, CO, N2O, CH4 , and C2H4 in the 300-800 K Temperature Range. JOURNAL OF PHYSICAL CHEMISTRY A. 122.Full Text via DOI: 10.1021/acs.jpca.8b03122 Web of Science: 000436379600005
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2018Pyrene synthesis in circumstellar envelopes and its role in the formation of 2D nanostructuresFull Text via DOI: 10.1038/s41550-018-0399-y Web of Science: 000434351700022
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2018VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C10H8). JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 9.Full Text via DOI: 10.1021/acs.jpclett.8b01020 Web of Science: 000432756600026
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2018A combined crossed molecular beams and computational study on the formation of distinct resonantly stabilized C5H3 radicals via chemically activated C5H4 and C6H6 intermediates. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 20.Full Text via DOI: 10.1039/c8cp00357b Web of Science: 000431821800030
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2018Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates Ill: Butylbenzene Isomers (n-, s-, and t-C14H10). JOURNAL OF PHYSICAL CHEMISTRY A. 122.Full Text via DOI: 10.1021/acs.jpca.8b01836 Web of Science: 000431151600004
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20181,3,5-Tris-(4-(iso-propyl)-phenylsulfamoylmethyl)benzene as a potential Am(III) extractant: experimental and theoretical study of Sm(III) complexation and extraction and theoretical correlation with Am(III). MOLECULAR PHYSICS. 116.Full Text via DOI: 10.1080/00268976.2018.1471228 Web of Science: 000442634600031
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2018Collisional relaxation of O-2(a(1) Delta, upsilon=1, 2, 3) by CO2. CHEMICAL PHYSICS LETTERS. 691:456-461.Full Text via DOI: 10.1016/j.cplett.2017.11.052 Web of Science: 000418590200075
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2018Combined 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. JOURNAL OF PHYSICAL CHEMISTRY A. 122:3128-3139.
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2018Detailed, sterically-resolved modeling of soot oxidation: Role of O atoms, interplay with particle nanostructure, and emergence of inner particle burning. COMBUSTION AND FLAME. 188:284-306.Full Text via DOI: 10.1016/j.combustflame.2017.10.012 Web of Science: 000424859100025
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2018Directed gas phase formation of silicon dioxide and implications for the formation of interstellar silicates. NATURE COMMUNICATIONS. 9.
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2018Mechanism and Rate Constants of the CH3+ CH2CO Reaction: A Theoretical Study. INTERNATIONAL JOURNAL OF CHEMICAL KINETICS. 50:273-284.Full Text via DOI: 10.1002/kin.21156 Web of Science: 000426152100004
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2018Oxidation of cyclopentadienyl radical with molecular oxygen: A theoretical study. COMBUSTION AND FLAME. 191:309-319.Full Text via DOI: 10.1016/j.combustflame.2018.01.010 Web of Science: 000430527600027
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2018Quantum-Chemical Calculations of the Primary Reactions of Thermal Decomposition of Cyclopentadienone. COMBUSTION EXPLOSION AND SHOCK WAVES. 54:9-15.Full Text via DOI: 10.1134/S0010508218010021 Web of Science: 000427077200002
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2018Reaction mechanism, rate constants, and product yields for the oxidation of Cyclopentadienyl and embedded five-member ring, radicals with hydroxyl. COMBUSTION AND FLAME. 187:147-164.Full Text via DOI: 10.1016/j.combustflame.2017.09.005 Web of Science: 000414384000015
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2018Vibrationally Excited Ozone Relaxation by CO. BULLETIN OF THE LEBEDEV PHYSICS INSTITUTE. 45:67-70.Full Text via DOI: 10.3103/S1068335618030016 Web of Science: 000429236400001
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2017A Free-Radical Pathway to Hydrogenated Phenanthrene in Molecular Clouds-Low Temperature Growth of Polycyclic Aromatic Hydrocarbons. CHEMPHYSCHEM. 18:1971-1976.
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2017A vacuum ultraviolet photoionization study on high-temperature decomposition of JP-10 (exo-tetrahydrodicyclopentadiene). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 19:15780-15807.
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2017Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. I. n-Decane (n-C10H22). JOURNAL OF PHYSICAL CHEMISTRY A. 121:1261-1280.
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2017Combined Experimental and Computational Study on the Unimolecular Decomposition of JP-8 Jet Fuel Surrogates. II: n-Dodecane (n-C12H26). JOURNAL OF PHYSICAL CHEMISTRY A. 121:1281-1297.
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2017Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion Flames. JOURNAL OF PHYSICAL CHEMISTRY A. 121:901-926.
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2017Gas-Phase Synthesis of the Elusive Cyclooctatetraenyl Radical (C8H7) via Triplet Aromatic Cyclooctatetraene (C8H8) and Non-Aromatic Cyclooctatriene (C8H8) Intermediates. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 56:13655-13660.
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2017HACA's Heritage: A Free-Radical Pathway to Phenanthrene in Circumstellar Envelopes of Asymptotic Giant Branch Stars. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 56:4515-4519.
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2017Kinetic, product, and computational studies of the ultrasonic induced degradation of 4-methylcyclohexanemethanol (MCHM). WATER RESEARCH. 126:164-171.
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2017Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY A. 121:9191-9200.
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2017O-2(b(1)Sigma(+)(g)) Quenching by O-2, CO2, H2O, and N-2 at Temperatures of 300-800 K. JOURNAL OF PHYSICAL CHEMISTRY A. 121:7343-7348.
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2017Product channels of the reactions of Rb(6(2)P) with H-2, CH4 and C2H6. JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER. 196:46-52.Full Text via DOI: 10.1016/j.jqsrt.2017.03.032 Web of Science: 000403742200004
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2017Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 19:25401-25413.
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2017Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 19:14543-14554.
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2017Reaction mechanism, rate constants, and product yields for unimolecular and H-assisted decomposition of 2,4-cyclopentadienone and oxidation of cyclopentadienyl with atomic oxygen. COMBUSTION AND FLAME. 183:181-193.Full Text via DOI: 10.1016/j.combustflame.2017.05.015 Web of Science: 000406648300017
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2017Remarkably selective NH4+ binding and fluorescence sensing by tripodal tris(pyrazolyl) receptors derived from 1,3,5-triethylbenzene: structural and theoretical insights on the role of ion pairing. NEW JOURNAL OF CHEMISTRY. 41:14835-14838.Full Text via DOI: 10.1039/c7nj03213g Web of Science: 000417058800005
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2017Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthalene. PROCEEDINGS OF THE COMBUSTION INSTITUTE. 36:919-926.Full Text via DOI: 10.1016/j.proci.2016.07.013 Web of Science: 000397464200091
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2016Removal of Rb(6(2)P) by H-2, CH4, and C2H6. OPTICS LETTERS. 41.Full Text via DOI: 10.1364/OL.41.000669 Web of Science: 000369942900004
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2016Analysis of Geologically Relevant Metal Porphyrins Using Trapped Ion Mobility Spectrometry Mass Spectrometry and Theoretical Calculations. ENERGY & FUELS. 30:10341-10347.Full Text via DOI: 10.1021/acs.energyfuels.6b02388 Web of Science: 000390072900034
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2016Hydrogen-Abstraction/Acetylene-Addition Exposed. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 55:14983-14987.
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2016On the Formation of N3H3 Isomers in Irradiated Ammonia Bearing Ices: Triazene (H2NNNH) or Triimide (HNHNNH). CHEMPHYSCHEM. 17:2726-2735.
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2016Oxidation of the para-Tolyl Radical by Molecular Oxygen under Single-Collison Conditions: Formation of the para-Toloxy Radical. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 7:5121-5127.
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2016PENTACARBON DIOXIDE (C5O2) FORMATION AND ITS ROLE AS A TRACER OF SOLAR SYSTEM EVOLUTION. ASTROPHYSICAL JOURNAL LETTERS. 818.Full Text via DOI: 10.3847/2041-8205/818/2/L30 Web of Science: 000370444800009
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2016Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthalene. FARADAY DISCUSSIONS. 195:637-670.
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2016Reaction Mechanism and Product Branching Ratios of the CH + C3H6 Reaction: A Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY A. 120:1800-1812.
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2015A crossed molecular beam and ab initio study on the formation of 5-and 6-methyl-1,4-dihydronaphthalene (C11H12) via the reaction of meta-tolyl (C7H7) with 1,3-butadiene (C4H6). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 17:7699-7706.
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2015Formation of 2-and 1-methyl-1,4-dihydronaphthalene isomers via the crossed beam reactions of phenyl radicals (C6H5) with isoprene (CH2C(CH3)CHCH2) and 1,3-pentadiene (CH2CHCHCHCH3). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 17:530-540.
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2015Formation of 5-and 6-methyl-1H-indene (C10H10) via the reactions of the para-tolyl radical (C6H4CH3) with allene (H2CCCH2) and methylacetylene (HCCCH3) under single collision conditions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 17:10510-10519.
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2015GAS PHASE SYNTHESIS OF (ISO) QUINOLINE AND ITS ROLE IN THE FORMATION OF NUCLEOBASES IN THE INTERSTELLAR MEDIUM. ASTROPHYSICAL JOURNAL. 803.Full Text via DOI: 10.1088/0004-637X/803/2/53 Web of Science: 000353524500005
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2015Luminescence of the (O-2(a(1)Delta(g)))(2) collisional complex in the temperature range of 90-315 K: Experiment and theory. JOURNAL OF CHEMICAL PHYSICS. 143.
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2015Oxidation of Graphene-Edge Six- and Five-Member Rings by Molecular Oxygen. JOURNAL OF PHYSICAL CHEMISTRY A. 119:7528-7547.
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2015Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME study. PROCEEDINGS OF THE COMBUSTION INSTITUTE. 35:1861-1869.Full Text via DOI: 10.1016/j.proci.2014.06.135 Web of Science: 000348048800083
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2015Reaction mechanism and rate constants of the CH+CH4 reaction: a theoretical study. MOLECULAR PHYSICS. 113:1865-1872.Full Text via DOI: 10.1080/00268976.2015.1019584 Web of Science: 000357933400038
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2015Toward the Oxidation of the Phenyl Radical and Prevention of PAH Formation in Combustion Systems. JOURNAL OF PHYSICAL CHEMISTRY A. 119:7145-7154.
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2014An experimental and theoretical investigation of the formation of C7H7 isomers in the bimolecular reaction of dicarbon molecules with 1,3-pentadiene. CHEMICAL PHYSICS LETTERS. 607:92-99.Full Text via DOI: 10.1016/j.cplett.2014.05.058 Web of Science: 000338417400019
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2014Crossed 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 '). JOURNAL OF PHYSICAL CHEMISTRY A. 118:4372-4381.
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2014Directed Gas-Phase Formation of the Ethynylsulfidoboron Molecule. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 136:8387-8392.
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2014Dynamics of Chlorine Atom Reactions with Hydrocarbons: Insights from Imaging the Radical Product in Crossed Beams. JOURNAL OF PHYSICAL CHEMISTRY A. 118:9281-9295.
