Volume 115; Issue 15

Journal of Physical Chemistry A

Volume 115; Issue 15

1

Revised Mechanism of Boyland−Sims Oxidation

Marjanović, Budimir, Juranić, Ivan, Ćirić-Marjanović, Gordana

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.73 MB

english, 2011

2

New Insights into the Ultrafast Photophysics of Oxidized and Reduced FAD in Solution

Brazard, Johanna, Usman, Anwar, Lacombat, Fabien, Ley, Christian, Martin, Monique M., Plaza, Pascal

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.43 MB

english, 2011

3

Theoretical Study of New Ruthenium-Based Dyes for Dye-Sensitized Solar Cells

Monari, Antonio, Assfeld, Xavier, Beley, Marc, Gros, Philippe C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.46 MB

english, 2011

4

Kinetic Model of the Photocatalytic Effect of a Photosystem I Monolayer on a Planar Electrode Surface

Ciesielski, Peter N., Cliffel, David E., Jennings, G. Kane

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.10 MB

english, 2011

5

Effect of Anion Ligation on Electron Transfer of Double-Linked Zinc Porphyrin−Fullerene Dyad

Al-Subi, Ali H., Niemi, Marja, Tkachenko, Nikolai V., Lemmetyinen, Helge

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.15 MB

english, 2011

6

Densities and Apparent Molar Volumes of Atmospherically Important Electrolyte Solutions. 1. The Solutes H 2 SO 4 , HNO 3 , HCl, Na 2 SO 4 , NaNO 3 , NaCl, (NH 4 ) 2 SO 4 , NH 4 NO 3 , and NH 4 Cl from 0 to 50 °C, Including Extrapolations to Very Low Temperature and to t

Clegg, S. L., Wexler, A. S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 5.37 MB

english, 2011

7

On the Electronic Structures and Electron Affinities of the m -Benzoquinone (BQ) Diradical and the o -, p -BQ Molecules: A Synergetic Photoelectron Spectroscopic and Theoretical Study

Fu, Qiang, Yang, Jinlong, Wang, Xue-Bin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.63 MB

english, 2011

8

A Revisited Picture of the Mechanism of Glycerol Dehydration

Laino, Teodoro, Tuma, Christian, Curioni, Alessandro, Jochnowitz, Evan, Stolz, Steffen

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 862 KB

english, 2011

9

Continuous Symmetry of C 60 Fullerene and Its Derivatives

Sheka, E. F., Razbirin, B. S., Nelson, D. K.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.90 MB

english, 2011

10

Ion Imaging Study of NO 3 Radical Photodissociation Dynamics: Characterization of Multiple Reaction Pathways

Grubb, Michael P., Warter, Michelle L., Johnson, Kurt M., North, Simon W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.19 MB

english, 2011

11

Electronic Structure and Normal Vibrations of the 1-Ethyl-3-methylimidazolium Ethyl Sulfate Ion Pair

Dhumal, Nilesh R., Kim, Hyung J., Kiefer, Johannes

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.31 MB

english, 2011

12

Multichannel RRKM-TST and CVT Rate Constant Calculations for Reactions of CH 2 OH or CH 3 O with HO 2

Mousavipour, S. Hosein, Homayoon, Zahra

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.49 MB

english, 2011

13

Densities and Apparent Molar Volumes of Atmospherically Important Electrolyte Solutions. 2. The Systems H + −HSO 4− −SO 42− −H 2 O from 0 to 3 mol kg −1 as a Function of Temperature and H + −NH 4+ −HSO 4− −SO 42− −H 2 O from 0 to 6 mol kg −1 at 25 °C Using a

Clegg, S. L., Wexler, A. S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.30 MB

english, 2011

14

Viscosity Dependence of Intramolecular Excimer Formation with 1,5-Bis(1-pyrenylcarboxy)pentane in Alkane Solvents as a Function of Temperature

Maçanita, António L., Zachariasse, Klaas A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.56 MB

english, 2011

15

Systematic Computational Study on the Unimolecular Reactions of Alkylperoxy (RO 2 ), Hydroperoxyalkyl (QOOH), and Hydroperoxyalkylperoxy (O 2 QOOH) Radicals

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.16 MB

english, 2011

16

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes

Osuna, Sílvia, Swart, Marcel, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.10 MB

english, 2011

17

Photo-oxidation of Water by Molecular Oxygen: Isotope Exchange and Isotope Effects

Buchachenko, Anatoly L., Dubinina, Elena O.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

18

Site-Specific Rate Coefficients for Reaction of OH with Ethanol from 298 to 900 K

Carr, Scott A., Blitz, Mark A., Seakins, Paul W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.68 MB

english, 2011

19

Comment on “Rotational Barriers in Azobenzene and Azonaphthalene”

Meier, Robert J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 609 KB

english, 2011

20

Macroscopic Dynamics as Reporter of Mesoscopic Organization: The Belousov−Zhabotinsky Reaction in Aqueous Layers of DPPC Lamellar Phases

Biosa, Grazia, Ristori, Sandra, Spalla, Olivier, Rustici, Mauro, Hauser, Marcus J. B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

