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Contents list for Physical Chemistry Chemical Physics, issue 31, 2007
Front cover
Phys. Chem. Chem. Phys., 2007, 9, 4033
DOI: 10.1039/b711042c
Contents and Chemical Science
Phys. Chem. Chem. Phys., 2007, 9, 4035
DOI: 10.1039/b711044h
Editorial
Synergies between experimental and theoretical studies of gas phase reactions
Phys. Chem. Chem. Phys., 2007, 9, 4053
DOI: 10.1039/b710132p
Invited Articles
Ab initio methods for reactive potential surfaces
Lawrence B. Harding, Stephen J. Klippenstein and Ahren W. Jasper,
Phys. Chem. Chem. Phys., 2007, 9, 4055
DOI: 10.1039/b705390h
Kinetic parameters for gas-phase reactions: Experimental and theoretical challenges
S. A. Carl, L. Vereecken and J. Peeters,
Phys. Chem. Chem. Phys., 2007, 9, 4071
DOI: 10.1039/b705505f
Master equation methods for multiple well systems: application to the 1-,2-pentyl system
Struan H. Robertson, Michael J. Pilling, Luminita C. Jitariu and Ian H. Hillier,
Phys. Chem. Chem. Phys., 2007, 9, 4085
DOI: 10.1039/b704736c
Papers
Photolysis of CH3C(O)CH3 (248 nm, 266 nm), CH3C(O)C2H5 (248 nm) and CH3C(O)Br (248 nm): pressure dependent quantum yields of CH3 formation
V. Khamaganov, R. Karunanandan, A. Rodriguez and J. N. Crowley,
Phys. Chem. Chem. Phys., 2007, 9, 4098
DOI: 10.1039/b701382e
A combined experimental and theoretical study of the reaction between methylglyoxal and OH/OD radical: OH regeneration
M. Teresa Baeza-Romero, David R. Glowacki, Mark A. Blitz, Dwayne E. Heard, Michael J. Pilling, Andrew R. Rickard and Paul W. Seakins,
Phys. Chem. Chem. Phys., 2007, 9, 4114
DOI: 10.1039/b702916k
Enhanced HTML article available
Master equation simulations of competing unimolecular and bimolecular reactions: application to OH production in the reaction of acetyl radical with O2
Andrea Maranzana, John R. Barker and Glauco Tonachini,
Phys. Chem. Chem. Phys., 2007, 9, 4129
DOI: 10.1039/b705116f
Kinetics and mechanism of the reactions of CH3CO and CH3C(O)CH2 radicals with O2. Low-pressure discharge flow experiments and quantum chemical computations
Gergely Kovács, Judit Zádor, Edit Farkas, Rebeka Nádasdi, István Szilágyi, Sándor Dóbé, Tibor Bérces, Ferenc Márta and György Lendvay,
Phys. Chem. Chem. Phys., 2007, 9, 4142
DOI: 10.1039/b706216h
Reflected shock tube studies of high-temperature rate constants for OH + C2H2 and OH + C2H4
N. K. Srinivasan, M.-C. Su and J. V. Michael,
Phys. Chem. Chem. Phys., 2007, 9, 4155
DOI: 10.1039/b702267k
Shock tube study of dissociation and relaxation in 1,1-difluoroethane and vinyl fluoride
Hui Xu, John H. Kiefer, Raghu Sivaramakrishnan, Binod R. Giri and Robert S. Tranter,
Phys. Chem. Chem. Phys., 2007, 9, 4164
DOI: 10.1039/b703124f
Wide temperature range (T = 295 K and 770–1305 K) study of the kinetics of the reactions HCO + NO and HCO + NO2 using frequency modulation spectroscopy
J. Dammeier, M. Colberg and G. Friedrichs,
Phys. Chem. Chem. Phys., 2007, 9, 4177
DOI: 10.1039/b704197g
The atmospheric oxidation of diethyl ether: chemistry of the C2H5–O–CH(O
)CH3 radical between 218 and 335 K
John J. Orlando,
Phys. Chem. Chem. Phys., 2007, 9, 4189
DOI: 10.1039/b706819k Enhanced HTML article available
The gas phase tropospheric removal of fluoroaldehydes (CxF2x+1CHO, x = 3, 4, 6)
G. Solignac, A. Mellouki, G. Le Bras, Mu Yujing and H. Sidebottom,
Phys. Chem. Chem. Phys., 2007, 9, 4200
DOI: 10.1039/b703741b
Kinetics and mechanism of the gas phase reaction of chlorine atoms with i-propanol
T. Yamanaka, M. Kawasaki, M. D. Hurley, T. J. Wallington, W. F. Schneider and J. Bruce,
Phys. Chem. Chem. Phys., 2007, 9, 4211
DOI: 10.1039/b702933k
Kinetic modelling of the oxidation of large aliphatic hydrocarbons using an automatic mechanism generation
Yuswan Muharam and Jürgen Warnatz,
Phys. Chem. Chem. Phys., 2007, 9, 4218
DOI: 10.1039/b703415f
High pressure effects on the mutual sensitization of the oxidation of NO and CH4–C2H6 blends
Raghu Sivaramakrishnan, Kenneth Brezinsky, Guillaume Dayma and Philippe Dagaut,
Phys. Chem. Chem. Phys., 2007, 9, 4230
DOI: 10.1039/b703379f Enhanced HTML article available
