
Overview
overview
- His area of research is applications-oriented theoretical quantum chemistry, which includes ab initio molecular orbital and density functional calculations of ground and excited potential energy surfaces (PES) for polyatomic molecules, radicals, and clusters with applications to combustion, atmospheric and interstellar chemistry, vibrational and electronic spectroscopy, and optical properties of nano-size materials. The calculations represent a valuable tool for prediction of various physico-chemical properties of molecules and radicals, reaction mechanisms, rate constants and product branching ratios, and for interpretation of experimental data.
Scholarly & Creative Works
selected publications
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Article
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2022Mechanism of E-bridge formation by various PAH molecules: A theoretical studyFull Text via DOI: 10.1016/j.cplett.2022.139637 Web of Science: 000797920800001
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2022Gas-Phase Preparation of Subvalent Germanium Monoxide (GeO,X-1?(+)) via Non-Adiabatic Reaction Dynamics in the Exit Channel brFull Text via DOI: 10.1021/acs.jpclett.2c00706 Web of Science: 000806610000026
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2022Ozone production in a dielectric barrier discharge in air- and oxygen-methane mixtures. Experiment and modelingFull Text via DOI: 10.1088/1361-6595/ac5569 Web of Science: 000773688300001
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2022The Role of Methylaryl Radicals in the Growth of Polycyclic Aromatic Hydrocarbons: The Formation of Five-Membered RingsFull Text via DOI: 10.1021/acs.jpca.2c00060 Web of Science: 000765159100021
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2022Unconventional excited-state dynamics in the concerted benzyl (C7H7) radical self-reaction to anthracene (C14H10)Full Text via DOI: 10.1038/s41467-022-28466-7 Web of Science: 000754037600006
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2022Radical-Radical Reaction Dynamics Probed Using Millimeterwave Spectroscopy: Propargyl + NH2/ND2Full Text via DOI: 10.1021/acs.jpclett.1c03813 Web of Science: 000763476300011
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2021Formation of Benzene and Naphthalene through Cyclopentadienyl-Mediated Radical-Radical ReactionsFull Text via DOI: 10.1021/acs.jpclett.1c03733 Web of Science: 000739921000001
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2021Direct H abstraction by molecular oxygen from unsaturated C3-C5 hydrocarbons: A theoretical studyFull Text via DOI: 10.1002/kin.21551 Web of Science: 000732693600001
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2021A chemical dynamics study of the reaction of the methylidyne radical (CH, X-2 Pi) with dimethylacetylene (CH3CCCH3, X(1)A(1g))Full Text via DOI: 10.1039/d1cp04443e Web of Science: 000730305900001
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2021The Reaction of o-Benzyne with Vinylacetylene: An Unexplored Way to Produce NaphthaleneFull Text via DOI: 10.1002/cphc.202100758 Web of Science: 000722449400001
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2021Ozone destruction due to the recombination of oxygen atomsFull Text via DOI: 10.1063/5.0064361 Web of Science: 000715617200001
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2021Theoretical Study of the Reaction of the Methylidyne Radical (CH; X-2 Pi) with 1-Butyne (CH3CH2CCH; X(1)A ')Full Text via DOI: 10.1021/acs.jpca.1c07519 Web of Science: 000716449700011
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2021On the Mechanism of Soot Nucleation. III. The Fate and Facility of the E-BridgeFull Text via DOI: 10.1021/acs.jpca.1c04936 Web of Science: 000685677800015
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2021Theoretical Study of the Mechanism and Kinetics of the Oxidation of Cyclopenta[a]Naphthalenyl Radical C13H9 with Molecular OxygenFull Text via DOI: 10.1021/acs.jpca.1c05421 Web of Science: 000685677800016
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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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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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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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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 dissociationFull Text via DOI: 10.1039/d1cp00104c Web of Science: 000632849700010
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2021Gas-phase synthesis of corannulene - a molecular building block of fullerenesFull 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)Full Text via DOI: 10.3847/2041-8213/abde36 Web of Science: 000620500300001
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2021Low-temperature gas-phase formation of indene in the interstellar mediumFull 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 '')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 StudyFull 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 carbenesFull Text via DOI: 10.1073/pnas.2019257117 Web of Science: 000596583400001
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2020Iodoindenes: Synthesis and application to cross-couplingFull 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 vinylacetyleneFull Text via DOI: 10.1039/d0cp03846f Web of Science: 000581179800031
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2020Directed Gas Phase Formation of Silene (H2SiCH2)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 ComplexFull Text via DOI: 10.3103/S1068335620100085 Web of Science: 000591932800003
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2020A chemical dynamics study on the gas phase formation of thioformaldehyde (H2CS) and its thiohydroxycarbene isomer (HCSH)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 bayFull Text via DOI: 10.1039/d0cp02554b Web of Science: 000556405200015