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2014Gas- Phase Synthesis of the Benzyl Radical ( C6H5CH2). ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 53:4608-4613.
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2014On the formation of ethynylbiphenyl (C14D5H5; C6D5C6H4CCH) isomers in the reaction of D5-phenyl radicals (C6D5; X(2)A(1)) with phenylacetylene (C6H5C2H; X(1)A(1)) under single collision conditions. CHEMICAL PHYSICS LETTERS. 595:230-236.Full Text via DOI: 10.1016/j.cplett.2014.02.013 Web of Science: 000332957100041
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2014Reaction Dynamics of the 4-Methylphenyl Radical (p-Tolyl) with 1,2-Butadiene (1-Methylallene): Are Methyl Groups Purely Spectators?. JOURNAL OF PHYSICAL CHEMISTRY A. 118:6181-6190.
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2014Reaction Mechanism and Product Branching Ratios of the CH + C3H8 Reaction: A Theoretical Study. JOURNAL OF PHYSICAL CHEMISTRY A. 118:9080-9086.
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2014Reaction dynamics of the 4-methylphenyl radical (C6H4CH3; p-tolyl) with isoprene (C5H8) - formation of dimethyldihydronaphthalenes. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16:16805-16814.
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2014Understanding the chemical dynamics of the reactions of dicarbon with 1-butyne, 2-butyne, and 1,2-butadiene - toward the formation of resonantly stabilized free radicals. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 16:12150-12163.
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2013A Combined Experimental and Theoretical Study on the Gas-Phase Synthesis of Toluene under Single Collision Conditions. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION. 52:7186-7189.
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2013A VUV photoionization study of the multichannel reaction of phenyl radicals with 1,3-butadiene under combustion relevant conditions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 15:341-347.
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2013Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic Ring. JOURNAL OF PHYSICAL CHEMISTRY A. 117:4794-4816.
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2013Gas-Phase Synthesis of Phenyl Oxoborane (C6H5BO) via the Reaction of Boron Monoxide with Benzene. JOURNAL OF ORGANIC CHEMISTRY. 78:11896-11900.
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2013H/D kinetic isotope effect in HCOOH cis-trans conversion of formic acid in noble gas matrices. CHEMICAL PHYSICS LETTERS. 574:47-50.Full Text via DOI: 10.1016/j.cplett.2013.04.052 Web of Science: 000320430800008
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2013Ionization/dissociation processes of methyl-substituted derivates of cyclopentanone in intense femtosecond laser field. CHEMICAL PHYSICS LETTERS. 586:21-28.Full Text via DOI: 10.1016/j.cplett.2013.09.009 Web of Science: 000325748900004
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2013Low-Temperature Mechanisms for the Formation of Substituted Azanaphthalenes through Consecutive CN and C2H Additions to Styrene and N-Methylenebenzenamine: A Theoretical Study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 135:7251-7263.
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2013Theoretical Investigation of the Mechanism and Product Branching Ratios of the Reactions of Cyano Radical with 1-and 2-Butyne and 1,2-Butadiene. JOURNAL OF PHYSICAL CHEMISTRY A. 117:741-755.
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2012AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC2Hx (x=0, 1, 2) ISOMERS. ASTROPHYSICAL JOURNAL. 761.Full Text via DOI: 10.1088/0004-637X/761/2/178 Web of Science: 000312090300097
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2012Crossed beam reaction of phenyl and D5-phenyl radicals with propene and deuterated counterparts-competing atomic hydrogen and methyl loss pathways. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 14:720-729.
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2012Gas-Phase Synthesis of the Silaisocyanoethylene Molecule (C2H3NSi). JOURNAL OF ORGANIC CHEMISTRY. 77:8574-8580.
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2012Investigation of reactions postulated to occur during inhibition of ribonucleotide reductases by 2 '-azido-2 '-deoxynucleotides. TETRAHEDRON. 68:5655-5667.
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2012Low temperature formation of naphthalene and its role in the synthesis of PAHs (Polycyclic Aromatic Hydrocarbons) in the interstellar medium. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 109:53-58.
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2012On the formation of phenyldiacetylene (C6H5CCCCH) and D5-phenyldiacetylene (C6D5CCCCH) studied under single collision conditions. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 14:2997-3003.
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2012PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-Dihydronaphthalene. JOURNAL OF PHYSICAL CHEMISTRY A. 116:4248-4258.
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2012Product branching ratios in photodissociation of phenyl radical: A theoretical ab initio/Rice-Ramsperger-Kassel-Marcus study. JOURNAL OF CHEMICAL PHYSICS. 136.
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2012Reaction Mechanism of Naphthyl Radicals with Molecular Oxygen. 1. Theoretical Study of the Potential Energy Surface. JOURNAL OF PHYSICAL CHEMISTRY A. 116:1571-1585.
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2012Reaction of Phenyl Radical with Propylene as a Possible Source of Indene and Other Polycyclic Aromatic Hydrocarbons: An Ab Initio/RRKM-ME Study. JOURNAL OF PHYSICAL CHEMISTRY A. 116:4176-4191.
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2012Separation mechanism of chiral impurities, ephedrine and pseudoephedrine, found in amphetamine-type substances using achiral modifiers in the gas phase. ANALYTICAL AND BIOANALYTICAL CHEMISTRY. 404:2407-2416.
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2012Synthesis of the Silaisocyanoacetylene Molecule. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 134:13896-13901.
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2011A CROSSED MOLECULAR BEAM, LOW-TEMPERATURE KINETICS, AND THEORETICAL INVESTIGATION OF THE REACTION OF THE CYANO RADICAL (CN) WITH 1,3-BUTADIENE (C4H6). A ROUTE TO COMPLEX NITROGEN-BEARING MOLECULES IN LOW-TEMPERATURE EXTRATERRESTRIAL ENVIRONMENTS. ASTROPHYSICAL JOURNAL. 742.Full Text via DOI: 10.1088/0004-637X/742/1/26 Web of Science: 000296783400026
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2011A Crossed Molecular Beams and Ab Initio Study on the Formation of C6H3 Radicals. An Interface between Resonantly Stabilized and Aromatic Radicals. JOURNAL OF PHYSICAL CHEMISTRY A. 115:10251-10258.
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2011A VUV Photoionization Study of the Formation of the Indene Molecule and Its Isomers. JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2:1731-1735.Full Text via DOI: 10.1021/jz200715u Web of Science: 000293191800016
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2011An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with 1,2-butadiene. CHEMICAL PHYSICS LETTERS. 518:29-37.Full Text via DOI: 10.1016/j.cplett.2011.10.064 Web of Science: 000298115500005
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2011Formation of benzene in the interstellar medium. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 108:452-457.
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2011Indene Formation under Single-Collision Conditions from the Reaction of Phenyl Radicals with Allene and Methylacetylene-A Crossed Molecular Beam and Ab Initio Study. CHEMISTRY-AN ASIAN JOURNAL. 6:3035-3047.
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2011MODELING OF THE RIBONUCLEOTIDE REDUCTASES SUBSTRATE REACTION. HYDROGEN ATOM ABSTRACTION BY A THIYL FREE RADICAL AND DETECTION OF THE RIBOSYL-BASED CARBON RADICAL BY PULSE RADIOLYSIS. COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS. 76:1223-1238.Full Text via DOI: 10.1135/cccc2011085 Web of Science: 000298004400005
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2011ON THE FORMATION OF ORTHO-BENZYNE (o-C6H4) UNDER SINGLE COLLISION CONDITIONS AND ITS ROLE IN INTERSTELLAR CHEMISTRY. ASTROPHYSICAL JOURNAL. 728.Full Text via DOI: 10.1088/0004-637X/728/2/141 Web of Science: 000286973600067
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2011On the Formation of Resonantly Stabilized C5H3 Radicals-A Crossed Beam and Ab Initio Study of the Reaction of Ground State Carbon Atoms with Vinylacetylene. JOURNAL OF PHYSICAL CHEMISTRY A. 115:593-601.
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2011On the electron-induced isotope fractionation in low temperature O-32(2)/O-36(2) ices-ozone as a case study. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 13:421-427.
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2011Reactions of C2H with 1-and 2-Butynes: An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching Ratios. JOURNAL OF PHYSICAL CHEMISTRY A. 115:2196-2207.
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2010AN EXPERIMENTAL AND THEORETICAL STUDY ON THE IONIZATION ENERGIES OF POLYYNES (H-(C C)(n)-H; n=1-9). ASTROPHYSICAL JOURNAL. 719:1884-1889.Full Text via DOI: 10.1088/0004-637X/719/2/1884 Web of Science: 000280658000067
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2010Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-Butadiene. JOURNAL OF PHYSICAL CHEMISTRY A. 114:7682-7692.
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2010An ab initio/RRKM study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with allene and methylacetylene. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 12:2606-2618.
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2010COSMIC-RAY-MEDIATED FORMATION OF BENZENE ON THE SURFACE OF SATURN'S MOON TITAN. ASTROPHYSICAL JOURNAL. 718:1243-1251.Full Text via DOI: 10.1088/0004-637X/718/2/1243 Web of Science: 000279976200055
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2010Crossed Molecular Beam Study on the Formation of Phenylacetylene and Its Relevance to Titan's Atmosphere. JOURNAL OF PHYSICAL CHEMISTRY A. 114:5256-5262.
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2010Effect of the Medium on Intramolecular H-Atom Tunneling: Cis-Trans Conversion of Formic Acid in Solid Matrixes of Noble Gases. JOURNAL OF PHYSICAL CHEMISTRY B. 114:17102-17112.
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2010Formation of the Phenyl Radical [C6H5 (X(2)A(1))] under Single Collision Conditions: A Crossed Molecular Beam and ab Initio Study. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 132:2672-2683.
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2010Hydroxyl Radical Substitution in Halogenated Carbonyls: Oxalic Acid Formation. JOURNAL OF PHYSICAL CHEMISTRY A. 114:2806-2820.
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2010Isomer specific spectroscopy of C10Hn, n=8-12: Exploring pathways to naphthalene in Titan's atmosphere. FARADAY DISCUSSIONS. 147:231-249.
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2010Mechanisms of formation of nitrogen-containing polycyclic aromatic compounds in low-temperature environments of planetary atmospheres: A theoretical study. FARADAY DISCUSSIONS. 147:479-494.
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2010On the Directed Gas Phase Synthesis of the Imidoborane Molecule (HNBH) - An Isoelectronic Molecule of Acetylene (HCCH). JOURNAL OF PHYSICAL CHEMISTRY A. 114:12148-12154.
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2010On the ionization energies of C4H3 isomers. CHEMICAL PHYSICS LETTERS. 485:281-285.Full Text via DOI: 10.1016/j.cplett.2009.12.027 Web of Science: 000273782600003
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2010PHOTODISSOCIATION OF THE DIACETYLENE DIMER AND IMPLICATIONS FOR HYDROCARBON GROWTH IN TITAN'S ATMOSPHERE. ASTROPHYSICAL JOURNAL. 714:1249-1255.Full Text via DOI: 10.1088/0004-637X/714/2/1249 Web of Science: 000276973100024
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2010Spectroscopic and Thermochemical Consequences of Site-Specific H-Atom Addition to Naphthalene. JOURNAL OF PHYSICAL CHEMISTRY A. 114:6255-6262.
