Volume 109; Issue 15

Journal of Physical Chemistry A

Volume 109; Issue 15

1

Atomic and Molecular Properties of Elements 112, 114, and 118

Nash, Clinton S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 104 KB

english, 2005

2

Substitution and Solvent Effects on the Photophysical Properties of Several Series of 10-Alkylated Phenothiazine Derivatives

García, Carmelo, Oyola, Rolando, Piñero, Luis E., Arce, Rafael, Silva, Jenny, Sánchez, Vicente

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 282 KB

english, 2005

3

Substituent Effects in the Migration Step of the Baeyer−Villiger Rearrangement. A Theoretical Study

Reyes, Lino, Castro, Miguel, Cruz, Julián, Rubio, Manuel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 266 KB

english, 2005

4

The Conversion of Methane to Methanol: A Reaction Catalyzed by I + or I 2+ ?

Davico, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 91 KB

english, 2005

5

Experimental and Modeling Approach to Decolorization of Azo Dyes by Ultrasound: Degradation of the Hydrazone Tautomer

Özen, Alimet Sema, Aviyente, Viktorya, Tezcanli-Güyer, Gökçe, Ince, Nilsun H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 692 KB

english, 2005

6

Temperature-Dependent Far-Infrared Spectra of Single Crystals of High Explosives Using Terahertz Time-Domain Spectroscopy

Barber, Jeffrey, Hooks, Daniel E., Funk, David J., Averitt, Richard D., Taylor, Antoinette J., Babikov, Dmitri

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 159 KB

english, 2005

7

Vibrational Spectroscopy of Ni + (benzene) n Complexes in the Gas Phase

Jaeger, T. D., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 136 KB

english, 2005

8

Electronic Ground States of Iron Porphyrin and of the First Species in the Catalytic Reaction Cycle of Cytochrome P450s

Groenhof, André R., Swart, Marcel, Ehlers, Andreas W., Lammertsma, Koop

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 226 KB

english, 2005

9

Conformational Effects on Optical Rotation. 2-Substituted Butanes

Wiberg, Kenneth B., Wang, Yi-gui, Vaccaro, Patrick H., Cheeseman, James R., Luderer, Matthew R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 190 KB

english, 2005

10

Electron-Transfer Oxidation Properties of DNA Bases and DNA Oligomers

Fukuzumi, Shunichi, Miyao, Hiroshi, Ohkubo, Kei, Suenobu, Tomoyoshi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 178 KB

english, 2005

11

Activation/Driving Force Relationships for Cyclopropylcarbinyl → Homoallyl-Type Rearrangements of Radical Anions

Chahma, M'hamed, Li, Xiangzhong, Phillips, J. Paige, Schwartz, Phillip, Brammer, Larry E., Wang, Yonghui, Tanko, James M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 214 KB

english, 2005

12

Assessment of Recently Developed Multicoefficient Strategies for the Treatment of π-Conjugated Molecules

Sancho-García, J. C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

13

Support Vector Machine and the Heuristic Method to Predict the Solubility of Hydrocarbons in Electrolyte

Ma, Weiping, Zhang, Xiaoyun, Luan, Feng, Zhang, Haixia, Zhang, Ruisheng, Liu, Mancang, Hu, Zhide, Fan, B. T.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 89 KB

english, 2005

14

Symmetry Analysis of the Vibronic States in the Upper Conical Potential (2 3 A‘) of Triplet

Viegas, Luis P., Alijah, Alexander, Varandas, António J. C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 73 KB

english, 2005

15

Simulation of Liquid Water Using Semiempirical Hamiltonians and the Divide and Conquer Approach

Monard, G., Bernal-Uruchurtu, M. I., van der Vaart, A., Merz, K. M., Ruiz-López, M. F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

16

Time-Resolved Resonance Raman and Density Functional Theory Study of Hydrogen-Bonding Effects on the Triplet State of p -Methoxyacetophenone

Chan, Wing Sum, Ma, Chensheng, Kwok, Wai Ming, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 331 KB

english, 2005

17

Density Functional Study of the Reaction of Carbon Surface Oxides: The Behavior of Ketones

Sendt, Karina, Haynes, Brian S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 397 KB

english, 2005

18

Measuring the Change in the Intermolecular Raman Spectrum during Dipolar Solvation

Underwood, David F., Blank, David A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 250 KB

english, 2005

19

N -State Adiabatic-to-Diabatic Transformation Angle: Theory and Application

Vértesi, T., Bene, E., Vibók, Á., Halász, G. J., Baer, M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

20

NMR-Paramagnetic Relaxation Due to the High-Spin d 3 Electron Configuration: Cr(III)−TSPP

Schaefle, Nathaniel, Sharp, Robert

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 273 KB

english, 2005

21

Halogens in Competition: Electronic Structure of Mixed Dihalobenzenes

Novak, Igor, Kovač, Branka

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 151 KB

english, 2005

22

FTIR Study of CO 2 and H 2 O/CO 2 Nanoparticles and Their Temporal Evolution at 80 K

Taraschewski, M., Cammenga, H. K., Tuckermann, R., Bauerecker, S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 398 KB

english, 2005

23

Chiroptical Properties of 2-Chloropropionitrile

Wiberg, Kenneth B., Wang, Yi-gui, Wilson, Shaun M., Vaccaro, Patrick H., Cheeseman, James R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 120 KB

english, 2005

24

Infrared, Raman, and Inelastic Neutron Scattering Spectra of Dodecahedrane: an I h Molecule in T h Site Symmetry

Hudson, Bruce S., Allis, Damian G., Parker, Stewart F., Ramirez-Cuesta, Anibal J., Herman, Henryk, Prinzbach, Horst

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 326 KB

english, 2005

25

Internal Rotational Motion of the Chloromethyl Group of the Jet-Cooled Benzyl Chloride Molecule

Matsumoto, Ryu, Suzuki, Tadashi, Ichimura, Teijiro

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 224 KB

english, 2005

26

NMR Paramagnetic Relaxation of the Spin 2 Complex Mn III TSPP: A Unique Mechanism

Schaefle, Nathaniel, Sharp, Robert

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 141 KB

english, 2005

27

Oxidation of Phenol in Aqueous Acid: Characterization and Reactions of Radical Cations vis-à-vis the Phenoxyl Radical

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 203 KB

english, 2005

28

Time-Dependent Reactive Scattering for the System H - + D 2 ↔ HD + D - and Comparison with H - + H 2 ↔ H 2 + H -

Morari, Cristian, Jaquet, Ralph

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 505 KB

english, 2005

29

Reactions of Germanium Atoms and Small Clusters with CO: Experimental and Theoretical Characterization of Ge n CO ( n = 1−5) and Ge 2 (CO) 2 in Solid Argon

Zhou, Mingfei, Jiang, Ling, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 109 KB

english, 2005

30

High-Temperature Measurements of the Reactions of OH with Toluene and Acetone

Vasudevan, Venkatesh, Davidson, David F., Hanson, Ronald K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 583 KB

english, 2005

31

Ab Initio Study of the Cyclooctatetraenyl Radical

Moreno-Armenta, Maria G., Cooksy, Andrew L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 373 KB

english, 2005

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