Journal of Physical Chemistry A

Journal of Physical Chemistry A, Vol.110, No.1 Entire volume, number list

ISSN: 1089-5639 (Print)

In this Issue (41 articles)

2 - 4	Blue shift in X-H stretching frequency of molecules due to confinement Shameema O, Ramachandran CN, Sathyamurthy N
5 - 7	Oxidation state of BZ reaction mixtures Sobel SG, Hastings HM, Field RJ
8 - 12	Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations van Mourik T, Karamertzanis PG, Price SL
13 - 19	Molecular dynamics study of translational and rotational diffusion in liquid ortho-terphenyl Berry RJ, Rigby D, Duan D, Schwartz M
20 - 27	Correlations of structure and rates of energy transfer for through-bond energy-transfer cassettes Kim TG, Castro JC, Loudet A, Jiao JGS, Hochstrasser RM, Burgess K, Topp MR
28 - 37	TICT formation in para- and meta-derivatives of N-phenylpyrrole Murali S, Rettig W
38 - 44	Picosecond X-ray absorption spectroscopy of a photoinduced iron(II) spin crossover reaction in solution Khalil M, Marcus MA, Smeigh AL, McCusker JK, Chong HHW, Schoenlein RW
45 - 50	Spectral identification of specific photophysics of Cy5 by means of ensemble and single molecule measurements Huang ZX, Ji DM, Wang SF, Xia AD, Koberling F, Patting M, Erdmann R
51 - 56	FTIR and ab initio study of the 1/1 complex between water and carbon dioxide in solid nitrogen Schriver A, Schriver-Mazzuoli L, Chaquin P, Dumont E
57 - 66	Interpretation of unusual absorption bandwidths and resonance Raman intensities in excited state mixed valence Lockard JV, Valverde G, Neuhauser D, Zink JI, Luo Y, Weaver MN, Nelsen SF
67 - 75	Solvatochromic behavior of donor-acceptor-polyenes: Dimethylamino-cyano-diphenylbutadiene El-Gezawy H, Rettig W, Lapouyade R
76 - 84	Structure and vibrational spectra of mononitrated benzo[a]pyrenes Onchoke KK, Hadad CM, Dutta PK
85 - 92	On the structure and chemical bonding of tri-tungsten oxide clusters W3On- and W3On (n=7-10): W3O8 as a potential molecular model for O-deficient defect sites in tungsten oxides Huang X, Zhai HJ, Li J, Wang LS
93 - 100	An experimental and theoretical study of the reactions OIO plus NO and OH plus OH Plane JMC, Joseph DM, Allan BJ, Ashworth SH, Francisco JS
101 - 105	Ab initio dynamic study of the reaction of Cl2LaR (R = H, CH3) with H-2 Raynaud C, Daudey JP, Jolibois F, Maron L
106 - 113	Kinetics of the reaction of SH and SD with NO2 Herndon SC, Ravishankara AR
114 - 131	Experimental and modeling study of methyl cyclohexane pyrolysis and oxidation Orme JP, Curran HJ, Simmie JM
132 - 140	Ab initio study of the role of entropy in the kinetics of acetylene production in filament-assisted diamond growth environments Li YX, Brenner DW, Dong X, Sun CC
141 - 152	Study of the carbon-13 and deuterium kinetic isotope effects in the Cl and OH reactions of CH4 and CH3Cl Sellevag SR, Nyman G, Nielsen CJ
153 - 159	Intramolecular S(N)2 reaction caused by photoionization of benzene chloride-NH3 complex: Direct ab initio molecular dynamics study Tachikawa H
160 - 170	Room temperature and shock tube study of the reaction HCO+O-2 using the photolysis of glyoxal as an efficient HCO source Colberg M, Friedrichs G
171 - 176	Low-frequency Raman spectra of nitric acid hydrates Grothe H, Myhre CEL, Nielsen CJ
177 - 184	Molecule-based photonically switched half and full adder Remacle F, Weinkauf R, Levine RD
185 - 191	Thermochemical properties of HxNO molecules and ions from ab initio electronic structure theory Dixon DA, Francisco JS, Alexeev Y
192 - 197	Kinetic and thermodynamic properties of the aminoxyl (NH2O center dot) radical Lind J, Merenyi G
198 - 206	Silicate glass and mineral dissolution: Calculated reaction paths and activation energies for hydrolysis of a Q(3) si by H3O+ using ab initio methods Criscenti LJ, Kubicki JD, Brantley SL
207 - 218	Reaction paths of the [2+2] cycloaddition of X=C=Y molecules (X, Y=S or O or CH2). Ab initio study Rode JE, Dobrowolski JC
219 - 227	Theoretical studies on blue versus red shifts in diglyme-M+-X- (M = Li, Na, and K and X = CF3SO3, PF6, and (CF3SO2)(2)N)) Dhumal NR, Gejji SP
228 - 233	Use of oxidation-state differences and molecular orbitals to interpret bonding in the series ONXYZ (X, Y, Z = H, F, Cl), HNNX3, HNNX2Y, and HNNXY2 (X, Y=H, F) and OCX3-, OCX2Y-, and OCXY2- (X, Y=H, F) Tyrrell J
234 - 240	Carbon chemical shift tensor components in quinolines and quinoline N-oxides Casabianca LB, Faller CM, de Dios AC
241 - 251	Two-photon excitation of substituted enediynes Kauffman JF, Turner JM, Alabugin IV, Breiner B, Kovalenko SV, Badaeva EA, Masunov A, Tretiak S
252 - 256	Intercluster reactivity of metalloaromatic and antiaromatic compounds and their applications in molecular electronics: A theoretical investigation Shetty S, Kar R, Kanhere DG, Pal S
257 - 263	Correlations and predictions of pK(a) values of fluorophenols and bromophenols using hydrogen-bonded complexes with ammonia Han J, Tao FM
264 - 272	Estimation of molecular properties by high-dimensional model representation Hayes MY, Li BQ, Rabitz H
273 - 280	Displacement of Cu(II) by Ag(I) in solvated metal sulfides. A DFT and AIM computational study Kramer JR, Werstiuk NH, Ni B
281 - 290	BAC-MP4 predictions of thermochemistry for gas-phase indium compounds in the In-H-C-O-Cl system Skulan AJ, Nielsen IMB, Melius CF, Allendorf MD
291 - 298	Efficient strategies for accurate calculations of electronic excitation and ionization energies: Theory and application to the dehydro-m-xylylene anion Slipchenko LV, Krylov AI
299 - 302	Comparative studies of hyperhomodesmotic reactions for the calculation of standard heats of formation of fullerenes Sun CH, Lu GQ, Cheng HM
303 - 309	Prediction of accurate anharmonic experimental vibrational frequencies for water clusters, (H2O)(n), n=2-5 Dunn ME, Evans TM, Kirschner KN, Shields GC
310 - 318	Singlet energy transfer in porphyrin-based donor-bridge-acceptor systems: Interaction between bridge length and bridge energy Pettersson K, Kyrychenko A, Ronnow E, Ljungdahl T, Martensson J, Albinsson B
319 - 326	Interplay between barrier width and height in electron tunneling: Photoinduced electron transfer in porphyrin-based donor-bridge-acceptor systems Pettersson K, Wiberg J, Ljungdahl T, Martensson J, Albinsson B