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2010The conformation of end-groups is one determinant of carotenoid topology suitable for high fidelity molecular recognition: A study of beta- and epsilon-end-groups. ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS. 493:169-174.
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2010UV Photodissociation of Ethylamine Cation: A Combined Experimental and Theoretical Investigation. JOURNAL OF PHYSICAL CHEMISTRY A. 114:13296-13302.
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2010Untangling the chemical evolution of Titan's atmosphere and surface-from homogeneous to heterogeneous chemistry. FARADAY DISCUSSIONS. 147:429-478.
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2009Ionization and Dissociation Processes of Pyrrolidine in Intense Femtosecond Laser Field. JOURNAL OF PHYSICAL CHEMISTRY C. 113.Full Text via DOI: 10.1021/jp901857k Web of Science: 000267694900053
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2009A CROSSED MOLECULAR BEAMS STUDY ON THE FORMATION OF THE EXOTIC CYANOETHYNYL RADICAL IN TITAN'S ATMOSPHERE. ASTROPHYSICAL JOURNAL. 701:1797-1803.Full Text via DOI: 10.1088/0004-637X/701/2/1797 Web of Science: 000268761500071
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2009A Theoretical Study of the Reaction Mechanism and Product Branching Ratios of C2H + C2H4 and Related Reactions on the C4H5 Potential Energy Surface. JOURNAL OF PHYSICAL CHEMISTRY A. 113:11112-11128.
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2009A crossed beams and ab initio investigation on the formation of cyanodiacetylene in the reaction of cyano radicals with diacetylene. JOURNAL OF CHEMICAL PHYSICS. 130.
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2009An ab Initio/Rice-Ramsperger-Kassel-Marcus Study of the Reactions of Propenols with OH. Mechanism and Kinetics of H Abstraction Channels. JOURNAL OF PHYSICAL CHEMISTRY A. 113:10667-10677.
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2009Can the C5H5 + C5H5 -> C10H10 -> C10H9 + H/C10H8 + H-2 Reaction Produce Naphthalene? An Ab Initio/RRKM Study. JOURNAL OF PHYSICAL CHEMISTRY A. 113:9825-9833.
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2009Chemical dynamics of triacetylene formation and implications to the synthesis of polyynes in Titan's atmosphere. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 106:16078-16083.
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2009Crossed Molecular Beams Study on the Formation of Vinylacetylene in Titan's Atmosphere. JOURNAL OF PHYSICAL CHEMISTRY A. 113:11167-11173.
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2009Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM Theory. JOURNAL OF PHYSICAL CHEMISTRY A. 113:14664-14669.
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2009Formation 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))). JOURNAL OF PHYSICAL CHEMISTRY A. 113:1210-1217.
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2009Matrix reorganization with intramolecular tunneling of H atom: Formic acid in Ar matrix. JOURNAL OF CHEMICAL PHYSICS. 130.
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2009On the calculation of the dissociation rate constant of the water dimer by the ab initio anharmonic RRKM theory. CHEMICAL PHYSICS LETTERS. 470:210-214.Full Text via DOI: 10.1016/j.cplett.2009.01.074 Web of Science: 000263791700011
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2009Quantum Chemical Modeling of Photoabsorption Properties of Two- and Three-Nitrogen Vacancy Point Defects in Diamond. JOURNAL OF PHYSICAL CHEMISTRY C. 113:10432-10440.Full Text via DOI: 10.1021/jp9012703 Web of Science: 000266930400021
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2009Quantum Chemical Modeling of Photoadsorption Properties of the Nitrogen-Vacancy Pint Defect in Diamond. JOURNAL OF COMPUTATIONAL CHEMISTRY. 30:119-131.
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2009Reaction dynamics of the phenyl radical (C6H5) with 1-butyne (HCCC2H5) and 2-butyne (CH3CCCH3). CHEMICAL PHYSICS LETTERS. 481:46-53.Full Text via DOI: 10.1016/j.cplett.2009.09.057 Web of Science: 000270902900011
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2009Reaction dynamics of the phenyl radical with 1,2-butadiene. CHEMICAL PHYSICS LETTERS. 474:51-56.Full Text via DOI: 10.1016/j.cplett.2009.04.041 Web of Science: 000266115800011
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2009UV Photodissociation of Cyanoacetylene: A Combined Ion Imaging and Theoretical Investigation. JOURNAL OF PHYSICAL CHEMISTRY A. 113:11182-11186.
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2008Ligand induced ferromagnetism in ZnO nanostructuresFull Text via DOI: 10.1063/1.3001925 Web of Science: 000260572300068
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2008An 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. JOURNAL OF PHYSICAL CHEMISTRY A. 112:700-716.
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2008Experimental and theoretical investigations of ionization/dissociation of cyclopentanone molecule in a femtosecond laser field. JOURNAL OF CHEMICAL PHYSICS. 129.
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2008First detection of the C-s symmetric isomer of carbon hexaoxide (CO6) at, 10 K. CHEMICAL PHYSICS LETTERS. 450:312-317.Full Text via DOI: 10.1016/j.cplett.2007.11.052 Web of Science: 000252694000026
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2008H elimination and metastable lifetimes in the UV photoexcitation of diacetylene. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA. 105:12713-12718.
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2008On the formation of higher carbon oxides in extreme environments. CHEMICAL PHYSICS LETTERS. 465:1-9.Full Text via DOI: 10.1016/j.cplett.2008.07.076 Web of Science: 000260259100001
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2008Photoinduced mechanism of formation and growth of polycyclic aromatic hydrocarbons in low-temperature environments via successive ethynyl radical additions. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY. 130:13618-13629.
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2008Potential energy surfaces for the lowest excited states of the nitrogen-vacancy point defects in diamonds: A quantum chemical study. CHEMICAL PHYSICS LETTERS. 462:251-255.Full Text via DOI: 10.1016/j.cplett.2008.07.067 Web of Science: 000258830900023
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2008Theoretical study of multiphoton ionization of cyclohexadienes and unimolecular decomposition of their mono- and dications. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 10:2321-2331.
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2008Theoretical study of the reaction mechanism of ethynyl radical with benzene and related reactions on the C8H7 potential energy surface. CHEMICAL PHYSICS LETTERS. 459:54-59.Full Text via DOI: 10.1016/j.cplett.2008.05.043 Web of Science: 000256933700009
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2008Theoretical study of unimolecular decomposition of allene cations. JOURNAL OF CHEMICAL PHYSICS. 129.
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2007Photodissociation of S atom containing amino acid chromophoresFull Text via DOI: 10.1063/1.2761916 Web of Science: 000248760300016
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2007Modeling the hydration and proton transport in solid electrolytes based on phenolsulfonic acids. RUSSIAN JOURNAL OF ELECTROCHEMISTRY. 43.Full Text via DOI: 10.1134/S1023193507050023 Web of Science: 000247212300002
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2007A crossed beam investigation of the reactions of tricarbon molecules, C(3)(X(1)Sigma(+)(g)),with acetylene, C(2)H(2)(X(1)Sigma(+)(g)), ethylene, C(2)H(4)(X(1)A(g)), and benzene, C(6)H(6)(X(1)A(1g)). CHEMICAL PHYSICS LETTERS. 449:44-52.Full Text via DOI: 10.1016/j.cplett.2007.10.041 Web of Science: 000251575300009
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2007A crossed molecular beam study on the formation of hexenediynyl radicals (H(2)CCCCCCH; C(6)H(3) (X(2)A')) via reactions of tricarbon molecules, C(3)(X(1) Sigma(+)(g)), with allene (H(2)CCCH(2); X(1)A(1)) and methylacetylene (CH(3)CCH; X(1)A(1)). PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 9:1972-1979.
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2007A crossed molecular beams study of the reaction of dicarbon molecules with benzene. CHEMICAL PHYSICS LETTERS. 436:7-14.Full Text via DOI: 10.1016/j.cplett.2006.12.094 Web of Science: 000244946400002
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2007A crossed molecular beams study on the formation and energetics of the resonantly stabilized free i-C(4)H(3) (X(2)A ') radical and its isotopomers. CHEMICAL PHYSICS. 335:95-108.Full Text via DOI: 10.1016/j.chemphys.2007.03.027 Web of Science: 000247844100001
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2007Ab Initio Calculations of Electronic Transitions and Photoabsorption and Photoluminescence Spectra of Silica and Germania Nanoparticles. PHYSICO-CHEMICAL PHENOMENA IN THIN FILMS AND AT SOLID SURFACES. 34.Full Text via DOI: 10.1016/S1079-4050(06)34004-5 Web of Science: 000311384400004
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2007Ab initio G3-type/statistical theory study of the formation of indene in combustion flames. I. Pathways involving benzene and phenyl radical. JOURNAL OF PHYSICAL CHEMISTRY A. 111:3922-3931.
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2007Anharmonic effect on unimolecular reactions with application to the photodissociation of ethylene. JOURNAL OF PHYSICAL CHEMISTRY A. 111:6722-6729.
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2007Computational modeling of biodegradable blends of starch amylose and poly-propylene carbonate. POLYMER. 48:3893-3901.Full Text via DOI: 10.1016/j.polymer.2007.04.059 Web of Science: 000248842600035
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2007Crossed 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. JOURNAL OF PHYSICAL CHEMISTRY A. 111:4914-4921.
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2007Density Matrix Treatments of Ultrafast Radiationless Transitions. PHYSICO-CHEMICAL PHENOMENA IN THIN FILMS AND AT SOLID SURFACES. 34.Full Text via DOI: 10.1016/S1079-4050(06)34005-7 Web of Science: 000311384400005
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2007Electronic excitations of hypervalent configurations in amorphous selenium: Quantum-chemical modeling. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 52:1407-1414.Full Text via DOI: 10.1134/S0036023607090161 Web of Science: 000249630600016
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2007Experimental and theoretical investigation of high-power laser ionization and dissociation of methane. JOURNAL OF PHYSICAL CHEMISTRY A. 111:9405-9416.
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2007First detection of the C-2 symmetric isomer of carbon pentaoxide (CO5) at 10 K. CHEMICAL PHYSICS LETTERS. 443:49-54.Full Text via DOI: 10.1016/j.cplett.2007.06.009 Web of Science: 000248434600010
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2007First infrared spectroscopic detection of the monobridged diboranyl radical (B2H5, C-2v) and its d5-isotopomer in low-temperature diborane ices. INORGANIC CHEMISTRY. 46:5739-5743.
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2007Hydroxyl radical mediated degradation of phenylarsonic acid. JOURNAL OF PHYSICAL CHEMISTRY A. 111:7819-7824.
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2007Novel detection of the C-2v isomer of carbon tetraoxide (CO4). CHEMICAL PHYSICS LETTERS. 440:105-109.Full Text via DOI: 10.1016/j.cplett.2007.04.043 Web of Science: 000246836600020
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2007Optical properties of oxygen vacancies in germanium oxides: Quantum chemical modeling of photoexcitation and photoluminescence. JOURNAL OF PHYSICAL CHEMISTRY A. 111:9479-9485.