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2020Gas Phase Formation of Methylgermylene (HGeCH3)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 phenylacetyleneFull 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 reactionFull 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 intermediatesFull Text via DOI: 10.1039/d0cp02216k Web of Science: 000549894000021
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2020Gas Phase Identification of the Elusive N-Hydroxyoxaziridine (c-H2CON(OH)): A Chiral MoleculeFull Text via DOI: 10.1021/acs.jpclett.0c01277 Web of Science: 000547468400067
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2020A Free-Radical Prompted Barrierless Gas-Phase Synthesis of PentaceneFull Text via DOI: 10.1002/anie.202003402 Web of Science: 000531343800001
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2020A Free‐Radical Prompted Barrierless Gas‐Phase Synthesis of PentaceneFull Text via DOI: 10.1002/ange.202003402
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2020Theoretical study of the reaction mechanism and kinetics of the phenyl plus propargyl associationFull 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)Full Text via DOI: 10.1002/cphc.201901202 Web of Science: 000522061500001
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2020On the mechanism of soot nucleationFull Text via DOI: 10.1039/d0cp00116c Web of Science: 000519248900046
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2020Conversion of acenaphthalene to phenalene via methylation: A theoretical studyFull 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 AlleneFull Text via DOI: 10.3103/S1068335620030057 Web of Science: 000534409200006
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2020A Unified Mechanism on the Formation of Acenes, Helicenes, and Phenacenes in the Gas PhaseFull 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 experimentFull 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 collisionsFull Text via DOI: 10.1063/1.5133043 Web of Science: 000505596000022
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2019O-2(b(1)Sigma(+)(g)) removal by I-2 and NO at temperatures of 297-750 KFull Text via DOI: 10.1016/j.cplett.2019.136774 Web of Science: 000489698800019
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2019Directed Gas-Phase Synthesis of Triafulvene under Single-Collision ConditionsFull 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 reactionsFull Text via DOI: 10.1038/s41467-019-11652-5 Web of Science: 000480684500006
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2019Gas Phase Formation of the Interstellar Molecule MethyltriacetyleneFull 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 analogsFull 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 AtomsFull Text via DOI: 10.1021/acs.jpca.9b04578 Web of Science: 000475534100008
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2019Reactivity of the Indenyl Radical (C9H7) with Acetylene (C2H2) and Vinylacetylene (C4H4)Full Text via DOI: 10.1002/cphc.201900052 Web of Science: 000470785900004
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2019The mechanism and rate constants for oxidation of indenyl radical C9H7 with molecular oxygen O-2: a theoretical studyFull 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))Full Text via DOI: 10.1016/j.chemphys.2019.01.025 Web of Science: 000461463700012
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2019Gas phase synthesis of [4]-heliceneFull Text via DOI: 10.1038/s41467-019-09224-8 Web of Science: 000463170600009
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2019Directed Gas-Phase Formation of the Germaniumsilylene Butterfly Molecule (Ge(mu-H-2)Si)Full Text via DOI: 10.1021/acs.jpclett.9b00284 Web of Science: 000463678800016
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2019Gas-Phase Synthesis of Triphenylene (C18H12)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 AssociationsFull Text via DOI: 10.1021/acs.jpca.9b00345 Web of Science: 000460996300003
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2019Mechanism and rate constants of the CH2 + CH2CO reactions in triplet and singlet states: A theoretical studyFull Text via DOI: 10.1002/jcc.25613 Web of Science: 000453013500011
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2019On the low-temperature limit of HACAFull Text via DOI: 10.1016/j.proci.2018.05.068 Web of Science: 000456612200101
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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 partnersFull Text via DOI: 10.1039/c8cp06231e Web of Science: 000452484800007
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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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2018Functional Relationships between Kinetic, Flow, and Geometrical Parameters in a High-Temperature Chemical MicroreactorFull 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)Full Text via DOI: 10.1016/j.watres.2018.07.032 Web of Science: 000447569300025
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2018Kinetics of C10H7Br PyrolysisFull Text via DOI: 10.3103/S106833561810007X Web of Science: 000453378600007
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2018Potential Energy Surface for Oxidation of Indenyl C9H7Full 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 PyridineFull 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 MechanismFull Text via DOI: 10.1021/acs.jpclett.8b02303 Web of Science: 000444353900050
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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 RangeFull Text via DOI: 10.1021/acs.jpca.8b03122 Web of Science: 000436379600005
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2018VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C10H8)Full Text via DOI: 10.1021/acs.jpclett.8b01020 Web of Science: 000432756600026
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2018Oxidation of cyclopentadienyl radical with molecular oxygen: A theoretical studyFull Text via DOI: 10.1016/j.combustflame.2018.01.010 Web of Science: 000430527600027
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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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2018Mechanism and Rate Constants of the CH3+ CH2CO Reaction: A Theoretical StudyFull Text via DOI: 10.1002/kin.21156 Web of Science: 000426152100004
