Volume 110; Issue 10

Journal of Physical Chemistry A

Volume 110; Issue 10

1

Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Properties, and Pyrolysis Mechanisms of Spiro Nitramines

Qiu, Ling, Xiao, Heming, Gong, Xuedong, Ju, Xuehai, Zhu, Weihua

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

2

Pathways for Photoinduced Charge Separation and Recombination at Donor−Acceptor Heterojunctions: The Case of Oligophenylenevinylene−Perylene Bisimide Complexes

Burquel, A., Lemaur, V., Beljonne, D., Lazzaroni, R., Cornil, J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 421 KB

english, 2006

3

Photoinduced Decarboxylative Benzylation of Phthalimide Triplets with Phenyl Acetates: a Mechanistic Study

Warzecha, Klaus-Dieter, Görner, Helmut, Griesbeck, Axel G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 292 KB

english, 2006

4

Structure−Activity Relationship of Cyclic Nitroxides as SOD Mimics and Scavengers of Nitrogen Dioxide and Carbonate Radicals

Goldstein, Sara, Samuni, Amram, Hideg, Kalman, Merenyi, Gabor

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 124 KB

english, 2006

5

Solute Dependence of Mobility of Solvent Molecules in Solvophobic Solute Solutions: Dielectric Relaxation of Nonpolar Solute/Alcohol Mixtures

Nagao, A., Yamaguchi, T., Matsuoka, T., Koda, S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 99 KB

english, 2006

6

Uptake of SO 2 on HOBr−Ice Surfaces

Jin, Ronghua, Chu, Liang T.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 100 KB

english, 2006

7

Effect of Aza Substitution on the Photophysical and Electrochemical Properties of Porphycenes: Characterization of the Near-IR-Absorbing Photosensitizers 2,7,12,17-Tetrakis( p -substituted phenyl)-3,6,13,16-tetraazaporphycenes

Rubio, Noemí, Sánchez-García, David, Jiménez-Banzo, Ana, Rey, Óscar, Borrell, José I., Teixidó, Jordi, Nonell, Santi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 383 KB

english, 2006

8

Hydrogen Bonding without Borders: An Atoms-in-Molecules Perspective

Parthasarathi, R., Subramanian, V., Sathyamurthy, N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 53 KB

english, 2006

9

Transfer of Parahydrogen-Induced Hyperpolarization to 19 F

Kuhn, Lars T., Bommerich, Ute, Bargon, Joachim

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 70 KB

english, 2006

10

Measurement and Estimation of Rate Constants for the Reactions of Hydroxyl Radical with Several Alkanes and Cycloalkanes

Wilson,, Edmond W., Hamilton, Wesley A., Kennington, Hillary R., Evans, Bill, Scott, Nathan W., DeMore, William B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 442 KB

english, 2006

11

Identification and Chemistry of C 4 H 3 and C 4 H 5 Isomers in Fuel-Rich Flames

Hansen, Nils, Klippenstein, Stephen J., Taatjes, Craig A., Miller, James A., Wang, Juan, Cool, Terrill A., Yang, Bin, Yang, Rui, Wei, Lixia, Huang, Chaoqun, Wang, Jing, Qi, Fei, Law, Matthew E., Westm

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 258 KB

english, 2006

12

Theoretical Study of Free-Radical-Mediated 5- exo -Trig Cyclizations of Chiral 3-Substituted Hepta-1,6-dienes

d'Antuono, Philippe, Fritsch, Alain, Ducasse, Laurent, Castet, Frédéric, James, Philippe, Landais, Yannick

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 352 KB

english, 2006

13

Double-Channel Contact Recombination of Radical Pairs Subjected to Spin Conversion via the Δ g Mechanism

Gladkikh, V. S., Burshtein, A. I.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 274 KB

english, 2006

14

Structural and Electronic Properties of Neutral and Ionic Ga n O n Clusters with n = 4−7

Deshpande, Mrinalini, Kanhere, D. G., Pandey, Ravindra

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 323 KB

english, 2006

15

An Intricate Molecule: Aluminum Triiodide. Molecular Structure of AlI 3 and Al 2 I 6 from Electron Diffraction and Computation

Hargittai, Magdolna, Réffy, Balázs, Kolonits, Mária

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 131 KB

english, 2006

16

Kinetic Study of the ClOO + NO Reaction Using Cavity Ring-Down Spectroscopy

Enami, Shinichi, Hoshino, Yosuke, Ito, Yuki, Hashimoto, Satoshi, Kawasaki, Masahiro, Wallington, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

17

Thermodynamic Functions of Conformational Changes. 2. Conformational Entropy as a Measure of Information Accumulation

Viskolcz, Bela, Fejer, Szilard N., Csizmadia, Imre G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 192 KB

english, 2006

18

Mixed Frequency/Time Domain Optical Analogues of Heteronuclear Multidimensional NMR

