Artur Ratkiewicz

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We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs). These(More)
Kinetics of the hydrogen abstraction reaction class of the H+alkene has been studied using the reaction class transition state theory (RC-TST) combined with the linear energy relationship (LER) and the barrier height grouping (BHG) approach. The rate constants for the reference reaction, H+C2H4, were obtained by the canonical variational transition state(More)
High pressure limits of thermal rate constants of four C-C bond beta scission reactions of propyl, 1-butyl, 2-butyl and isobutyl radicals were calculated using the canonical variational transition state theory (CVT) with a multi-dimensional small-curvature tunneling (SCT) correction over the temperature range of 300-3000 K. The(More)
This paper presents a computational study on the low-temperature mechanism and kinetics of the reaction between molecular oxygen and alkyl radicals of methyl propanoate (MP), which plays an important role in low-temperature oxidation and/or autoignition processes of the title fuel. Their multiple reaction pathways either accelerate the oxidation process via(More)
L. A. Riley,1 P. Adrich,2 N. Ahsan,3 T. R. Baugher,1 D. Bazin,2 B. A. Brown,2,4 J. M. Cook,2,4 P. D. Cottle,3 C. Aa. Diget,2 A. Gade,2,4 T. Glasmacher,2,4 K. E. Hosier,1 K. W. Kemper,3 A. Ratkiewicz,2,4 K. P. Siwek,2,4 J. A. Tostevin,2,5 A. Volya,3 and D. Weisshaar2 1Department of Physics and Astronomy, Ursinus College, Collegeville, Pennsylvania 19426, USA(More)
K. Wimmer,1 D. Bazin,1 A. Gade,1,2 J. A. Tostevin,1,3 T. Baugher,1,2 Z. Chajecki,1 D. Coupland,1,2 M. A. Famiano,4 T. K. Ghosh,5 G. F. Grinyer,1,* R. Hodges,1,2 M. E. Howard,6 M. Kilburn,1,2 W. G. Lynch,1,2 B. Manning,6 K. Meierbachtol,1,7 P. Quarterman,1,2 A. Ratkiewicz,1,2 A. Sanetullaev,1,2 S. R. Stroberg,1,2 M. B. Tsang,1 D. Weisshaar,1 J.(More)
D. Santiago-Gonzalez,1 I. Wiedenhöver,1 V. Abramkina,1 M. L. Avila,1 T. Baugher,2,3 D. Bazin,2 B. A. Brown,2,3 P. D. Cottle,1 A. Gade,2,3 T. Glasmacher,2,3 K. W. Kemper,1 S. McDaniel,2,3 A. Rojas,1 A. Ratkiewicz,2,3 R. Meharchand,2,3 E. C. Simpson,4 J. A. Tostevin,4 A. Volya,1 and D. Weisshaar2 1Department of Physics, Florida State University, Tallahassee,(More)
This paper presents an application of the reaction class transition state theory (RC-TST) to predict thermal rate constants for hydrogen abstraction reactions of the type OH + alkane --> HOH + alkyl. We have derived all parameters for the RC-TST method for this reaction class from rate constants of 19 representative reactions, coupling with linear energy(More)
Structure of Sn studied through single-neutron knockout reactions G. Cerizza,1,* A. Ayres,1 K. L. Jones,1 R. Grzywacz,1 A. Bey,1 C. Bingham,1 L. Cartegni,1 D. Miller,1,† S. Padgett,1,‡ T. Baugher,2,§ D. Bazin,2 J. S. Berryman,2 A. Gade,2 S. McDaniel,2 A. Ratkiewicz,2,‡ A. Shore,2 S. R. Stroberg,2,‖ D. Weisshaar,2 K. Wimmer,2,¶ R. Winkler,2 S. D. Pain,3 K.(More)
High pressure limits of thermal rate constants of intramolecular hydrogen migrations, particularly 1,3 to 1,6 H-shift in propyl, butyl, pentyl and hexyl radicals, respectively, were calculated using the canonical variational transition state theory (CVT) with a multi-dimensional small-curvature tunneling (SCT) correction over the temperature range of(More)