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2018Raman spectra of thiolated arsenicals with biological importanceFull Text via DOI: 10.1016/j.talanta.2017.11.022 Web of Science: 000424178000071
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2018Vibrationally Excited Ozone Relaxation by COFull Text via DOI: 10.3103/S1068335618030016 Web of Science: 000429236400001
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2018Directed gas phase formation of silicon dioxide and implications for the formation of interstellar silicatesFull Text via DOI: 10.1038/s41467-018-03172-5 Web of Science: 000425787500015
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2018Collisional relaxation of O-2(a(1) Delta, upsilon=1, 2, 3) by CO2Full Text via DOI: 10.1016/j.cplett.2017.11.052 Web of Science: 000418590200075
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2018Quantum-Chemical Calculations of the Primary Reactions of Thermal Decomposition of CyclopentadienoneFull Text via DOI: 10.1134/S0010508218010021 Web of Science: 000427077200002
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2017Kinetics of the CH3 + C5H5 Reaction: A Theoretical StudyFull Text via DOI: 10.1021/acs.jpca.7b09873 Web of Science: 000417672000003
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2017Kinetic, product, and computational studies of the ultrasonic induced degradation of 4-methylcyclohexanemethanol (MCHM)Full Text via DOI: 10.1016/j.watres.2017.09.005 Web of Science: 000414818700017
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2017Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical studyFull Text via DOI: 10.1039/c7cp05560a Web of Science: 000412271600018
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2017O-2(b(1)Sigma(+)(g)) Quenching by O-2, CO2, H2O, and N-2 at Temperatures of 300-800 KFull Text via DOI: 10.1021/acs.jpca.7b07885 Web of Science: 000412716600004
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2017A Free-Radical Pathway to Hydrogenated Phenanthrene in Molecular Clouds-Low Temperature Growth of Polycyclic Aromatic HydrocarbonsFull Text via DOI: 10.1002/cphc.201700515 Web of Science: 000407951400003
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2017Product channels of the reactions of Rb(6(2)P) with H-2, CH4 and C2H6Full Text via DOI: 10.1016/j.jqsrt.2017.03.032 Web of Science: 000403742200004
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2017A vacuum ultraviolet photoionization study on high-temperature decomposition of JP-10 (exo-tetrahydrodicyclopentadiene)Full Text via DOI: 10.1039/c7cp01571b Web of Science: 000403965500020
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2017Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical studyFull Text via DOI: 10.1039/c7cp01873h Web of Science: 000403327200037
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2017HACA's Heritage: A Free-Radical Pathway to Phenanthrene in Circumstellar Envelopes of Asymptotic Giant Branch StarsFull Text via DOI: 10.1002/anie.201701259 Web of Science: 000398154000019
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2017Formation Mechanisms of Naphthalene and Indene: From the Interstellar Medium to Combustion FlamesFull Text via DOI: 10.1021/acs.jpca.6b09735 Web of Science: 000393928200001
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2017Temperature- and pressure-dependent rate coefficients for the HACA pathways from benzene to naphthaleneFull Text via DOI: 10.1016/j.proci.2016.07.013 Web of Science: 000397464200091
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2016Oxidation of the para-Tolyl Radical by Molecular Oxygen under Single-Collison Conditions: Formation of the para-Toloxy RadicalFull Text via DOI: 10.1021/acs.jpclett.6b02357 Web of Science: 000390087000026
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2016Hydrogen-Abstraction/Acetylene-Addition ExposedFull Text via DOI: 10.1002/anie.201607509 Web of Science: 000388258000013
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2016On the Formation of N3H3 Isomers in Irradiated Ammonia Bearing Ices: Triazene (H2NNNH) or Triimide (HNHNNH)Full Text via DOI: 10.1002/cphc.201600414 Web of Science: 000383593900016
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2016Reaction Mechanism and Product Branching Ratios of the CH + C3H6 Reaction: A Theoretical StudyFull Text via DOI: 10.1021/acs.jpca.5b12588 Web of Science: 000372946100003
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2016PENTACARBON DIOXIDE (C5O2) FORMATION AND ITS ROLE AS A TRACER OF SOLAR SYSTEM EVOLUTIONFull Text via DOI: 10.3847/2041-8205/818/2/L30 Web of Science: 000370444800009
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2016Removal of Rb(6(2)P) by H-2, CH4, and C2H6Full Text via DOI: 10.1364/OL.41.000669 Web of Science: 000369942900004
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2016Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthaleneFull Text via DOI: 10.1039/c6fd00111d Web of Science: 000392437000030
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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 theoryFull Text via DOI: 10.1063/1.4938425 Web of Science: 000370412900100
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2015Reaction mechanism and rate constants of the CH+CH4 reaction: a theoretical studyFull Text via DOI: 10.1080/00268976.2015.1019584 Web of Science: 000357933400038
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2015Oxidation of Graphene-Edge Six- and Five-Member Rings by Molecular OxygenFull Text via DOI: 10.1021/acs.jpca.5b00868 Web of Science: 000358337600042
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2015Toward the Oxidation of the Phenyl Radical and Prevention of PAH Formation in Combustion SystemsFull Text via DOI: 10.1021/jp509170x Web of Science: 000358337600008
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2015GAS PHASE SYNTHESIS OF (ISO) QUINOLINE AND ITS ROLE IN THE FORMATION OF NUCLEOBASES IN THE INTERSTELLAR MEDIUMFull Text via DOI: 10.1088/0004-637X/803/2/53 Web of Science: 000353524500005