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2007Photodissociation of 1,3,5-triazine: An ab initio and RRKM study. JOURNAL OF PHYSICAL CHEMISTRY A. 111:9591-9599.
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2007Prediction of product branching ratios in the C(P-3)+C2H2 -> I-C3H+H/c-C3H+H/C-3+H-2 reaction using ab initio coupled clusters calculations extrapolated to the complete basis set combined with Rice-Ramsperger-Kassel-Marcus and radiationless transition theories. JOURNAL OF CHEMICAL PHYSICS. 126.
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2007The 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. JOURNAL OF PHYSICAL CHEMISTRY A. 111:9532-9543.
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2007The reaction of tricarbon with acetylene: An Ab initio/RRKM study of the potential energy surface and product branching ratios. JOURNAL OF PHYSICAL CHEMISTRY A. 111:6704-6712.
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2007Theoretical investigations of spectroscopy and excited state dynamics of adenine. CHEMICAL PHYSICS LETTERS. 445:361-369.Full Text via DOI: 10.1016/j.cplett.2007.08.011 Web of Science: 000250367100054
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2007Ultrafast Radiationless Transitions. PHYSICO-CHEMICAL PHENOMENA IN THIN FILMS AND AT SOLID SURFACES. 34.Full Text via DOI: 10.1016/S1079-4050(06)34006-9 Web of Science: 000311384400006
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2007Unimolecular decomposition of chemically activated singlet and triplet D3-methyldiacetylene molecules. CHEMICAL PHYSICS LETTERS. 444:220-225.Full Text via DOI: 10.1016/j.cplett.2007.07.006 Web of Science: 000249600500002
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2006A combined experimental and theoretical study of the reaction of dicarbon (C(2)) with D1-acetylene (HCCD): Possible mechanisms for deuterium enrichment in the interstellar D1-butadiynyl radical, CCCCD(Chi(2)Sigma(+)). ASTROPHYSICAL JOURNAL. 653:1577-1582.Full Text via DOI: 10.1086/508870 Web of Science: 000242955200066
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2006Ab initio and RRKM study of photodissociation of azulene cation. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 8:1404-1415.
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2006Absorption cross sections of NH3, NH2D, NHD2, and ND3 in the spectral range 140-220 nm and implications for planetary isotopic fractionation. ASTROPHYSICAL JOURNAL. 647:1535-1542.Full Text via DOI: 10.1086/505615 Web of Science: 000239830000068
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2006Acetylene elimination in photodissociation of neutral azulene and its cation: An ab initio and RRKM study. JOURNAL OF THE CHINESE CHEMICAL SOCIETY. 53:161-168.Full Text via DOI: 10.1002/jccs.200600018 Web of Science: 000235896500020
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2006Chemical dynamics of the formation of the 1,3-butadiynyl radical (C4H(X-2 Sigma(+))) and its isotopomers. JOURNAL OF PHYSICAL CHEMISTRY A. 110:11265-11278.
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2006Identification of the D-3h isomer of carbon trioxide (CO3) and its implications for atmospheric chemistry. CHEMPHYSCHEM. 7:2508-2513.
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2006Infrared vibrational spectroscopy of cis-dichloroethene in Rydberg states. JOURNAL OF CHEMICAL PHYSICS. 124.
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2006Photoluminescence of oxygen-deficient defects in germanium oxides: A quantum chemical study. JOURNAL OF CHEMICAL PHYSICS. 125.
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2006Potential 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. JOURNAL OF PHYSICAL CHEMISTRY A. 110:2421-2433.
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2006Quantum-chemical study of crystal formation of supramolecular silver compounds with trans-1,2-bis(4-pyridyl)ethylene and their electronic absorption spectra. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 51:925-940.Full Text via DOI: 10.1134/S0036023606060131 Web of Science: 000245664900013
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2006Reaction dynamics of carbon-bearing radicals in circumstellar envelopes of carbon stars. FARADAY DISCUSSIONS. 133:245-275.
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2006Theoretical study of host-guest interaction and its manifestations in the properties of model endohedral fullerenes with small covalent molecules inside the C-n and CnHm cages. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 51:S1-S27.Full Text via DOI: 10.1134/S0036023606130018 Web of Science: 000253384000001
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2006Theoretical study of isomerism, structure, and stability of dimers of C-doped aluminide clusters (C@Al-12)(2) and (C@Al-12)(L@Al-12) (L = Si, Ge). RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 51:599-607.Full Text via DOI: 10.1134/S0036023606040152 Web of Science: 000245664700015
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2006Unimolecular decomposition of chemically activated pentatetraene (H2CCCCCH2) intermediates: A crossed beams study of dicarbon molecule reactions with allene. JOURNAL OF PHYSICAL CHEMISTRY A. 110:10699-10707.
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2005Photodissociation dynamics of pyridineFull Text via DOI: 10.1063/1.1994849 Web of Science: 000231168700025
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2005A matrix isolation study of the C-s symmetric OCNO(X(2)A ") radical. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 7:4089-4095.
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2005Ab initio study of host-guest interaction in model endohedral fullerenes with benzene and borazole molecules inside the C-84 (D-6h) cage. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 50:1702-1709.Web of Science: 000233453800009
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2005An improved potential energy surface for the F+H-2 reaction. CHEMICAL PHYSICS. 308:259-266.Full Text via DOI: 10.1016/j.chemphys.2004.05.028 Web of Science: 000226156200008
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2005Bond lengths and diameters of armchair single wall carbon nanotubes. CHEMICAL PHYSICS LETTERS. 407:266-271.Full Text via DOI: 10.1016/j.cplett.2005.03.088 Web of Science: 000229403800005
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2005Fragmentation of heme and hemin(+) with sequential loss of carboxymethyl groups: A DFT and mass-spectrometry study. CHEMICAL PHYSICS LETTERS. 415:362-369.Full Text via DOI: 10.1016/j.cplett.2005.09.036 Web of Science: 000233736600036
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2005Hydrogen abstraction acetylene addition and Diels-Alder mechanisms of PAH formation: A detailed study using first principles calculations. JOURNAL OF CHEMICAL THEORY AND COMPUTATION. 1:908-924.
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2005Investigating the mechanism for the formation of nitrous oxide [N2O(X-1 Sigma(+))] in extraterrestrial ices. ASTROPHYSICAL JOURNAL. 624:436-447.Full Text via DOI: 10.1086/428933 Web of Science: 000228554200043
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2005Isomerism of doped aluminum clusters with the icosahedral [Al-12] cage. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 50:S17-S40.Web of Science: 000230322800002
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2005Photodissociation of Azulene at 193 nm: Ab initio and RRKM study. JOURNAL OF PHYSICAL CHEMISTRY A. 109:8774-8784.
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2005Photoluminescence of oxygen-containing surface defects in germanium oxides: A theoretical study. JOURNAL OF CHEMICAL PHYSICS. 123.
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2005Potential energy surface and product branching ratios for the reaction of F(P-2) with the methyl radical: An ab initio/RRKM study. CHEMICAL PHYSICS LETTERS. 406:60-74.Full Text via DOI: 10.1016/j.cplett.2005.02.081 Web of Science: 000228612200011
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2005Potential energy surfaces in coulomb explosion of polyatomic molecules: Benzene and cyclohexane trications and acetylene dication. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. 102:506-519.Full Text via DOI: 10.1002/qua.20436 Web of Science: 000228227700006
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2005Quantum-chemical simulation of the optical properties of O=X and O2X point defects in silicon and germanium oxides. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 50:1912-1920.Web of Science: 000234310200014
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2005The reaction of phenyl radical with molecular oxygen: A G2M study of the potential energy surface. JOURNAL OF PHYSICAL CHEMISTRY A. 109:6114-6127.
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2005Theoretical study of host-guest interaction in model endohedral fullerenes with linear triatomic and tetratomic molecules inside the C-70 (D-5h) cage. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 50:1903-1911.Web of Science: 000234310200013
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2005Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic states. JOURNAL OF CHEMICAL PHYSICS. 123.
