Alexander Mebel
Publications
selected publications
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Article
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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 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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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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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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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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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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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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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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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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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 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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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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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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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 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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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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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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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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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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Proceedings Paper
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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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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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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