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2015Rate coefficients and product branching ratios for the oxidation of phenyl and naphthyl radicals: A theoretical RRKM-ME studyFull Text via DOI: 10.1016/j.proci.2014.06.135 Web of Science: 000348048800083
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2014Dynamics of Chlorine Atom Reactions with Hydrocarbons: Insights from Imaging the Radical Product in Crossed BeamsFull Text via DOI: 10.1021/jp504804n Web of Science: 000343016900001
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2014Reaction Mechanism and Product Branching Ratios of the CH + C3H8 Reaction: A Theoretical StudyFull Text via DOI: 10.1021/jp502128z Web of Science: 000342651200022
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2014Reaction dynamics of the 4-methylphenyl radical (C6H4CH3; p-tolyl) with isoprene (C5H8) - formation of dimethyldihydronaphthalenesFull Text via DOI: 10.1039/c4cp01056f Web of Science: 000340075700052
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2014Reaction Dynamics of the 4-Methylphenyl Radical (p-Tolyl) with 1,2-Butadiene (1-Methylallene): Are Methyl Groups Purely Spectators?Full Text via DOI: 10.1021/jp505868q Web of Science: 000340439800006
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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 ')Full Text via DOI: 10.1021/jp411642w Web of Science: 000338184600002
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2014Directed Gas-Phase Formation of the Ethynylsulfidoboron MoleculeFull Text via DOI: 10.1021/ja502636u Web of Science: 000337336800039
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2014Roaming dynamics in radical addition-elimination reactionsFull Text via DOI: 10.1038/ncomms5064 Web of Science: 000338838000008
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2014Gas- Phase Synthesis of the Benzyl Radical ( C6H5CH2)Full Text via DOI: 10.1002/anie.201310612 Web of Science: 000334894100017
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2013Gas-Phase Synthesis of Phenyl Oxoborane (C6H5BO) via the Reaction of Boron Monoxide with BenzeneFull Text via DOI: 10.1021/jo401942z Web of Science: 000328231600029
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2013A Combined Crossed Beam and Ab Initio Investigation of the Gas Phase Reaction of Dicarbon Molecules (C-2; X-1 Sigma(+)(g)/a(3)Pi(u)) with Propene (C3H6; X(1)A'): Identification of the Resonantly Stabilized Free Radicals 1-and 3-VinylpropargylFull Text via DOI: 10.1021/jp402700j Web of Science: 000327557100020
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2013Ionization/dissociation processes of methyl-substituted derivates of cyclopentanone in intense femtosecond laser fieldFull Text via DOI: 10.1016/j.cplett.2013.09.009 Web of Science: 000325748900004
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2013A Combined Experimental and Theoretical Study on the Gas-Phase Synthesis of Toluene under Single Collision ConditionsFull Text via DOI: 10.1002/anie.201302344 Web of Science: 000321298800027
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2013H/D kinetic isotope effect in HCOOH cis-trans conversion of formic acid in noble gas matricesFull Text via DOI: 10.1016/j.cplett.2013.04.052 Web of Science: 000320430800008
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2013Formation Mechanism of Polycyclic Aromatic Hydrocarbons beyond the Second Aromatic RingFull Text via DOI: 10.1021/jp402481y Web of Science: 000320640800006
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2013A VUV photoionization study of the multichannel reaction of phenyl radicals with 1,3-butadiene under combustion relevant conditionsFull Text via DOI: 10.1039/c2cp42848b Web of Science: 000311963200034
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2012AN EXPERIMENTAL AND THEORETICAL STUDY OF THE IONIZATION ENERGIES OF SiC2Hx (x=0, 1, 2) ISOMERSFull Text via DOI: 10.1088/0004-637X/761/2/178 Web of Science: 000312090300097
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2012Gas-Phase Synthesis of the Silaisocyanoethylene Molecule (C2H3NSi)Full Text via DOI: 10.1021/jo3015402 Web of Science: 000313767800021
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2012Synthesis of the Silaisocyanoacetylene MoleculeFull Text via DOI: 10.1021/ja305569k Web of Science: 000307699000051
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2012Investigation of reactions postulated to occur during inhibition of ribonucleotide reductases by 2 '-azido-2 '-deoxynucleotidesFull Text via DOI: 10.1016/j.tet.2012.04.050 Web of Science: 000306350800042
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2012Product branching ratios in photodissociation of phenyl radical: A theoretical ab initio/Rice-Ramsperger-Kassel-Marcus studyFull Text via DOI: 10.1063/1.4726455 Web of Science: 000306066600017
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2012PAH Formation under Single Collision Conditions: Reaction of Phenyl Radical and 1,3-Butadiene to Form 1,4-DihydronaphthaleneFull Text via DOI: 10.1021/jp301775z Web of Science: 000303426300002
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2012Reaction Mechanism of Naphthyl Radicals with Molecular Oxygen. 1. Theoretical Study of the Potential Energy SurfaceFull Text via DOI: 10.1021/jp2119313 Web of Science: 000300277700011
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2012On the formation of phenyldiacetylene (C6H5CCCCH) and D5-phenyldiacetylene (C6D5CCCCH) studied under single collision conditionsFull Text via DOI: 10.1039/c2cp22695b Web of Science: 000300046800005
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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 ENVIRONMENTSFull Text via DOI: 10.1088/0004-637X/742/1/26 Web of Science: 000296783400026
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2011A VUV Photoionization Study of the Formation of the Indene Molecule and Its IsomersFull Text via DOI: 10.1021/jz200715u Web of Science: 000293191800016
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2011Reactions of C2H with 1-and 2-Butynes: An Ab Initio/RRKM Study of the Reaction Mechanism and Product Branching RatiosFull Text via DOI: 10.1021/jp111521j Web of Science: 000288400900014