Pakoulev, Andrei V., Rickard, Mark A., Meyer, Kent A., Kornau, Kathryn, Mathew, Nathan A., Thompson, David E., Wright, John C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 267 KB

english, 2006

19

Photoinduced Oligomerization of Aqueous Pyruvic Acid

Guzmán, M. I., Colussi, A. J., Hoffmann, M. R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 124 KB

english, 2006

20

Calculating Slow-Motional Electron Paramagnetic Resonance Spectra from Molecular Dynamics Using a Diffusion Operator Approach

Budil, David E., Sale, Kenneth L., Khairy, Khaled A., Fajer, Peter G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 514 KB

english, 2006

21

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO 2

Chen, Xian-Yang, Zhao, Yi-Xin, Wang, Shu-Guang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 347 KB

english, 2006

22

Dications of Bis-triarylamino-[2.2]paracyclophanes: Evaluation of Excited State Couplings by GMH Analysis

Amthor, Stephan, Lambert, Christoph

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 234 KB

english, 2006

23

Ion Mobility Spectrometric Investigation of Aromatic Cations in the Gas Phase

Beitz, Toralf, Laudien, Robert, Löhmannsröben, Hans-Gerd, Kallies, Bernd

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 315 KB

english, 2006

24

Kinetic and Product Yield Study of the Heterogeneous Gas−Surface Reaction of Anthracene and Ozone

Kwamena, Nana-Owusua A., Earp, Michael E., Young, Cora J., Abbatt, Jonathan P. D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 126 KB

english, 2006

25

Theoretical Study on “Multilayer” Nitrogen Cages

Zhou, Hongwei, Wong, Ning-Bew, Zhou, Ge, Tian, Anmin

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 491 KB

english, 2006

26

Dynamics of 4-Benzylamino-7-nitrobenzofurazan in the 1-Propanol/Water Binary Solvent System. Evidence for Composition-Dependent Solvent Organization

Stevenson, Sarah A., Blanchard, G. J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 83 KB

english, 2006

27

Kinetics of OH Radical Reaction with Anthracene and Anthracene- d 10

Ananthula, Rajeshwar, Yamada, Takahiro, Taylor, Philip H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 180 KB

english, 2006

28

Reaction of Oleic Acid Particles with NO 3 Radicals: Products, Mechanism, and Implications for Radical-Initiated Organic Aerosol Oxidation

Docherty, Kenneth S., Ziemann, Paul J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 247 KB

english, 2006

29

Multicenter Bonding in Carbocations with Tetracoordinate Protons

Ponec, Robert, Bultinck, Patrick, Gutta, Pradeep, Tantillo, Dean J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 167 KB

english, 2006

30

Polar Solvation and Solvation Dynamics in Supercritical CHF 3 : Results from Experiment and Simulation

Kometani, Noritsugu, Arzhantsev, Sergei, Maroncelli, Mark

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 187 KB

english, 2006

31

Shock Tube Pyrolysis of 1,2,4,5-Hexatetraene

Miller, Cheryl H., Tang, Weiyong, Tranter, Robert S., Brezinsky, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 262 KB

english, 2006

32

Acid−Base Equilibria in 5,10,15,20-Tetrakis(4-sulfonatophenyl)chlorin: Role of Conformational Flexibility

Kruk, Mikalai M., Braslavsky, Silvia E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 215 KB

english, 2006

33

Interactive Propagation of Photosensitive Chemical Waves on Two Circular Routes

Nakata, Satoshi, Morishima, Sayaka, Kitahata, Hiroyuki

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 256 KB

english, 2006

34

Inelastic Neutron Scattering Spectrum of Cs 2 [B 12 H 12 ]: Reproduction of Its Solid-State Vibrational Spectrum by Periodic DFT

Allis, Damian G., Hudson, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 349 KB

english, 2006

35

UV Photodissociation Spectroscopy of Oxidized Undecylenic Acid Films

Gomez, Anthony L., Park, Jiho, Walser, Maggie L., Lin, Ao, Nizkorodov, Sergey A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 199 KB

english, 2006

36

Structural and Vibrational Characterization of Tetracyanoethylene−Hexamethylbenzene as a Function of Pressure

Ciezak, Jennifer A., Leão, Juscelino B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 896 KB

english, 2006

37

Exploration of the Potential Energy Surfaces, Prediction of Atmospheric Concentrations, and Prediction of Vibrational Spectra for the HO 2 ···(H 2 O) n ( n = 1−2) Hydrogen Bonded Complexes

Alongi, Kristin S., Dibble, Theodore S., Shields, George C., Kirschner, Karl N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 153 KB

english, 2006

38

A Theoretical Investigation on the Wurster's Crown Analogue of 18-Crown-6

Sargent, Andrew L., Mosley, Brian J., Sibert, John W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 564 KB

english, 2006

39

Spectroscopic Investigation of Al 2 N and Its Anion via Negative Ion Photoelectron Spectroscopy

Meloni, Giovanni, Sheehan, Sean M., Parsons, Bradley F., Neumark, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

40

Influence of Temperature and Pressure on Shape and Shift of Impurity Optical Bands in Polymer Glasses

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 387 KB

english, 2006

41

Structure and Dipole Moments of the Two Distinct Solvated Forms of p -Nitroaniline in Acetonitrile/CCl 4 As Studied by Infrared Electroabsorption Spectroscopy