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2005Theoretical study of the isomerism of stepwise-hydrogenated alulminum clusters Al13H2n- (n=0-6) with the centered icosahedral Al-13 framework. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 50.Web of Science: 000226954900009
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2005Two-photon vibronic spectroscopy of allene at 7.0-10.5 eV: experiment and theory. MOLECULAR PHYSICS. 103.Full Text via DOI: 10.1080/00268970512331317354 Web of Science: 000226264200010
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2004Ab Initio/RRKM study of the O(D-1)+NH3 reaction: Prediction of product branching ratios. JOURNAL OF PHYSICAL CHEMISTRY A. 108.Full Text via DOI: 10.1021/jp0458452 Web of Science: 000225924800021
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2004Theoretical study of the association of icosahedral doped aluminide clusters: (L@Al-12)(2) and (L@Al-12)(L'@Al-12) dimers (L, L' = Si and Ge). RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 49.Web of Science: 000226040400019
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2004Ab initio Potential Energy Surfaces of Large Reaction SystemsFull Text via DOI: 10.1002/chin.200447275
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2004Theoretical study of TiO-catalyzed hydrogenation of carbon dioxide to formic acid. JOURNAL OF PHYSICAL CHEMISTRY A. 108.Full Text via DOI: 10.1021/jp047424q Web of Science: 000225079100027
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2004Theoretical study of isomerism in alanes LAl12H12 with metal cations inside and outside of the icosahedral anion Al12H122-. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 49.Web of Science: 000224941200014
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2004Theoretical study of the reaction mechanism of nitrogen hydrogenation on transition metal oxides (TiO, VO, and CuO). CHEMICAL PHYSICS. 304.Full Text via DOI: 10.1016/j.chemphys.2004.06.045 Web of Science: 000223839800008
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2004Reaction mechanism of hydrogenation of carbon dioxide to formic acid in the presence of scandium oxide: a density functional study. CHEMICAL PHYSICS LETTERS. 396.Full Text via DOI: 10.1016/j.cplett.2004.07.113 Web of Science: 000223972300015
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2004Theoretical study of isomerism in doped aluminides LAl12. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 49.Web of Science: 000224291700015
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2004Theoretical study of oxygen isotope exchange and quenching in the O(D-1)+CO2 reaction. JOURNAL OF PHYSICAL CHEMISTRY A. 108.Full Text via DOI: 10.1021/jp049315h Web of Science: 000224071600029
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2004Dissociation pathways of cyclohexane trication. CHEMICAL PHYSICS LETTERS. 393.Full Text via DOI: 10.1016/j.cplett.2004.06.088 Web of Science: 000223043100035
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2004Rate constant for H-atom tunneling in the fluorene-acridine system based on DFT potential energy surface. CHEMICAL PHYSICS. 303.Full Text via DOI: 10.1016/j.chemphys.2004.04.014 Web of Science: 000222786800013
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2004Photoisomerization and photodissociation of aniline and 4-methylpyridineFull Text via DOI: 10.1021/ja0483894 Web of Science: 000222704700052
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2004Theoretical study of host-guest interaction in model endohedral fullerenes with tetrahedral molecules and ions of MH4 hydrides inside the C60H36, C60H24, C-84, and C-60 cages. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 49.Web of Science: 000223396300010
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2004Theoretical study of host-guest interaction in model endohedral fullerenes with CH4 and He-4 into the C60H36, C60H24, C-84, and C-60 cages. RUSSIAN JOURNAL OF INORGANIC CHEMISTRY. 49.Web of Science: 000221777700012
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2004Theoretical Study of the Reaction Mechanism of BO, B2O2, and BS with H2Full Text via DOI: 10.1002/chin.200414003
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2004Photodissociation of benzene under collision-free conditions: An ab initio/Rice-Ramsperger-Kassel-Marcus study. JOURNAL OF CHEMICAL PHYSICS. 120.Full Text via DOI: 10.1063/1.1676275 Web of Science: 000220585300024
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2004Singularity of proton transport in salts of orthoperiodic and orthotellurium acids: theoretical modeling using density functional calculations. DALTON TRANSACTIONS.Full Text via DOI: 10.1039/b401823k Web of Science: 000222616900021
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2004Theoretical study of the reaction mechanism of BO, B2O2, and BS with H-2. JOURNAL OF PHYSICAL CHEMISTRY A. 108.Full Text via DOI: 10.1021/jp0357471 Web of Science: 000188199600015
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2004Untangling the formation of the cyclic carbon trioxide isomer in low temperature carbon dioxide ices. PHYSICAL CHEMISTRY CHEMICAL PHYSICS. 6.Full Text via DOI: 10.1039/b315626p Web of Science: 000188894400011
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2003Quantum chemical modeling of photoabsorption and photoluminescence of the [AlO4](0) defect in bulk SiO2. JOURNAL OF CHEMICAL PHYSICS. 119.Full Text via DOI: 10.1063/1.1622660 Web of Science: 000186492900046
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2003A crossed beam and ab initio study of the C-2(X-1 Sigma(+)(g)/a(3)Pi(u))+C2H2(X-1 Sigma(+)(g)) reactionsFull Text via DOI: 10.1016/j.cplett.2003.10.023 Web of Science: 000186855600017
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2003H and CH3 eliminations in the photodissociation of chlorotolueneFull Text via DOI: 10.1063/1.1609393 Web of Science: 000185703100010
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2003Accurate prediction of excitation energies to high-lying Rydberg electronic states: Rydberg states of acetylene as a case studyFull Text via DOI: 10.1063/1.1605092 Web of Science: 000185421400023
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2003Photodissociation dynamics of fluorobenzeneFull Text via DOI: 10.1021/ja030185k Web of Science: 000184654700056
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2003Azido-nitrene is probably the N-4 molecule observed in mass spectrometric experimentsFull Text via DOI: 10.1021/jp034017q Web of Science: 000184084200012
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2003Theoretical study of the reaction mechanism of boron atom with carbon dioxideFull Text via DOI: 10.1016/S0009-2614(03)00964-3 Web of Science: 000184086600038
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2003Reaction Mechanism of N2/H2 Conversion to NH3: A Theoretical StudyFull Text via DOI: 10.1002/chin.200326005
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2003Reaction mechanism of the synthesis of ammonia in the N-2/H-2/BeO and N-2/H-2/FeO systems: A theoretical studyFull Text via DOI: 10.1021/jp034416l Web of Science: 000183667800015
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2003Reaction mechanism of nitrogen hydrogenation in the presence of scandium oxide: a density functional studyFull Text via DOI: 10.1016/S0009-2614(03)00779-6 Web of Science: 000183931400003
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2003Ab initio/RRKM study of dissociation mechanism of benzene tricationFull Text via DOI: 10.1142/S0219633603000410 Web of Science: 000220866900009
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2003Potential energy surface and product branching ratios for the reaction of C((3)Pj) with the allyl radical: An ab initio/RRKM studyFull Text via DOI: 10.1021/jp034074j Web of Science: 000182349900027
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2003Reaction mechanism of N-2/H-2 conversion to NH3: A theoretical studyFull Text via DOI: 10.1021/jp0270349 Web of Science: 000182349900013
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2003Absorption cross-section of the C2H molecule: proper treatment of the conical intersectionFull Text via DOI: 10.1016/S0009-2614(03)00362-2 Web of Science: 000182310300001
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2003Ab initio/RRKM study of the potential energy surface of triplet ethylene and product branching ratios of the C(P-3)+CH4 reactionFull Text via DOI: 10.1021/jp0261410 Web of Science: 000181599600017
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2003Experimental and calculational consequences of phases in molecules with multiple conical intersectionsFull Text via DOI: 10.1002/qua.10500 Web of Science: 000181332400006
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2003An ab initio/RRKM study of product branching ratios in the photodissociation of buta-1,2-and-1,3-dienes and but-2-yne at 193 nmFull Text via DOI: 10.1002/chem.200390081 Web of Science: 000180868800016
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2003A theoretical study of isomerism in doped aluminum MAl12 and MAl12X12 clusters with 40 and 50 valence electronsFull Text via DOI: 10.1039/b211114d Web of Science: 000184684800017
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2003Influence of distortion and Duschinsky effects on Marcus-type theories of electron transfer rateFull Text via DOI: 10.1039/b305173k Web of Science: 000185960200047
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2002Curl equations as substratum for the derivation of the electronic nonadiabatic coupling termsFull Text via DOI: 10.1002/qua.10333 Web of Science: 000179335300003
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2002Activation of methane by neutral transition metal oxides (ScO, NiO, and PdO): A theoretical studyFull Text via DOI: 10.1021/jp026414r Web of Science: 000179921000013
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2002A theoretical study of isomerism in doped aluminum XAl12 clusters (X = B, Al, Ga, C, Si, Ge) with 40 valence electronsFull Text via DOI: 10.1016/S0009-2614(02)01512-9 Web of Science: 000179181600018
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2002Theoretical study of the reaction mechanism of platinum oxide with methaneFull Text via DOI: 10.1016/S0009-2614(02)01431-8 Web of Science: 000178835800021
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2002An ab initio/Rice-Ramsperger-Kassel-Marcus study of photo dissociation of carbonyl cyanideFull Text via DOI: 10.1002/qua.937 Web of Science: 000178126500010
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2002Prediction of absolute rate coefficients and product branching ratios for the C(P-3) plus allene reaction systemFull Text via DOI: 10.1063/1.1506307 Web of Science: 000178317300020
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2002Ab initio study of excited electronic states and vibronic spectra of phenyl radicalFull Text via DOI: 10.1016/S0009-2614(02)00978-8 Web of Science: 000177671100010
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2002Quantization of the 3x3 nonadiabatic coupling matrix for three coupled states of the C2H moleculeFull Text via DOI: 10.1063/1.1483854 Web of Science: 000176600500004
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2002Necessary conditions for a rigorous minimal diabatic potential matrixFull Text via DOI: 10.1021/jp020105j Web of Science: 000176600600009
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2002An ab initio study on the formation of interstellar tricarbon isomers 1-C-3(X-1 Sigma(+)(g)) and c-C-3(X(3)A '(2))Full Text via DOI: 10.1016/S0009-2614(02)00781-9 Web of Science: 000176967800021
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2002Dissociation pathways of benzene tricationFull Text via DOI: 10.1016/S0009-2614(02)00734-0 Web of Science: 000176628900012
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2002Photoluminescence of silanone and dioxasilyrane groups in silicon oxides: A theoretical studyFull Text via DOI: 10.1063/1.1477188 Web of Science: 000175744600038
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2002Photoluminescence from mesoporous silica akin to that from nanoscale silicon: the nature of light-emittersFull Text via DOI: 10.1016/S0009-2614(02)00400-1 Web of Science: 000176417500002
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2002Ab initio non-adiabatic coupling elements: the conical intersection between the 2(2)A ' and the 3(2)A ' of the H+H-2 systemFull Text via DOI: 10.1016/S0009-2614(02)00623-1 Web of Science: 000176306300025
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2002Experimental and theoretical investigations of the O(D-1) reaction with cyclopropaneFull Text via DOI: 10.1063/1.1466468 Web of Science: 000175297600007
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2002Theoretical study on the reaction mechanism of Sc atoms with carbon dioxideFull Text via DOI: 10.1016/S0009-2614(02)00438-4 Web of Science: 000175958500009
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2002Ab initio study of the reaction mechanism of CO2 with Ti atom in the ground and excited electronic statesFull Text via DOI: 10.1063/1.1453954 Web of Science: 000174470700036