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2011ON THE FORMATION OF ORTHO-BENZYNE (o-C6H4) UNDER SINGLE COLLISION CONDITIONS AND ITS ROLE IN INTERSTELLAR CHEMISTRYFull Text via DOI: 10.1088/0004-637X/728/2/141 Web of Science: 000286973600067
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2011Formation of benzene in the interstellar mediumFull Text via DOI: 10.1073/pnas.1012468108 Web of Science: 000286097700008
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2011On the electron-induced isotope fractionation in low temperature O-32(2)/O-36(2) ices-ozone as a case studyFull Text via DOI: 10.1039/c0cp00448k Web of Science: 000285390400006
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2010Effect of the Medium on Intramolecular H-Atom Tunneling: Cis-Trans Conversion of Formic Acid in Solid Matrixes of Noble GasesFull Text via DOI: 10.1021/jp1073472 Web of Science: 000285560100012
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2010UV Photodissociation of Ethylamine Cation: A Combined Experimental and Theoretical InvestigationFull Text via DOI: 10.1021/jp107913p Web of Science: 000285560200002
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2010On the Directed Gas Phase Synthesis of the Imidoborane Molecule (HNBH) - An Isoelectronic Molecule of Acetylene (HCCH)Full Text via DOI: 10.1021/jp107210d Web of Science: 000284287500003
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2010AN EXPERIMENTAL AND THEORETICAL STUDY ON THE IONIZATION ENERGIES OF POLYYNES (H-(C C)(n)-H; n=1-9)Full Text via DOI: 10.1088/0004-637X/719/2/1884 Web of Science: 000280658000067
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2010COSMIC-RAY-MEDIATED FORMATION OF BENZENE ON THE SURFACE OF SATURN'S MOON TITANFull Text via DOI: 10.1088/0004-637X/718/2/1243 Web of Science: 000279976200055
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2010Ab Initio/RRKM-ME Study on the Mechanism and Kinetics of the Reaction of Phenyl Radical with 1,2-ButadieneFull Text via DOI: 10.1021/jp911604f Web of Science: 000280071300005
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2010Spectroscopic and Thermochemical Consequences of Site-Specific H-Atom Addition to NaphthaleneFull Text via DOI: 10.1021/jp103793e Web of Science: 000278004000010
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2010PHOTODISSOCIATION OF THE DIACETYLENE DIMER AND IMPLICATIONS FOR HYDROCARBON GROWTH IN TITAN'S ATMOSPHEREFull Text via DOI: 10.1088/0004-637X/714/2/1249 Web of Science: 000276973100024
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2010Crossed Molecular Beam Study on the Formation of Phenylacetylene and Its Relevance to Titan's AtmosphereFull Text via DOI: 10.1021/jp912054p Web of Science: 000276888800004
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2010Hydroxyl Radical Substitution in Halogenated Carbonyls: Oxalic Acid FormationFull Text via DOI: 10.1021/jp9045116 Web of Science: 000274842200011
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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 StudyFull Text via DOI: 10.1021/ja908559v Web of Science: 000275117900050
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2010On the ionization energies of C4H3 isomersFull Text via DOI: 10.1016/j.cplett.2009.12.027 Web of Science: 000273782600003
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2010Isomer specific spectroscopy of C10Hn, n=8-12: Exploring pathways to naphthalene in Titan's atmosphereFull Text via DOI: 10.1039/c003657a Web of Science: 000284608900012
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2010Untangling the chemical evolution of Titan's atmosphere and surface-from homogeneous to heterogeneous chemistryFull Text via DOI: 10.1039/c003599h Web of Science: 000284608900024
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2009Dissociation Rate Constant of the Hydrogen Fluoride Dimer by the ab Initio Anharmonic RRKM TheoryFull Text via DOI: 10.1021/jp9044379 Web of Science: 000273263700060
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2009Crossed Molecular Beams Study on the Formation of Vinylacetylene in Titan's AtmosphereFull Text via DOI: 10.1021/jp9032595 Web of Science: 000270670700010
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2009UV Photodissociation of Cyanoacetylene: A Combined Ion Imaging and Theoretical InvestigationFull Text via DOI: 10.1021/jp904183a Web of Science: 000270670700012
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2009Reaction dynamics of the phenyl radical (C6H5) with 1-butyne (HCCC2H5) and 2-butyne (CH3CCCH3)Full Text via DOI: 10.1016/j.cplett.2009.09.057 Web of Science: 000270902900011
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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 ChannelsFull Text via DOI: 10.1021/jp903103s Web of Science: 000270362900009
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2009Chemical dynamics of triacetylene formation and implications to the synthesis of polyynes in Titan's atmosphereFull Text via DOI: 10.1073/pnas.0900525106 Web of Science: 000270071600017
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2009Can the C5H5 + C5H5 -> C10H10 -> C10H9 + H/C10H8 + H-2 Reaction Produce Naphthalene? An Ab Initio/RRKM StudyFull Text via DOI: 10.1021/jp905931j Web of Science: 000269655400008
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2009A CROSSED MOLECULAR BEAMS STUDY ON THE FORMATION OF THE EXOTIC CYANOETHYNYL RADICAL IN TITAN'S ATMOSPHEREFull Text via DOI: 10.1088/0004-637X/701/2/1797 Web of Science: 000268761500071
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2009Ionization and Dissociation Processes of Pyrrolidine in Intense Femtosecond Laser FieldFull Text via DOI: 10.1021/jp901857k Web of Science: 000267694900053
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2009A crossed beams and ab initio investigation on the formation of cyanodiacetylene in the reaction of cyano radicals with diacetyleneFull Text via DOI: 10.1063/1.3152714 Web of Science: 000267166200029
