Volume 113; Issue 39

Journal of Physical Chemistry A

Volume 113; Issue 39

1

Modeling TNT Ignition

Hobbs, Michael L., Kaneshige, Michael J., Gilbert, Don W., Marley, Stephen K., Todd, Steven N.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.03 MB

english, 2009

2

Structural and Vibrational Study of [Mo 7 O 24 ] 6− and [W 7 O 24 ] 6−

Courcot, Blandine, Bridgeman, Adam J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 279 KB

english, 2009

3

Analysis of Rotational and Vibrational−Rotational Spectra of HF Based on the Non-Born−Oppenheimer Effective Hamiltonian

Uehara, Hiromichi, Horiai, Koui, Noguchi, Takenori

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 192 KB

english, 2009

4

Performance of Quasi-Degenerate Scaled Opposite Spin Perturbation Corrections to Single Excitation Configuration Interaction for Excited State Structures and Excitation Energies with Application to the Stokes Shift of 9-Methyl-9,10-dihydro-9-silaphenanthrene

Rhee, Young Min, Casanova, David, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 341 KB

english, 2009

5

Accurately Reproducing Ab Initio Electrostatic Potentials with Multipoles and Fragmentation

Le, Hai-Anh, Lee, Adrian M., Bettens, Ryan P. A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.98 MB

english, 2009

6

Kinetics of the Gas-Phase Reaction of OH with Chlorobenzene

Bryukov, Mikhail G., Knyazev, Vadim D., Gehling, William M., Dellinger, Barry

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 228 KB

english, 2009

7

Ab Initio Calculations on the Formation and Rearrangement of Spiropentane

Carpenter, Barry K., Pittner, Jiri, Veis, Libor

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 285 KB

english, 2009

8

Water Interaction with Laboratory-Simulated Fossil Fuel Combustion Particles

Popovicheva, O. B., Kireeva, E. D., Shonija, N. K., Khokhlova, T. D.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 291 KB

english, 2009

9

Theoretical Investigation on Triagonal Symmetry Copper Trimers: Magneto-Structural Correlation and Spin Frustration

Wang, Li-Li, Sun, You-Min, Yu, Zhang-Yu, Qi, Zhong-Nan, Liu, Cheng-Bu

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.94 MB

english, 2009

10

Mechanism of Enhanced Electrochemical Oxidation of 2,4-dichlorophenoxyacetic Acid with in situ Microwave Activated Boron-doped Diamond and Platinum Anodes

Gao, Junxia, Zhao, Guohua, Liu, Meichuan, Li, Dongming

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.36 MB

english, 2009

11

The Low-Energy Unimolecular Reaction Rate Constants for the Gas Phase, Ni + -Mediated Dissociation of the C−C σ Bond in Acetone

Castleberry, Vanessa A., Dee, S. Jason, Villarroel, Otsmar J., Laboren, Ivanna E., Frey, Sarah E., Bellert, Darrin J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.64 MB

english, 2009

12

Photodissociation Dynamics of Thiophenol- d 1 : The Nature of Excited Electronic States along the S−D Bond Dissociation Coordinate

Lim, Jeong Sik, Choi, Heechol, Lim, Ivan S., Park, Seong Byung, Lee, Yoon Sup, Kim, Sang Kyu

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.81 MB

english, 2009

13

Primary Formation Dynamics of Peroxynitrite Following Photolysis of Nitrate

Thøgersen, Jan, Gadegaard, Ane, Nielsen, Jakob, Jensen, Svend Knak, Petersen, Christian, Keiding, Søren R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 906 KB

english, 2009

14

Radical−Molecule Reaction C( 3 P) + C 3 H 6 : Mechanistic Study

Li, Yan, Liu, Hui-ling, Huang, Xu-ri, Sun, Yan-bo, Li, Zhuo, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.20 MB

english, 2009

15

Excited-State-Proton-Transfer-Triggered Fluorescence Resonance Energy Transfer: from 2-Naphthylamine to Phenosafranin

Ghosh, Debanjana, Bose, Debosreeta, Sarkar, Deboleena, Chattopadhyay, Nitin

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.02 MB

english, 2009

16

Intermolecular Proton Transfer in Microhydrated Guanine−Cytosine Base Pairs: a New Mechanism for Spontaneous Mutation in DNA

Cerón-Carrasco, J. P., Requena, A., Zúñiga, J., Michaux, C., Perpète, E. A., Jacquemin, D.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.86 MB

english, 2009

17

Reactions of 1-Naphthyl Radicals with Acetylene. Single-Pulse Shock Tube Experiments and Quantum Chemical Calculations. Differences and Similarities in the Reaction with Ethylene

Lifshitz, Assa, Tamburu, Carmen, Dubnikova, Faina

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 941 KB

english, 2009

18

A Benchmark Study of Different Methods for Calculating One- And Two-Dimensional Optical Spectra

McRobbie, Porscha L., Geva, Eitan

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.51 MB

english, 2009

19

Comment on “A New Proposal for the Ground State of the FeO − Cluster in the Gas Phase and for the Assignment of Its Photoelectron Spectra”

Neumark, Daniel M., Lineberger, W. Carl

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 33 KB

english, 2009

20

Experimental and Theoretical Studies of the Kinetics of the OH + Hydroxyacetone Reaction As a Function of Temperature

Baasandorj, Munkhbayar, Griffith, Stephen, Dusanter, Sebastien, Stevens, Philip S.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 818 KB

english, 2009

21

Optical Absorptivity versus Molecular Composition of Model Organic Aerosol Matter

Rincón, Angela G., Guzmán, Marcelo I., Hoffmann, M. R., Colussi, A. J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.10 MB

english, 2009

22

Oscillation in Penetration Distance in a Train of Chemical Pulses Propagating in an Optically Constrained Narrowing Channel

Kitahata, Hiroyuki, Fujio, Kenji, Gorecki, Jerzy, Nakata, Satoshi, Igarashi, Yasuhiro, Gorecka, Agnieszka, Yoshikawa, Kenichi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.92 MB

english, 2009

23

Electron Delocalization and Charge Transfer in Polypeptide Chains

Wang, Ye-Fei, Yu, Zhang-Yu, Wu, Jian, Liu, Cheng-Bu

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.07 MB

english, 2009