Shigeto, Shinsuke, Hiramatsu, Hirotsugu, Hamaguchi, Hiro-o

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 148 KB

english, 2006

42

Solvent Effect on the Excited-State Dynamics of Analogues of the Photoactive Yellow Protein Chromophore

Espagne, Agathe, Changenet-Barret, Pascale, Plaza, Pascal, Martin, Monique M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 207 KB

english, 2006

43

Structural Control of the Electronic Properties of Photodynamic Azobenzene-Derivatized π-Conjugated Oligothiophenes

Jousselme, Bruno, Blanchard, Philippe, Allain, Magali, Levillain, Eric, Dias, Marylène, Roncali, Jean

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 330 KB

english, 2006

44

An ab Initio Study on the Allene−Isocyanic Acid and Ketene−Vinylimine [2 + 2] Cycloaddition Reaction Paths

Rode, Joanna E., Dobrowolski, Jan Cz.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 751 KB

english, 2006

45

Effect of Vibrational Excitation on the Collisional Removal of Free Radicals by Atoms: OH( v =1) + N

Khachatrian, Ani, Dagdigian, Paul J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 79 KB

english, 2006

46

Time-Dependent Density Functional Theory Studies of the Photoswitching of the Two-Photon Absorption Spectra in Stilbene, Metacyclophenadiene, and Diarylethene Chromophores

Clark, Aurora E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 312 KB

english, 2006

47

Investigation of the Primary Photodynamics of the Aqueous Formate Anion

Petersen, Christian, Thøgersen, Jan, Jensen, Svend Knak, Keiding, Søren Rud

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 80 KB

english, 2006

48

Theoretical Study of Stratospheric Relevant Anions: Nitrate−Nitric Acid Complexes

Gálvez, O., Gómez, P. C., Pacios, Luis F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 171 KB

english, 2006

49

Kinetics of NO and NO 2 Evolution from Illuminated Frozen Nitrate Solutions

Boxe, C. S., Colussi, A. J., Hoffmann, M. R., Perez, I. M., Murphy, J. G., Cohen, R. C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 127 KB

english, 2006

50

Gas-Phase Reactivity of the Ti 8 C 12+ Met-car with Triatomic Sulfur-Containing Molecules: CS 2 , SCO, and SO 2

Lightstone, James M., Patterson, Melissa J., Liu, Ping, White, Michael G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 323 KB

english, 2006

51

Computational Study of Matrix−Peptide Interactions in MALDI Mass Spectrometry: Interactions of 2,5- and 3,5-Dihydroxybenzoic Acid with the Tripeptide Valine−Proline−Leucine

Yassin, Faten H., Marynick, Dennis S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 433 KB

english, 2006

52

Effect of Water Density on Methanol Oxidation Kinetics in Supercritical Water

Henrikson, Jeffrey T., Grice, Corey R., Savage, Phillip E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 70 KB

english, 2006

53

Twisting Dynamics in the Excited Singlet State of Michler's Ketone

Mondal, Jahur A., Ghosh, Hirendra N., Ghanty, Tapan K., Mukherjee, T., Palit, Dipak K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 486 KB

english, 2006

54

Photophysics of trans -4-(Dimethylamino)-4‘-cyanostilbene and Its Use as a Solvation Probe

Arzhantsev, Sergei, Zachariasse, Klaas A., Maroncelli, Mark

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 391 KB

english, 2006

55

Molecular Orbital Studies of Gas-Phase Interactions between Complex Molecules

Gaudreault, Roger, Whitehead, M. A., van de Ven, Theo G. M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 795 KB

english, 2006

56

Migration-Driven Instability in the Chlorite−Tetrathionate Reaction

Virányi, Zsanett, Horváth, Dezsó, Tóth, Ágota

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 115 KB

english, 2006

57

Theoretical Investigation of Product Channels in the CH 3 O 2 + Br Reaction

Francisco, Joseph S., Crowley, John N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 212 KB

english, 2006

58

Favorable Pendant-Amino Metal Chelation in VX Nerve Agent Model Systems

Bandyopadhyay, Indrajit, Kim, Min Jeong, Lee, Yoon Sup, Churchill, David G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 293 KB

english, 2006

59

Binding Energies of Water to Doubly Hydrated Cationized Glutamine and Structural Analogues in the Gas Phase

Lemoff, Andrew S., Wu, Chih-Che, Bush, Matthew F., Williams, Evan R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 203 KB

english, 2006

60

Applicability of the Hindered Rotor Scheme to the Puckering Mode in Four-Membered Rings

Vansteenkiste, Peter, Van Speybroeck, Veronique, Verniest, Guido, De Kimpe, Norbert, Waroquier, Michel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 293 KB

english, 2006

61

Effects of Extension or Prevention of π-Conjugation on Photoinduced Electron Transfer Processes of Ferrocene−Oligothiophene−Fullerene Triads

Nakamura, Takumi, Kanato, Hiroki, Araki, Yasuyuki, Ito, Osamu, Takimiya, Kazuo, Otsubo, Tetsuo, Aso, Yoshio

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 215 KB

english, 2006