Hydrocarbon fuel effects in solid-oxide fuel cell operation: an experimental and modeling study of n-hexane pyrolysis
Katie L. Randolph and Anthony M. Dean,
Phys. Chem. Chem. Phys., 2007, 9, 4245
DOI: 10.1039/b702860a
Association rate constants for reactions between resonance-stabilized radicals: C3H3 + C3H3, C3H3 + C3H5, and C3H5 + C3H5
Yuri Georgievskii, James A. Miller and Stephen J. Klippenstein,
Phys. Chem. Chem. Phys., 2007, 9, 4259
DOI: 10.1039/b703261g
Diazo chemistry controlling the selectivity of olefin ketonisation by nitrous oxide
Ive Hermans, Bart Moens, Jozef Peeters, Pierre Jacobs and Bert Sels,
Phys. Chem. Chem. Phys., 2007, 9, 4269
DOI: 10.1039/b704351a
Steady-state master equation methods
Nicholas J. B. Green and Zaheer A. Bhatti,
Phys. Chem. Chem. Phys., 2007, 9, 4275
DOI: 10.1039/b704519k
Direct detection of polyynes formation from the reaction of ethynyl radical (C2H) with propyne (CH3–C
CH) and allene (CH2
CCH2)
Fabien Goulay, David L. Osborn, Craig A. Taatjes, Peng Zou, Giovanni Meloni and Stephen R. Leone,
Phys. Chem. Chem. Phys., 2007, 9, 4291
DOI: 10.1039/b614502g
Determination of the rate constant and product channels for the radical–radical reaction NCO(X 2
) + C2H5(X 2A
) at 293 K
R. Glen Macdonald,
Phys. Chem. Chem. Phys., 2007, 9, 4301
DOI: 10.1039/b701900a
Theory, measurements, and modeling of OH and HO2 formation in the reaction of cyclohexyl radicals with O2
Adam M. Knepp, Giovanni Meloni, Leonard E. Jusinski, Craig A. Taatjes, Carlo Cavallotti and Stephen J. Klippenstein,
Phys. Chem. Chem. Phys., 2007, 9, 4315
DOI: 10.1039/b705934e Enhanced HTML article available
Temperature dependence of pentyl nitrate formation from the reaction of pentyl peroxy radicals with NO
Paola Cassanelli, David J. Fox and R. Anthony Cox,
Phys. Chem. Chem. Phys., 2007, 9, 4332
DOI: 10.1039/b700285h
Kinetics and branching ratio studies of the reaction of C2H5O2 + HO2 using chemical ionisation mass spectrometry
M. Teresa Raventós-Duran, Carl J. Percival, Max R. McGillen, Paul D. Hamer and Dudley E. Shallcross,
Phys. Chem. Chem. Phys., 2007, 9, 4338
DOI: 10.1039/b703038j
Is hydrogen abstraction an important pathway in the reaction of alkenes with the OH radical?
Max R. McGillen, Carl J. Percival, Dudley E. Shallcross and Jeremy N. Harvey,
Phys. Chem. Chem. Phys., 2007, 9, 4349
DOI: 10.1039/b703035e
A kinetic study of the reactions of Ca+ ions with O3, O2, N2, CO2 and H2O
Sarah L. Broadley, Tomas Vondrak and John M. C. Plane,
Phys. Chem. Chem. Phys., 2007, 9, 4357
DOI: 10.1039/b704920j
Experimental and theoretical studies of the reaction of the OH radical with alkyl sulfides: 2. Kinetics and mechanism of the OH initiated oxidation of methylethyl and diethyl sulfides; observations of a two channel oxidation mechanism
M. B. Williams, P. Campuzano-Jost, A. J. Pounds and A. J. Hynes,
Phys. Chem. Chem. Phys., 2007, 9, 4370
DOI: 10.1039/b703957n
Kinetics, mechanism, and thermochemistry of the gas-phase reaction of atomic chlorine with pyridine
Z. Zhao, D. T. Huskey, K. J. Olsen, J. M. Nicovich, M. L. McKee and P. H. Wine,
Phys. Chem. Chem. Phys., 2007, 9, 4383
DOI: 10.1039/b707017a
A comparison of the reactivity of germylene and dimethylgermylene with some methylgermanes. Direct kinetic and quantum chemical studies
Rosa Becerra, Sergey E. Boganov, Mikhail P. Egorov, Valery I. Faustov, Irina V. Krylova, Oleg M. Nefedov, Vladimir M. Promyslov and Robin Walsh,
Phys. Chem. Chem. Phys., 2007, 9, 4395
DOI: 10.1039/b706148j
Vibrational relaxation of O2(X
3
–g, v = 9–13) by collisions with O2
Shinji Watanabe, Shin-ya Usuda, Hidekazu Fujii, Hiroyuki Hatano, Ikuo Tokue and Katsuyoshi Yamasaki,
Phys. Chem. Chem. Phys., 2007, 9, 4407
DOI: 10.1039/b702840g
Inelastic scattering of OH(X2) with Ar and He: a combined polarization spectroscopy and quantum scattering study
Sarantos Marinakis, Grant Paterson, Jacek K
os, Matthew L. Costen and Kenneth G. McKendrick,
Phys. Chem. Chem. Phys., 2007, 9, 4414
DOI: 10.1039/b703909c
Back cover
Phys. Chem. Chem. Phys., 2007, 9, 4427
DOI: 10.1039/b711045f
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