21

Quantum Master Equation Method Based on the Broken-Symmetry Time-Dependent Density Functional Theory: Application to Dynamic Polarizability of Open-Shell Molecular Systems

Kishi, Ryohei, Nakano, Masayoshi

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.73 MB

english, 2011

22

Microwave Spectra and Structures of 1,2-( ortho )- and 1,7-( meta )-Carborane, C 2 B 10 H 12

Samdal, Svein, Møllendal, Harald, Hnyk, Drahomir, Holub, Josef

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

23

Structural and pH Dependence of Excited State PCET Reactions Involving Reductive Quenching of the MLCT Excited State of [Ru II (bpy) 2 (bpz)] 2+ by Hydroquinones

Lebedeva, Natalia V., Schmidt, Robert D., Concepcion, Javier J., Brennaman, M. Kyle, Stanton, Ian N., Therien, Michael J., Meyer, Thomas J., Forbes, Malcolm D. E.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.49 MB

english, 2011

24

Thermal Decomposition of Ethanol. 4. Ab Initio Chemical Kinetics for Reactions of H Atoms with CH 3 CH 2 O and CH 3 CHOH Radicals

Xu, Z. F., Xu, Kun, Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.90 MB

english, 2011

25

Vacuum-Ultraviolet Photoionization and Mass Spectrometric Characterization of Lignin Monomers Coniferyl and Sinapyl Alcohols

Takahashi, Lynelle K., Zhou, Jia, Kostko, Oleg, Golan, Amir, Leone, Stephen R., Ahmed, Musahid

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.70 MB

english, 2011

26

Investigation of Uranyl Nitrate Ion Pairs Complexed with Amide Ligands Using Electrospray Ionization Ion Trap Mass Spectrometry and Density Functional Theory

Gresham, Garold L., Dinescu, Adriana, Benson, Michael T., Van Stipdonk, Michael J., Groenewold, Gary S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.88 MB

english, 2011

27

Ethyl Anomaly in the Nucleophilic Substitution at a Series of β-Methylated Alkyl RCH 2 Z and Carbonyl RCOZ Carbon Centers for R = Me, Et, i -Pr, t -Bu, and Z = LG.

Sung, Dae Dong, Lee, Ikchoon

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.41 MB

english, 2011

28

Shock Tube and Theoretical Studies on the Thermal Decomposition of Propane: Evidence for a Roaming Radical Channel

Sivaramakrishnan, R., Su, M.-C., Michael, J. V., Klippenstein, S. J., Harding, L. B., Ruscic, B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.90 MB

english, 2011

29

Anharmonicity of Weakly Bound M + −H 2 Complexes

De Silva, Nuwan, Njegic, Bosiljka, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.28 MB

english, 2011

30

Reply to “Comment on ‘Rotational Barriers in Azobenzene and Azonaphthalene’”

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 640 KB

english, 2011

31

O − + Acetaldehyde Reaction Products: Search for Singlet Formylmethylene, a Wolff Rearrangement Intermediate

Goebbert, Daniel J., Khuseynov, Dmitry, Sanov, Andrei

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.75 MB

english, 2011

32

X-ray Emission Spectroscopy of Nitrogen-Rich Compounds

Vila, Fernando D., Jach, Terrence, Elam, W. T., Rehr, John J., Denlinger, J. D.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.88 MB

english, 2011

33

Paracyclophanes as Model Compounds for Strongly Interacting π-Systems, Part 3: Influence of the Substitution Pattern on Photoabsorption Properties

Pfister, Johannes, Schon, Christof, Roth, Wolfgang, Kaiser, Conrad, Lambert, Christoph, Gruss, Katrin, Braunschweig, Holger, Fischer, Ingo, Fink, Reinhold F., Engels, Bernd

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.83 MB

english, 2011

34

Electronic Structures, Vibrational and Thermochemical Properties of Neutral and Charged Niobium Clusters Nb n , n = 7−12

Nhat, Pham Vu, Ngan, Vu Thi, Tai, Truong Ba, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 7.49 MB

english, 2011

35

Structure and IR Spectra of Microhydrated Cl 2 with an Excess Electron: Experiment versus Theory

Pathak, A. K., Mukherjee, T., Maity, D. K.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.81 MB

english, 2011

36

Application of the QSPR Approach to the Boiling Points of Azeotropes

Katritzky, Alan R., Stoyanova-Slavova, Iva B., Tämm, Kaido, Tamm, Tarmo, Karelson, Mati

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

37

Direct Ab Initio Dynamics Study of Radical C 4 H (X̃ 2 Σ + ) + CH 4 Reaction

Huo, Rui-Ping, Zhang, Xiang, Huang, Xu-Ri, Li, Ji-Lai, Sun, Chia-Chung

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.45 MB

english, 2011

38

o -Amino Conjugation Effect on the Photochemistry of trans -Aminostilbenes

Lin, Cheng-Kai, Prabhakar, Ch., Yang, Jye-Shane

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.62 MB

english, 2011

39

Mapping Molecular Conformations with Multiple-Mode Two-Dimensional Infrared Spectroscopy

Bian, Hongtao, Li, Jiebo, Wen, Xiewen, Sun, Zhigang, Song, Jian, Zhuang, Wei, Zheng, Junrong

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.01 MB

english, 2011