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2009Quantum Chemical Modeling of Photoabsorption Properties of Two- and Three-Nitrogen Vacancy Point Defects in DiamondFull Text via DOI: 10.1021/jp9012703 Web of Science: 000266930400021
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2009Reaction dynamics of the phenyl radical with 1,2-butadieneFull Text via DOI: 10.1016/j.cplett.2009.04.041 Web of Science: 000266115800011
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2009Matrix reorganization with intramolecular tunneling of H atom: Formic acid in Ar matrixFull Text via DOI: 10.1063/1.3111263 Web of Science: 000265617200036
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2009On the calculation of the dissociation rate constant of the water dimer by the ab initio anharmonic RRKM theoryFull Text via DOI: 10.1016/j.cplett.2009.01.074 Web of Science: 000263791700011
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2009Quantum Chemical Modeling of Photoadsorption Properties of the Nitrogen-Vacancy Pint Defect in DiamondFull Text via DOI: 10.1002/jcc.21042 Web of Science: 000261907000013
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2008Theoretical study of unimolecular decomposition of allene cationsFull Text via DOI: 10.1063/1.3037204 Web of Science: 000261698300020
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2008Experimental and theoretical investigations of ionization/dissociation of cyclopentanone molecule in a femtosecond laser fieldFull Text via DOI: 10.1063/1.3006028 Web of Science: 000262607100017
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2008On the formation of higher carbon oxides in extreme environmentsFull Text via DOI: 10.1016/j.cplett.2008.07.076 Web of Science: 000260259100001
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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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2008H elimination and metastable lifetimes in the UV photoexcitation of diacetyleneFull Text via DOI: 10.1073/pnas.0801180105 Web of Science: 000259343000019
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2008First detection of the C-s symmetric isomer of carbon hexaoxide (CO6) at, 10 KFull Text via DOI: 10.1016/j.cplett.2007.11.052 Web of Science: 000252694000026
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2008Theoretical study of multiphoton ionization of cyclohexadienes and unimolecular decomposition of their mono- and dicationsFull Text via DOI: 10.1039/b719979a Web of Science: 000254999000006
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2007Experimental and theoretical investigation of high-power laser ionization and dissociation of methaneFull Text via DOI: 10.1021/jp074053f Web of Science: 000249655600031
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2007Optical properties of oxygen vacancies in germanium oxides: Quantum chemical modeling of photoexcitation and photoluminescenceFull Text via DOI: 10.1021/jp072314f Web of Science: 000249655600040
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2007Photodissociation of 1,3,5-triazine: An ab initio and RRKM studyFull Text via DOI: 10.1021/jp0740649 Web of Science: 000249655600054
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2007Theoretical investigations of spectroscopy and excited state dynamics of adenineFull Text via DOI: 10.1016/j.cplett.2007.08.011 Web of Science: 000250367100054
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2007Electronic excitations of hypervalent configurations in amorphous selenium: Quantum-chemical modelingFull Text via DOI: 10.1134/S0036023607090161 Web of Science: 000249630600016
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2007Unimolecular decomposition of chemically activated singlet and triplet D3-methyldiacetylene moleculesFull Text via DOI: 10.1016/j.cplett.2007.07.006 Web of Science: 000249600500002
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2007Hydroxyl radical mediated degradation of phenylarsonic acidFull Text via DOI: 10.1021/jp072135y Web of Science: 000248658000019
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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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2007First detection of the C-2 symmetric isomer of carbon pentaoxide (CO5) at 10 KFull Text via DOI: 10.1016/j.cplett.2007.06.009 Web of Science: 000248434600010
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2007Anharmonic effect on unimolecular reactions with application to the photodissociation of ethyleneFull Text via DOI: 10.1021/jp069012i Web of Science: 000248121400018
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2007The reaction of tricarbon with acetylene: An Ab initio/RRKM study of the potential energy surface and product branching ratiosFull Text via DOI: 10.1021/jp0690300 Web of Science: 000248121400016
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2007Computational modeling of biodegradable blends of starch amylose and poly-propylene carbonateFull Text via DOI: 10.1016/j.polymer.2007.04.059 Web of Science: 000248842600035
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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 theoriesFull Text via DOI: 10.1063/1.2736683 Web of Science: 000246891700022
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2007Novel detection of the C-2v isomer of carbon tetraoxide (CO4)Full Text via DOI: 10.1016/j.cplett.2007.04.043 Web of Science: 000246836600020
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2007Modeling the hydration and proton transport in solid electrolytes based on phenolsulfonic acidsFull Text via DOI: 10.1134/S1023193507050023 Web of Science: 000247212300002
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2007A crossed molecular beams study of the reaction of dicarbon molecules with benzeneFull Text via DOI: 10.1016/j.cplett.2006.12.094 Web of Science: 000244946400002
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2007A crossed molecular beam study on the formation of hexenediynyl radicals (H2CCCCCCH; C6H3 (X(2)A')) via reactions of tricarbon molecules, C-3(X-1 Sigma(+)(g)), with allene (H2CCCH2; X(1)A(1)) and methylacetylene (CH3CCH; X(1)A(1))Full Text via DOI: 10.1039/b618179a Web of Science: 000245667800010
