Volume 110; Issue 12

Journal of Physical Chemistry A

Volume 110; Issue 12

1

Quantum Chemical Modeling of Reaction Mechanism for 2-Oxoglutarate Dependent Enzymes: Effect of Substitution of Iron by Nickel and Cobalt

Topol, Igor A., Nemukhin, Alexander V., Salnikow, Konstantin, Cachau, Raul E., Abashkin, Yuri G., Kasprzak, Kazimierz S., Burt, Stanley K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 215 KB

english, 2006

2

Laser Probes of Conformational Isomerization in Flexible Molecules and Complexes

Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 616 KB

english, 2006

3

Experimental Microkinetic Approach of the Photocatalytic Oxidation of Isopropyl Alcohol on TiO 2 . Part 1. Surface Elementary Steps Involving Gaseous and Adsorbed C 3 H x O Species

Arsac, F., Bianchi, D., Chovelon, J. M., Ferronato, C., Herrmann, J. M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

4

The Spin Mixing Process of a Radical Pair in Low Magnetic Field Observed by Transient Absorption Detected Nanosecond Pulsed Magnetic Field Effect

Miura, Tomoaki, Maeda, Kiminori, Arai, Tatsuo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 158 KB

english, 2006

5

The Semi-Ideal Solution Theory for Mixed Ionic Solutions at Solid−Liquid−Vapor Equilibrium

Hu, Yu-Feng, Fan, Shuan-Shi, Liang, De-Qing

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 157 KB

english, 2006

6

Experimental and Theoretical Study of Hyperconjugative Interaction Effects on NMR 1J CH Scalar Couplings

Contreras, Rubén H., Esteban, Ángel L., Díez, Ernesto, Della, Ernest W., Lochert, Ian J., dos Santos, Francisco P., Tormena, Cláudio F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

7

Hydrogen Bond Detection

Thar, Jens, Kirchner, Barbara

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 231 KB

english, 2006

8

Salt and Solvent Effects on the Kinetics of the Oxidation of the Excited State of the [Ru(bpy) 3 ] 2+ Complex by S 2 O 82-

Lopes-Costa, T., Lopez-Cornejo, P., Villa, I., Perez-Tejeda, P., Prado-Gotor, R., Sanchez, F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

9

Fluorobenzene−Nucleobase Interactions: Hydrogen Bonding or π-Stacking?

Leist, Roman, Frey, Jann A., Leutwyler, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 152 KB

english, 2006

10

Experimental Microkinetic Approach of the Photocatalytic Oxidation of Isopropyl Alcohol on TiO 2 . Part 2. From the Surface Elementary Steps to the Rates of Oxidation of the C 3 H x O Species

Arsac, F., Bianchi, D., Chovelon, J. M., Ferronato, C., Herrmann, J. M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

11

Infrared Spectra and Density Functional Calculations for M(OH) 2,3 and HOMO Molecules and M(OH) 2+ Cations (M = Y, La)

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 271 KB

english, 2006

12

Dipole-Bound Anions of β-Alanine: Canonical and Zwitterionic Conformers

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 128 KB

english, 2006

13

Performance of Multiplicity-Based Energy Correctors for Molecules Containing Second-Row Elements

Agapito, Luis A., Maffei, Martha G., Salazar, Pablo F., Seminario, Jorge M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 53 KB

english, 2006

14

Reply to “Comment on ‘Theoretical Investigation of the Formation Mechanism of Metallofullerene Y@C 82 '”

Gan, Li-Hua, Wang, Chun-Ru

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 8 KB

english, 2006

15

Comment on “Theoretical Investigation of the Formation Mechanism of Metallofullerene Y@C 82 ”

Strout, Douglas L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 27 KB

english, 2006

16

Second Hyperpolarizabilities (γ) of Bisimidazole and Bistriazole Benzenes: Diradical Character, Charged State, and Spin State Dependences

Nakano, Masayoshi, Kishi, Ryohei, Nakagawa, Nozomi, Ohta, Suguru, Takahashi, Hideaki, Furukawa, Shin-ichi, Kamada, Kenji, Ohta, Koji, Champagne, Benoît, Botek, Edith, Yamada, Satoru, Yamaguchi, Kizash

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 287 KB

english, 2006

17

Energy Flow and Fragmentation Dynamics of N,N -Dimethylisopropylamine

Gosselin, Jaimie L., Minitti, Michael P., Rudakov, Fedor M., Sølling, Theis I., Weber, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 106 KB

english, 2006

18

Hydrogen Bonding of the Nucleobase Mimic 2-Pyridone to Fluorobenzenes: An ab Initio Investigation

Frey, Jann A., Leist, Roman, Leutwyler, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 206 KB

english, 2006

19

Experimental and Computational Studies of Alkali-Metal Coinage-Metal Clusters

Lin, Ying-Chan, Sundholm, Dage, Jusélius, Jonas, Cui, Li-Feng, Li, Xi, Zhai, Hua-Jin, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 179 KB

english, 2006

20

Conformational Study of Monomeric 2,3-Butanediols by Matrix-Isolation Infrared Spectroscopy and DFT Calculations

Lopes Jesus, A. J., Rosado, Mário T. S., Reva, Igor, Fausto, Rui, Eusébio, M. Ermelinda, Redinha, J. S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 216 KB

english, 2006

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