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2002Conical intersection revisited: extension to an elliptic formFull Text via DOI: 10.1016/S0009-2614(02)00094-5 Web of Science: 000174690700009
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2002A globally smooth ab initio potential surface of the 1 A ' state for the reaction S(D-1)+H-2Full Text via DOI: 10.1063/1.1431280 Web of Science: 000174087000018
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2002Ab initio study of the reaction mechanisms of NiO and NiS with H-2Full Text via DOI: 10.1021/jp012650a Web of Science: 000173356100011
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2002The formation of interstellar C2N isomers in circumstellar envelopes of carbon stars: An ab initio studyFull Text via DOI: 10.1086/324334 Web of Science: 000173166900023
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2002Red and near-infrared photoluminescence from silica-based nanoscale materials: Experimental investigation and quantum-chemical modelingFull Text via DOI: 10.1063/1.1425382 Web of Science: 000172784700032
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2001Theoretical study of icosahedral closo-borane, -alane, and -gallane dianions (A(12)H(12)(2-); A = B, Al, Ga) with endohedral noble gas atoms (Ng = He, Ne, Ar, and Kr) and their lithium salts (Li[Ng@A(12)H(12)](-) and Li-2[Ng@A(12)H(12)])Full Text via DOI: 10.1021/ic010573s Web of Science: 000173003200012
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2001A theoretical re-evaluation of the heat of formation of phenylcarbeneFull Text via DOI: 10.1016/S0009-2614(01)01252-0 Web of Science: 000172756100035
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2001A theory of coulomb explosion of moleculesFull Text via DOI: 10.1002/jccs.200100141 Web of Science: 000173079700002
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2001Conversion of CO to formaldehyde catalyzed by BeO: A theoretical studyFull Text via DOI: 10.1021/jp0122171 Web of Science: 000172206100034
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2001An ab initio investigation of reactions of carbon atoms, with C(P-3(j)), C2H4C3H6 in the interstellar mediumFull Text via DOI: 10.1086/323261 Web of Science: 000172188800028
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2001Theoretical study of the reaction of beryllium oxide with methaneFull Text via DOI: 10.1016/S0009-2614(01)01120-4 Web of Science: 000172089900020
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2001Intermolecular potential and equilibrium orientational states for dimers of non-polar moleculesFull Text via DOI: 10.1080/00268970110072773 Web of Science: 000172164900007
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2001Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radicalFull Text via DOI: 10.1002/jcc.1105.abs Web of Science: 000170770800020
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2001Unimolecular decomposition of chemically activated triplet C4HD3 complexes: A combined crossed-beam and ab initio studyFull Text via DOI: 10.1063/1.1394214 Web of Science: 000170991200018
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2001Computational formulas for symmetry-forbidden vibronic spectra and their application to n-pi* transition in neat acetoneFull Text via DOI: 10.1063/1.1386918 Web of Science: 000170813800011
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2001Photoluminescence properties of silica-based mesoporous materials similar to those of nanoscale siliconFull Text via DOI: 10.1007/s100530170110 Web of Science: 000172039400064
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2001The study of conical intersections between consecutive pairs of the five lowest (2)A(') states of the C2H moleculeFull Text via DOI: 10.1063/1.1389842 Web of Science: 000170396300029
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2001Theoretical study of the reaction mechanism of Fe atoms with H2O, H2S, O-2 and H+Full Text via DOI: 10.1021/jp011324s Web of Science: 000170299900020
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2001O(D-1) reaction with cyclopropane: Evidence of O atom insertion into the C-C bondFull Text via DOI: 10.1063/1.1383792 Web of Science: 000169385300003
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2001The role of the ground and excited potential energy surfaces in the O(D-1 and P-3)+SiH4 reactions: A theoretical studyFull Text via DOI: 10.1063/1.1370528 Web of Science: 000169224900033
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2001Theoretical study of the reaction mechanism of ScO with molecular hydrogenFull Text via DOI: 10.1016/S0009-2614(01)00502-4 Web of Science: 000169482500029
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2001Branching ratios of C-2 products in the photodissociation of C2H at 193 nmFull Text via DOI: 10.1063/1.1370942 Web of Science: 000168998000017
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2001Degenerate conical intersections: The interaction between the 3 (2)A(') and 4 (2)A(') electronic states of C2H as a case studyFull Text via DOI: 10.1063/1.1356004 Web of Science: 000167401000001
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2001Ab initio MO study of the triplet C3H4 potential energy surface and the reaction of C(P-3(j)) with ethylene, C2H4Full Text via DOI: 10.1021/jp0034269 Web of Science: 000167592500022
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2001Ab initio study of nonadiabatic coupling matrix elements between excited 2(2)A ' and 3(2)A ' electronic states of C2HFull Text via DOI: 10.1016/S0009-2614(01)00110-5 Web of Science: 000167527200022
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2001The formation of isomers as potential key intermediates C5H5 to polycyclic aromatic hydrocarbon-like moleculesFull Text via DOI: 10.1086/319009 Web of Science: 000167204900027
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2001Structure of the acetone liquid/vapor interfaceFull Text via DOI: 10.1063/1.1333761 Web of Science: 000166647300047
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2001Chemical dynamics of cyclopropynylidyne (c-C3H;(XB2)-B-2) formation from the reaction of C(D-1) with acetylene, C2H2(X (1)Sigma(+)(g))Full Text via DOI: 10.1063/1.1330232 Web of Science: 000166182900030
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2001Low-energy paths for the unimolecular decomposition of CH3OH: A G2M/statistical theory studyFull Text via DOI: 10.1039/b102057i Web of Science: 000172190900011
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2001Reaction dynamics of S(D-1)+H-2/D-2 on a new ab initio potential surfaceFull Text via DOI: 10.1063/1.1329887 Web of Science: 000166182900037
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2000Theoretical study on the reaction mechanism of nickel atoms with carbon dioxideFull Text via DOI: 10.1021/jp002402z Web of Science: 000165868200020
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2000Reaction mechanism of CO2 with Ca atom: A theoretical studyFull Text via DOI: 10.1016/S0009-2614(00)01188-X Web of Science: 000165854100026
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2000Theoretical study of the reversible storage of H-2 by BeSFull Text via DOI: 10.1021/ja000748h Web of Science: 000165600300015
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2000Ab initio study of the reaction mechanism of singlet and triplet N2O and their intersystem crossingFull Text via DOI: 10.1016/S0301-0104(00)00212-3 Web of Science: 000088961700008
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2000Theoretical study on the reaction mechanism of CO2 with MgFull Text via DOI: 10.1021/jp0010839 Web of Science: 000088828800031
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2000Theoretical study on reforming of CO2 catalyzed with BeFull Text via DOI: 10.1016/S0009-2614(00)00650-3 Web of Science: 000088612600024
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2000Ab initio study of H photodetachment from the ethyl radicalFull Text via DOI: 10.1016/S0009-2614(00)00560-1 Web of Science: 000087819300010
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2000Ab initio study of spin-forbidden unimolecular decomposition of carbon dioxideFull Text via DOI: 10.1016/S0301-0104(00)00108-7 Web of Science: 000087375300003
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2000Rydberg states of propyne at 6.8-10.5 eV studied by two-photon resonant ionization spectroscopy and theoretical calculationFull Text via DOI: 10.1063/1.481338 Web of Science: 000086523800013
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2000Theoretical study on the reversible storage of H-2 by BeOFull Text via DOI: 10.1016/S0009-2614(00)00316-X Web of Science: 000086634300016
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2000Two-dimensional Ga-induced magic clusters on the Si surface: a density functional studyFull Text via DOI: 10.1016/S0009-2614(99)01438-4 Web of Science: 000085529000005
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1999Ab initio study of the n-pi(*) electronic transition in acetone: Symmetry-forbidden vibronic spectraFull Text via DOI: 10.1063/1.479285 Web of Science: 000080995500026
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1999Ab initio study of the addition of atomic carbon with waterFull Text via DOI: 10.1016/S0301-0104(99)00156-1 Web of Science: 000081180600001
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1999Toward the understanding of ethylene photodissociation: Theoretical study of energy partition in products and rate constantsFull Text via DOI: 10.1063/1.478999 Web of Science: 000080469200022
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1999Enhanced electron attachment to Rydberg states in molecular hydrogen volume dischargesFull Text via DOI: 10.1063/1.370513 Web of Science: 000080136000009
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1999An ab initio study of protonation of B12H122-. Structure and non-rigidity of B12H13- and formation of B12H11- and B24H233-Full Text via DOI: 10.1016/S0166-1280(98)00460-6 Web of Science: 000079265300019
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1999Prediction of absolute rate constants for the reactions of NH2 with alkanes from ab initio G2M/TST calculationsFull Text via DOI: 10.1021/jp9844922 Web of Science: 000079611700021
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1999Can chlorine anion catalyze the reaction of HOCl with HCl?Full Text via DOI: 10.1016/s0010-4655(06)70127-8
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1998The large closo-borane dianions, BnHn2- (n = 13-17) are aromatic, why are they unknown?Full Text via DOI: 10.1021/ic980359c Web of Science: 000077839100030
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1998Ab initio study on the reaction mechanism of ozone with the chlorine atomFull Text via DOI: 10.1063/1.477781 Web of Science: 000077542400032
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1998Ab initio MO and TST calculations for the rate constant of the HNO+NO2 -> HONO+NO reactionFull Text via DOI: 10.1002/(SICI)1097-4601(1998)30:10<729::AID-KIN5>3.0.CO;2-X Web of Science: 000076203100005
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1998Ab initio/RRKM approach toward the understanding of ethylene photodissociationFull Text via DOI: 10.1063/1.476877 Web of Science: 000075271100022
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1998Vibronic and vibrational coherence and relaxation dynamics in the TCNE-HMB complexFull Text via DOI: 10.1021/jp980234t Web of Science: 000074152900026
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1998Ab initio calculations of potential energy surface and rate constants for ethylene photodissociation at 193 and 157 nmFull Text via DOI: 10.1016/S0009-2614(98)00189-4 Web of Science: 000073399400013
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1998Structure and nonrigidity of B9H92- and B9H10-. Comparisons of BnHn2- and BnHn+1- systemsFull Text via DOI: 10.1021/ic970940t Web of Science: 000073238400004
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1998Potential energy surfaces of excited states of H-2(-)Full Text via DOI: 10.1016/S0009-2614(98)00021-9 Web of Science: 000072889100018
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1998Rate constant of the HONO+HONO -> H2O+NO+NO2 reaction from ab initio MO and TST calculationsFull Text via DOI: 10.1021/jp973449w Web of Science: 000072526700018
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1998Ab initio calculations of radiationless transitions between excited and ground singlet electronic states of ethyleneFull Text via DOI: 10.1063/1.475584 Web of Science: 000071748000036
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1997Theoretical study of the structure, energetics, and the n-pi* electronic transition of the acetone plus nH(2)O (n = 1-3) complexesFull Text via DOI: 10.1021/jp972102q Web of Science: 000071275300014
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1997IR spectroscopy and theoretical vibrational calculation of the melamine moleculeFull Text via DOI: 10.1039/a701732d Web of Science: A1997XZ39500004