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2006Identification of the D-3h isomer of carbon trioxide (CO3) and its implications for atmospheric chemistryFull Text via DOI: 10.1002/cphc.200600390 Web of Science: 000244334000014
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2006Chemical dynamics of the formation of the 1,3-butadiynyl radical (C4H(X-2 Sigma(+))) and its isotopomersFull Text via DOI: 10.1021/jp063256l Web of Science: 000240825800008
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2006Photoluminescence of oxygen-deficient defects in germanium oxides: A quantum chemical studyFull Text via DOI: 10.1063/1.2238866 Web of Science: 000239765100035
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2006Photodissociation dynamics of pyrimidineFull Text via DOI: 10.1063/1.2174011 Web of Science: 000235663300018
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2006Infrared vibrational spectroscopy of cis-dichloroethene in Rydberg statesFull Text via DOI: 10.1063/1.2166851 Web of Science: 000235309400022
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2006Acetylene elimination in photodissociation of neutral azulene and its cation: An ab initio and RRKM studyFull Text via DOI: 10.1002/jccs.200600018 Web of Science: 000235896500020
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2006Ab initio and RRKM study of photodissociation of azulene cationFull Text via DOI: 10.1039/b516437k Web of Science: 000236033600006
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2005A matrix isolation study of the C-s symmetric OCNO(X(2)A '') radicalFull Text via DOI: 10.1039/b511978b Web of Science: 000234254200017
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2005Fragmentation of heme and hemin(+) with sequential loss of carboxymethyl groups: A DFT and mass-spectrometry studyFull Text via DOI: 10.1016/j.cplett.2005.09.036 Web of Science: 000233736600036
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2005Photodissociation of Azulene at 193 nm: Ab initio and RRKM studyFull Text via DOI: 10.1021/jp053218m Web of Science: 000232314200013
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2005Theoretical study of isomerization and dissociation of acetylene dication in the ground and excited electronic statesFull Text via DOI: 10.1063/1.2050649 Web of Science: 000232442500035
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2005Photodissociation dynamics of pyridineFull Text via DOI: 10.1063/1.1994849 Web of Science: 000231168700025
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2005Photoluminescence of oxygen-containing surface defects in germanium oxides: A theoretical studyFull Text via DOI: 10.1063/1.1940027 Web of Science: 000230991800041
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2005The reaction of phenyl radical with molecular oxygen: A G2M study of the potential energy surfaceFull Text via DOI: 10.1021/jp051712k Web of Science: 000230468100019
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2005Bond lengths and diameters of armchair single wall carbon nanotubesFull Text via DOI: 10.1016/j.cplett.2005.03.088 Web of Science: 000229403800005
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2005Investigating the mechanism for the formation of nitrous oxide [N2O(X-1 Sigma(+))] in extraterrestrial icesFull Text via DOI: 10.1086/428933 Web of Science: 000228554200043
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2005Potential energy surfaces in coulomb explosion of polyatomic molecules: Benzene and cyclohexane trications and acetylene dicationFull Text via DOI: 10.1002/qua.20436 Web of Science: 000228227700006
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2005An improved potential energy surface for the F+H-2 reactionFull Text via DOI: 10.1016/j.chemphys.2004.05.028 Web of Science: 000226156200008
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2005
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2005Two-photon vibronic spectroscopy of allene at 7.0-10.5 eV: experiment and theoryFull 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 ratiosFull Text via DOI: 10.1021/jp0458452 Web of Science: 000225924800021
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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 acidFull Text via DOI: 10.1021/jp047424q Web of Science: 000225079100027
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2004Theoretical study of the reaction mechanism of nitrogen hydrogenation on transition metal oxides (TiO, VO, and CuO)Full Text via DOI: 10.1016/j.chemphys.2004.06.045 Web of Science: 000223839800008
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2004Theoretical study of oxygen isotope exchange and quenching in the O(D-1)+CO2 reactionFull Text via DOI: 10.1021/jp049315h Web of Science: 000224071600029
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2004
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2004Rate constant for H-atom tunneling in the fluorene-acridine system based on DFT potential energy surfaceFull Text via DOI: 10.1016/j.chemphys.2004.04.014 Web of Science: 000222786800013
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2004Dissociation pathways of cyclohexane tricationFull Text via DOI: 10.1016/j.cplett.2004.06.088 Web of Science: 000223043100035
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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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2004Photodissociation of benzene under collision-free conditions: An ab initio/Rice-Ramsperger-Kassel-Marcus studyFull Text via DOI: 10.1063/1.1676275 Web of Science: 000220585300024
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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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2004Theoretical study of the reaction mechanism of BO, B2O2, and BS with H-2Full 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 icesFull 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 SiO2Full 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 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>3.0.CO;2-D 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