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1997Theoretical study on the mechanism of the dissociation of benzene. The C5H3+CH3 product channelFull Text via DOI: 10.1021/jp970596l Web of Science: A1997XV73400055
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1997Using ab initio MO calculations to understand the photodissociation dynamics of CH2CCH2 and CH2C2Full Text via DOI: 10.1021/jp970597d Web of Science: A1997XV73400034
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1997Ab initio molecular orbital study of excited electronic states of the vinyl radicalFull Text via DOI: 10.1016/S0009-2614(97)00706-9 Web of Science: A1997XU92400004
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1997On the theoretical investigation on spectroscopy of the electron donor-acceptor complex TCNE-HMBFull Text via DOI: 10.1021/jp961973h Web of Science: A1997XD26300002
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1997Can chlorine anion catalyze the reaction of HOCl with HCl?Full Text via DOI: 10.1016/S0009-2614(97)00389-8 Web of Science: A1997XB51700002
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1997Vibronic and vibrational coherence and relaxation dynamics of molecules in condensed phasesFull Text via DOI: 10.1016/S0301-0104(97)00016-5 Web of Science: A1997WZ60400012
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1997Theoretical study of potential energy surface and thermal rate constants for the C6H5+H-2 and C6H6+H reactionsFull Text via DOI: 10.1021/jp9702356 Web of Science: A1997WV89100020
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1997Theoretical study of vibronic spectra and photodissociation pathways of methaneFull Text via DOI: 10.1063/1.473410 Web of Science: A1997WH02400006
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1997Ab initio study of the H+HONO reaction: Direct abstraction versus indirect exchange processesFull Text via DOI: 10.1021/jp962286t Web of Science: A1997WL08000010
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1996Theoretical study of the thermal isomerization of fulvene to benzeneFull Text via DOI: 10.1002/(SICI)1099-1395(199612)9:12<801::AID-POC852>3.3.CO;2-4 Web of Science: A1996WJ72100004
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1996On the theoretical investigation of vibronic spectra of ethylene by ab initio calculations of the Franck-Condon factorsFull Text via DOI: 10.1063/1.472730 Web of Science: A1996VV04900002
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1996A density functional study of the global potential energy surfaces of the [H,C,N,O] system in singlet and triplet statesFull Text via DOI: 10.1063/1.472494 Web of Science: A1996VM55400034
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1996Ab initio and RRKM calculations for multichannel rate constants of the C2H3+O-2 reactionFull Text via DOI: 10.1021/ja961476e Web of Science: A1996VL58600037
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1996
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1996Density functional study of the global potential energy surfaces of the [H,C,N,O](+) system in doublet and quartet statesFull Text via DOI: 10.1063/1.471834 Web of Science: A1996VC50600023
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1996pi-pi* vibronic spectrum of ethylene from ab initio calculations of the Franck-Condon factorsFull Text via DOI: 10.1016/0009-2614(96)00627-6 Web of Science: A1996VB49400009
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1996Ab initio molecular orbital study of the HCO+O-2 reaction: Direct versus indirect abstraction channelsFull Text via DOI: 10.1063/1.472083 Web of Science: A1996VA91300022
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1996Ab initio study of the mechanism for the thermal decomposition of the phenoxy radicalFull Text via DOI: 10.1021/jp953566w Web of Science: A1996UN39700019
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1996Theoretical rate constants for the NH3+NOx->NH2+HNOx (x=1, 2) reactions by ab initio MO/VTST calculationsFull Text via DOI: 10.1021/jp953644f Web of Science: A1996UJ11700030
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1995MODIFICATION OF THE GAUSSIAN-2 THEORETICAL-MODEL - THE USE OF COUPLED-CLUSTER ENERGIES, DENSITY-FUNCTIONAL GEOMETRIES, AND FREQUENCIESFull Text via DOI: 10.1063/1.470313 Web of Science: A1995TB63300018
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1995AN AB-INITIO MOLECULAR-ORBITAL STUDY OF POTENTIAL-ENERGY SURFACE OF THE NH2+NO2 REACTIONFull Text via DOI: 10.1063/1.470546 Web of Science: A1995RW88100046
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1995AB-INITIO MOLECULAR-ORBITAL STUDY OF POTENTIAL-ENERGY SURFACE FOR THE REACTION OF C2H3 WITH H-2 AND RELATED REACTIONSFull Text via DOI: 10.1063/1.470715 Web of Science: A1995RT92300019
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1995AB-INITIO MOLECULAR-ORBITAL STUDY OF THE O+C6H5O REACTIONFull Text via DOI: 10.1002/poc.610080605 Web of Science: A1995RM49800004
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1995THEORETICAL-STUDY OF THE GAS-PHASE STRUCTURE, THERMOCHEMISTRY, AND DECOMPOSITION MECHANISMS OF NH4NO2 AND NH4N(NO2)(2)Full Text via DOI: 10.1021/j100018a015 Web of Science: A1995QW70500015
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1995POTENTIAL-ENERGY SURFACE OF THE HNO+NO REACTION - AN AB-INITIO MOLECULAR-ORBITAL STUDYFull Text via DOI: 10.1021/j100007a018 Web of Science: A1995QG92400018
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1995AB-INITIO MOLECULAR-ORBITAL STUDIES OF ELEMENTARY REACTIONS AND HOMOGENEOUS CATALYTIC CYCLES WITH ORGANOMETALLIC COMPOUNDSFull Text via DOI: 10.1351/pac199567020257 Web of Science: A1995QG30800007
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1995REACTION OF PHENOXY RADICAL WITH NITRIC-OXIDEFull Text via DOI: 10.1002/poc.610080110 Web of Science: A1995QH94200008
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1994AN AB-INITIO MOLECULAR-ORBITAL STUDY OF THE MECHANISM OF THE RHODIUM(I)-CATALYZED OLEFIN HYDROBORATION REACTIONFull Text via DOI: 10.1021/ja00102a039 Web of Science: A1994PT13000039
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1994AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF C6H5O2 ISOMERSFull Text via DOI: 10.1021/ja00100a023 Web of Science: A1994PN45200023
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1994AB-INITIO MOLECULAR-ORBITAL STUDY OF POTENTIAL-ENERGY SURFACE FOR THE NH+NO2 REACTIONFull Text via DOI: 10.1063/1.467509 Web of Science: A1994PE11000055
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1994AB-INITIO MO STUDY OF CLUSTER REARRANGEMENTS IN PENTAGONAL PYRAMIDAL CLUSTERS - B6H1O BORANE AND [(IRB5H8)(CO)(PH3)(2)] METALLABORANEFull Text via DOI: 10.1021/ja00088a032 Web of Science: A1994NJ94600032
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1993AB-INITIO MOLECULAR-ORBITAL STUDY OF MECHANISMS OF THE REACTION OF B2H6 WITH SH2Full Text via DOI: 10.1021/j100131a025 Web of Science: A1993LW32900025
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1993STRUCTURE AND NONRIGIDITY OF B10H11- - AN ABINITIO IGLO NMR-STUDYFull Text via DOI: 10.1021/ic00056a020 Web of Science: A1993KN28500020
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1993THEORETICAL PREDICTION OF THE STRUCTURE AND NONRIGIDITY OF B7H8- - APPLICATION OF THE ABINITIO IGLO NMR METHODFull Text via DOI: 10.1021/ic00056a021 Web of Science: A1993KN28500021
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1992COMPARATIVE NONEMPIRICAL STUDY AND ISODESMIC CALCULATIONS OF HEATS OF FORMATION OF HNCO AND HPCO ISOMERSFull Text via DOI: 10.1007/BF00864185 Web of Science: A1992KW54400014
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1991THEORETICAL-STUDY OF HEALITHIDE ALI6 CLUSTERSWeb of Science: A1991FB74900022
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1989
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1989
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1989THEORETICAL-STUDY OF MIGRATIONAL NONRIGIDITY OF MOLECULES OF SALTS OF CLOSO-BORANES LI2B6H6, BEB6H6, (BEH)2B6H6, AND LIB6H6-Full Text via DOI: 10.1007/BF00761302 Web of Science: A1989FT87600002
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1988FEATURES OF ELECTRONIC-STRUCTURE OF HYPOVALENT LITHIDES ALIK AND ALIK+1Full Text via DOI: 10.1007/BF00743990 Web of Science: A1988AL77500003
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1988NONEMPIRICAL ELECTRON-CORRELATION CALCULATIONS ON ALIK AND ALIK+1 CLUSTERS FORMED WITH ELEMENTS FROM THE 2ND AND 3RD PERIODSFull Text via DOI: 10.1007/BF00743989 Web of Science: A1988AL77500002
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Book Chapter
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2015Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium. ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66. 43-67.Full Text via DOI: 10.1146/annurev-physchem-040214-121502 PMID: 25422849 Web of Science: 000352259800003
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2004AB INITIO POTENTIAL ENERGY SURFACES OF LARGE REACTION SYSTEMS. 145-207.Full Text via DOI: 10.1142/9789812565426_0004
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2002DISSOCIATION, ISOMERIZATION, AND ISOTOPE SCRAMBLING OF BENZENE: A THEORETICAL VIEW. 340-358.Full Text via DOI: 10.1142/9789812775702_0013
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Conference
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2021Rate Constants of the Dimerization of PAH Molecules: A Theoretical StudyFull Text via DOI: 10.11159/csp21.lx.101
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2020Aceanthracene-anthracene dimerization with the formation of an E-bridge bondFull Text via DOI: 10.1063/5.0033819
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2020Energies and molecular parameters involved in the reaction of CH + 1, 3-butadieneFull Text via DOI: 10.1063/5.0033815
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2020The oxidation of cyclopenta[b]naphthalene C
13 H9 radical at the combustion conditionsFull Text via DOI: 10.1063/5.0033820 -
2020BRIDGING NUCLEATION REACTIONS BETWEEN ACENAPHTHYLENE AND NAPHTHALENE: A THEORETICAL STUDY. 28-31.Full Text via DOI: 10.30826/nepcap9a-09
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2020DIMERIZATION OF POLYAROMATIC HYDROCARBON MOLECULES WITH FORMATION OF E-BRIDGE BOND: A THEORETICAL STUDY. 42-46.Full Text via DOI: 10.30826/nepcap9a-13
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2020MODELING OF THE COMPLETE MECHANISM OF OXIDATION OF PHENYL RADICAL UNDER COMBUSTION CONDITIONS. 36-37.Full Text via DOI: 10.30826/nepcap9a-11
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2020THE ENERGIES AND MOLECULAR PARAMETERS INVOLVED IN THE REACTION OF CH + 1,3-BUTADIENE. 38-41.Full Text via DOI: 10.30826/nepcap9a-12
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2018FORMATION MECHANISMS OF PHENANTHRENE AND ANTHRACENE FROM NAPHTHALENE RADICALS. 127-132.Full Text via DOI: 10.30826/nepcap2018-1-14
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2018MEASUREMENTS OF RATE CONSTANTS FOR O2(B1S) QUENCHING BY H2, CH4, AND CO AT TEMPERATURES OF 297-800 K. 32-38.Full Text via DOI: 10.30826/nepcap2018-1-04
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2018OXIDATION OF CYCLOPENTADIENYL RADICAL WITH MOLECULAR OXYGEN: A THEORETICAL STUDY. 253-263.Full Text via DOI: 10.30826/nepcap2018-1-28
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2018THE POTENTIAL ENERGY SURFACE FOR INDENYL C9H7 OXIDATION. 279-286.Full Text via DOI: 10.30826/nepcap2018-1-31
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2018Temperature dependent rate constants for O-2(b) deactivation by O-2(X). 85-85.Web of Science: 000451036000085
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2004Analytic-numerical approach to calculate electronic nonadiabatic coupling terms: Study of the C2H molecule and the H-2+H system. 594-604.Full Text via DOI: 10.1002/qua.10840 Web of Science: 000223356800005
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2004
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2003Quantum-chemical and variational RRKM/ME study of the mechanism and kinetics of the C6H5+O2 reaction.. U312-U312.Web of Science: 000187062501570
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2003AB Initio/RRKM Study of Dissociation Mechanism of C6H63+: A View on Coulomb Explosion of Benzene. 523-523.Full Text via DOI: 10.1109/cleopr.2003.1277070
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2001Quantization of the ab initio nonadiabatic coupling matrix: The C2H molecule as a case study. 315-326.Full Text via DOI: 10.1002/qua.1534 Web of Science: 000172016400015
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1996Theoretical studies of potential energy surfaces for chemical reactions of open shell systems. 147-PHYS.Web of Science: A1996VB00900650
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1992POLYHEDRAL B12H12(2-) ANION AS SPACE-AROMATIC SYSTEM. 340-364.Web of Science: A1992HT44200001
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Letter
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2005The C2H3+O-2 reaction revisited: Is multireference treatment of the wave function really critical?. JOURNAL OF PHYSICAL CHEMISTRY A. 6993-6997.
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2001A 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)). 9813-9818.Full Text via DOI: 10.1021/jp012073q Web of Science: 000172020100001
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Meeting Abstract
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2019Trisulfonamide and o-sulfonamidophenol ligands as extractants for trivalent actinides from alkaline high-level waste. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000478861201234
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2018Binding and extraction of trivalent lanthanides by tripodal sulfonamides and pyrazoles: structural, theoretical and spectroscopic studies. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000447609101517
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2018Ultrasonic degradation of an emerging perfluoro ether, Gen X. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000447609100111
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2018Reaction mechanisms and rate constants of PAH growth in astrophysical environments. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000435539905411
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2017Investigation on pyrolsis of jet propellant 8. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000430569106631
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2017Kinetic, product, and computational studies of the ultrasonically induced degradation of 4-methylcyclohexanemethanol (MCHM). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000430569101091
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2017Trivalent f-metal coordination and extraction by tripodal sulfonamide ligands and analogs. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000430569103635
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2017Structural, spectroscopic, and theoretical studies on the effects of pyrazole substitution and ion-pairing in binding and sensing of NH4+and Lanthanides(III) by tripodal tris-pyrazole receptors. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000429556700084
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2017Theoretical study on pyrolysis of Jet Propellant-8 components: The behavior of aliphatic and non-aliphatic alkyl rings. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000429525603709
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2014Low temperature dynamics and kinetics of the bimolecular reactions between CH (X-2 Pi) and CH4, C2H6, C2H4, C2H2: An ab initio study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000349167404263
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2014Reaction mechanisms between CH (X-2 Pi) and CH4, C2H2, C2H4, and C2H6: An ab initio study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000348457603690
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2013Formation of the first aromatic ring in cold planetary atmospheres and the ISM: An ab initio/RRKM study. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000323851304395
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2013HACA mechanism revised: Formation of PAHs beyond the second aromatic ring. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000324303603674
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2013Reaction mechanisms of the growth of nitrogen-containing polycyclic aromatic compounds at low temperatures: A view from theoretical calculations of potential energy surfaces. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000329618406001
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2013Theoretical studies of the reactions of dicarbon (C-2) with C3H6 and C4H6 and their implications in combustion and astrochemistry. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000324303603984
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2013Toluene formation under single collision conditions. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000329618406146
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2012Combined photodissociation and pyrolysis study of the dissociation mechanisms of ortho benzyne: A theoretical point of view. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000324621807470
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2012Theoretical study of the reaction mechanism and product branching ratios of ethynyl and cyano radical with unsaturated hydrocarbons on Titan. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000324475104362
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2011Ab initio/RRKM study of the reaction mechanism and product branching ratios of cyano radical (CN) with C4H6 isomers. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000299378302114
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2011Addition of vinylacetylene (C4H4) to phenyl radical (C6H5): A theoretical and kinetic investigation towards the formation of naphthalene in combustion flames. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000299378306213
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2010Theoretical study of the mechanism, rate constants, and product branching ratios for the reaction of phenyl radical with 1,2-butadiene at different temperatures and pressures. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000208189304364
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2010Theoretical study of the reaction mechanism and product branching ratios of the reactions of ethynyl radical with allene and methylacetylene in Titan's atmosphere. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000208189304471
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2009Biomimetic simulation of reactions postulated to occur during inhibition of ribonucleotide reductases by 2 '-azido-2 '-deoxynucleotides. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000207857804616
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2009Crossed beams studies on the formation of aromatic molecules in extreme environments. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000207861909571
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2008PHYS 600-An ab initio G3-type/statistical theory study of naphthalene and indene formation pathways originated from reactions of cyclopentadiene and cyclopentadienyl radical. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000271775108699
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2006A computational study of end-group conformational energy barriers in carotenoids. FASEB JOURNAL. A1060-A1060.Web of Science: 000236326202096
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2006PHYS 425-An ab initio G3-type study of the indene formation pathways. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000207781609240
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2006PHYS 640-Theoretical studies of potential energy surfaces, rate constants, and product branching ratios for the reactions of C2 and C3 with unsaturated hydrocarbons. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000207781609051
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2006PHYS 682-Matrix isolation study of high-order carbon oxides (COn, n=3-5). ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000207781609607
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2005Carotenoid conformational barriers: beta-rings versus epsilon-rings. FASEB JOURNAL. A473-A473.Web of Science: 000227610703258
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2004Dynamics of CO2+O(D-1) and implications for isotope exchange between O-3 and CO2.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000223713801099
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2004Prediction of reaction rate constants and product branching ratios using ab initio potential energy surfaces in combination with RRKM and radiationless transition theories.. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.Web of Science: 000223713801072
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Note
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2019Gas-Phase Synthesis of Triphenylene (C
18 H12 ). 790.Full Text via DOI: 10.1002/cphc.201900200 -
1988NONEMPIRICAL STUDY OF OXYPHOSPHONITRIDE (PNO) ISOMERS. 780-783.Full Text via DOI: 10.1007/BF01455503 Web of Science: A1988R644900020
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Other Scholarly Work
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Proceedings Paper
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2018O-2(a(1)Delta) vibrational kinetics in oxygen-iodine laser. ADVANCED BIOMEDICAL AND CLINICAL DIAGNOSTIC SYSTEMS VII.Full Text via DOI: 10.1117/12.2317881 Web of Science: 000451708400004
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2018Potential Energy Curves for Excited States of Ar in He and Transition Rate Constants in ArHe Calculated By Ab Initio Methods. 2018 INTERNATIONAL CONFERENCE LASER OPTICS (ICLO 2018). 98-98.Web of Science: 000451036000098
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2016Ab initio Calculations of Transition Dipole Moments of (O-2)(2) Complex. 2016 INTERNATIONAL CONFERENCE LASER OPTICS (LO).Web of Science: 000386975300071
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2016Deactivation and reactions of excited states of Rb in collisions with CH4 and C2H6. ADVANCED BIOMEDICAL AND CLINICAL DIAGNOSTIC SYSTEMS VII.Full Text via DOI: 10.1117/12.2218119 Web of Science: 000380592600007
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2016Products of reaction Rb with C2H6 or CH4. 2016 INTERNATIONAL CONFERENCE LASER OPTICS (LO).Web of Science: 000386975300087
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2006Investigating the formation of intermediates in the reactions of carbon dioxide (CO2) with suprathermal oxygen and nitrogen atoms. ASTROCHEMISTRY: FROM LABORATORY STUDIES TO ASTRONOMICAL OBSERVATIONS. 100-+.Web of Science: 000241319800011
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2006Reaction dynamics of small carbon clusters with unsaturated hydrocarbons in the interstellar medium. ASTROCHEMISTRY: FROM LABORATORY STUDIES TO ASTRONOMICAL OBSERVATIONS. 42-+.Web of Science: 000241319800005
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Publication
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2016Application to large systems: general discussion. 671-698.Full Text via DOI: 10.1039/C6FD90076C Web of Science: 000392437000031
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1996The CH3+C5H5 reaction: A potential source of benzene at high temperatures. 521-526.Web of Science: 000083308500061
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1996Thermal reduction of NO by NH3: Kinetic modeling of the NH2+NOproduct branching ratio. 2109-2115.Web of Science: 000083308500247
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Review
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2015Formation of resonantly stabilised free radicals via the reactions of atomic carbon, dicarbon, and tricarbon with unsaturated hydrocarbons: theory and crossed molecular beams experiments. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY. 461-514.Full Text via DOI: 10.1080/0144235X.2015.1075280 Web of Science: 000362700300001
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2012On the formation of polyacetylenes and cyanopolyacetylenes in Titan's atmosphere and their role in astrobiology. CHEMICAL SOCIETY REVIEWS. 5490-5501.
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2008Chemistry of energetically activated cumulenes-from allene (H(2)CCCH(2)) to hexapentaene (H(2)CCCCCCH(2)). CHEMPHYSCHEM. 350-369.
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2006Understanding the kinetics and dynamics of radiation-induced reaction pathways in carbon monoxide ice at 10 K. ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES. 184-206.Full Text via DOI: 10.1086/499245 Web of Science: 000236360000009
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2003A survey of ab initio conical intersections for the H+H-2 system. 3052-3064.Full Text via DOI: 10.1063/1.1536925 Web of Science: 000180702500009
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2002The reactivity of ground-state carbon atoms with unsaturated hydrocarbons in combustion flames and in the interstellar medium. 307-356.Full Text via DOI: 10.1080/01442350210136602 Web of Science: 000176177500004
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2002The crude Born-Oppenheimer adiabatic approximation of molecular potential energies. 505-555.Web of Science: 000182624100009
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2001A computational study of the OH(OD) plus CO reactions: Effects of pressure, temperature, and quantum-mechanical tunneling on product formation. 11249-11259.Full Text via DOI: 10.1021/jp0104536 Web of Science: 000172945600013
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2001A 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. 3284-3299.Full Text via DOI: 10.1021/jp003224c Web of Science: 000167927900047
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1999Ab initio calculations of vibronic spectra and dynamics for small polyatomic molecules: Role of Duschinsky effect. 10674-10690.Full Text via DOI: 10.1021/jp992429m Web of Science: 000084425000003
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1997Reactions of NOx with nitrogen hydrides. 249-266.Full Text via DOI: 10.1080/014423597230299 Web of Science: A1997WY53600007
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chaired theses and dissertations
- Belisario-Lara, Daniel E, Pyrolysis of Jet Propellants and Oxidation of Polycyclic Aromatic Radicals with Molecular Oxygen: Theoretical Study of Potential Energy Surfaces, Mechanisms, and Kinetics 2018
- Ribeiro, Joao Marcelo Lamim, Kinetics and Reaction Mechanisms for Methylidyne Radical Reactions with Small Hydrocarbons 2016
- Jamal, Adeel, Ab Initio Quantum Chemical Studies on Neutral-Radical Reactions of Ethynyl (C2H) and Cyano (CN) with Unsaturated Hydrocarbons 2012
Research
principal investigator on
- Theoretical Studies of chemical reactions related to the formation and growth of polycyclic aromatic hydrocarbons and molecular properties of their key intermediates awarded by U.S. Department of Energy 2007 - 2019
- A Combined Experimental and Theoretical Study on the Unimolecular Decomposition of Hydrocarbon Surrogates Relevant to JP-8 Jet Fuel awarded by Air Force Office of Scientific Research 2014 - 2017
- CRC: Chemistry of Unsaturated Hydrocarbons in Titan's Atmosphere awarded by National Science Foundation 2006 - 2012
Teaching
teaching activities
- CHM4910-U18: Undergraduate Research in Chemistry Fall Term 2019
- CHM4910-U18: Undergraduate Research in Chemistry Spring Term 2019
- CHM7910-U02: Dissertation Research Fall Term 2019
- CHM7910-U17: Dissertation Research Spring Term 2019
Contact
full name
- Alexander Mebel
Identifiers
ORCID iD
- https://orcid.org/0000-0002-7233-3133 (confirmed)
visualizations
Recent publications and grants in Scholars@FIU
publication subject areas
- Astronomy & Astrophysics
- Biochemistry & Molecular Biology
- Biophysics
- Cell Biology
- Chemistry
- Energy & Fuels
- Engineering
- Environmental Sciences & Ecology
- Life Sciences & Biomedicine - Other Topics
- Materials Science
- Mathematics
- Optics
- Physics
- Polymer Science
- Science & Technology - Other Topics
- Spectroscopy
- Thermodynamics
- Water Resources