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2007Ab Initio Calculations of Electronic Transitions and Photoabsorption and Photoluminescence Spectra of Silica and Germania Nanoparticles. Ed. 34.Full Text via DOI: 10.1016/S1079-4050(06)34004-5 Web of Science: 000311384400004
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2007Density Matrix Treatments of Ultrafast Radiationless Transitions. Ed. 34.Full Text via DOI: 10.1016/S1079-4050(06)34005-7 Web of Science: 000311384400005
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2007Ultrafast Radiationless Transitions. Ed. 34.Full Text via DOI: 10.1016/S1079-4050(06)34006-9 Web of Science: 000311384400006
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Book Chapter
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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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2018
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2018The reaction of 2-naphthyl with 1,3-butadiene: A theoretical studyFull Text via DOI: 10.1051/matecconf/201820900027
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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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2018O-2(a(1)Delta) vibrational kinetics in oxygen-iodine laserFull Text via DOI: 10.1117/12.2317881 Web of Science: 000451708400004
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2017Investigation on pyrolsis of jet propellant 8Web of Science: 000430569106631
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2016
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2016Products of reaction Rb with C2H6 or CH4Web of Science: 000386975300087
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2016Deactivation and reactions of excited states of Rb in collisions with CH4 and C2H6Full Text via DOI: 10.1117/12.2218119 Web of Science: 000380592600007
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2013Toluene formation under single collision conditionsWeb of Science: 000329618406146
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2013A Crossed Beam and ab Initio Investigation on the Formation of Boronyldiacetylene ((HCCCCBO)-B-11; X-1 Sigma(+)) via the Reaction of the Boron Monoxide Radical ((BO)-B-11; X-2 Sigma(+)) with Diacetylene (C4H2; X-1 Sigma(+)(g)). 8189-8198.Full Text via DOI: 10.1021/jp405228f Web of Science: 000323916800014
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2013
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2006
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2006
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2006Reaction dynamics of carbon-bearing radicals in circumstellar envelopes of carbon stars. 245-275.Full Text via DOI: 10.1039/b516457e Web of Science: 000241786200016
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2006A computational study of end-group conformational energy barriers in carotenoids. A1060-A1060.Web of Science: 000236326202096
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2006
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2005Carotenoid conformational barriers: beta-rings versus epsilon-rings. A473-A473.Web of Science: 000227610703258
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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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2004Dynamics of CO2+O(D-1) and implications for isotope exchange between O-3 and CO2.. U222-U222.Web of Science: 000223713801099
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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 C
6 H6 3+: A View on Coulomb Explosion of Benzene. 523.Full Text via DOI: 10.1109/CLEOPR.2003.1277070 -
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?. 6993-6997.Full Text via DOI: 10.1021/jp052772t Web of Science: 000231178300001
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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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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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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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Preprint
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Report
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Review
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2022Combustion chemistry of alkenes and alkadienesFull Text via DOI: 10.1016/j.pecs.2021.100983 Web of Science: 000781897800001
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2015Reaction Dynamics in Astrochemistry: Low-Temperature Pathways to Polycyclic Aromatic Hydrocarbons in the Interstellar Medium. 43-67.Full Text via DOI: 10.1146/annurev-physchem-040214-121502 Web of Science: 000352259800003
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2012On the formation of polyacetylenes and cyanopolyacetylenes in Titan's atmosphere and their role in astrobiology. 5490-5501.Full Text via DOI: 10.1039/c2cs35068h Web of Science: 000306657400012
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2008Chemistry of energetically activated cumulenes-from allene (H2CCCH2) to hexapentaene (H2CCCCCCH2). 350-369.Full Text via DOI: 10.1002/cphc.200700609 Web of Science: 000253618500001
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2006Understanding the kinetics and dynamics of radiation-induced reaction pathways in carbon monoxide ice at 10 K. 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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Works By Students
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 - 2022
- 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
co-principal investigator on
- Bench-top X-ray Abs. Spec., and a broadband high-sensitivity probe for a 600 MHz NMR Spec. awarded by U.S. Department of Energy 2021 - 2022
- Highly-Lipophilic Sulfonamide Extractants and Analogs for application in combined Cesium, Strontium, and Actinide Separations in HLW awarded by U.S. Department of Energy 2021 - 2022
Contact
full name
- Alexander Mebel
Identifiers
ORCID iD
- https://orcid.org/0000-0002-7233-3133 (confirmed)
visualizations
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