Volume 116; Issue 34

Journal of Physical Chemistry A

Volume 116; Issue 34

1

Elucidation of the Mechanistic Pathways of the Hydroxyl Radical Scavenging Reaction by Daidzein Using Hybrid QM/MM Dynamics

Chakraborty, Sandipan, Biswas, P. K.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.98 MB

english, 2012

2

Localized Emitting State and Energy Transfer Properties of Quadrupolar Chromophores and (Multi)Branched Derivatives

Yan, Linyin, Chen, Xudong, He, Qingguo, Wang, Yingying, Wang, Xuefei, Guo, Qianjin, Bai, Fenglian, Xia, Andong, Aumiler, Damir, Vdović, Silvije, Lin, ShengHien

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 524 KB

english, 2012

3

Application of Symmetry-Adapted Perturbation Theory to Small Ionic Systems

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 377 KB

english, 2012

4

Comments on “Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme”

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 133 KB

english, 2012

5

Reply to “Comment on ‘Accurate Thermochemistry of Hydrocarbon Radicals via an Extended Generalized Bond Separation Reaction Scheme’”

Wodrich, Matthew D., Gonthier, Jérôme F., Corminboeuf, Clémence, Wheeler, Steven E.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 607 KB

english, 2012

6

Decomposition of γ-Cyclotrimethylene Trinitramine (γ-RDX): Relevance for Shock Wave Initiation

Dreger, Zbigniew A., Gupta, Yogendra M.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.32 MB

english, 2012

7

Hydrogen Bonding in Pyridine N -Oxide/Acid Systems: Proton Transfer and Fine Details Revealed by FTIR, NMR, and X-ray Diffraction

Balevicius, Vytautas, Aidas, Kęstutis, Svoboda, Ingrid, Fuess, Hartmut

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 398 KB

english, 2012

8

Long Directional Interactions (LDIs) in Oligomeric Cofacial Silicon Phthalocyanines and Other Oligomeric and Polymeric Cofacial Phthalocyanines

Yang, Yang, Kennedy, Vance O., Updegraph, James B., Samas, Brian, Macikenas, Dainius, Chaloux, Brian, Miller, Jacob A., Van Goethem, Erika M., Kenney, Malcolm E.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.89 MB

english, 2012

9

Calculation of the 29 Si NMR Chemical Shifts of Aqueous Silicate Species

Butler, Keith T., Lewis, Dewi W.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.32 MB

english, 2012

10

State-Selected Unimolecular Decomposition of δ-Valerolactam + and δ-Valerolactam 2+ Cations: Theory and Experiment

Mahjoub, A., Hochlaf, M., Garcia, G. A., Nahon, L., Poisson, L.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.41 MB

english, 2012

11

Survey Of Long d 10 –d 10 Metallophilic Contacts in Four-Membered Rings of Ag(I) and Au(I) Supported by Carbene–Pyrazole Mixed Ligands

Maturana, Raul Guajardo, Vargas, Miguel Ponce, Muñoz-Castro, Alvaro

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.92 MB

english, 2012

12

Emission Switching of 4,6-Diphenylpyrimidones: Solvent and Solid State Effects

Adjaye-Mensah, Edward, Gonzalez, Walter G., Bussé, David R., Captain, Burjor, Miksovska, Jaroslava, Wilson, James N.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.62 MB

english, 2012

13

Correction to “Spectroscopic Study of the Ion–Radical H-Bond in H 4 O 2+”

Gardenier, George H., Johnson, Mark. A., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2012

File:

PDF, 117 KB

2012

14

Structural Changes of Conjugated Pt-Containing Polymetallaynes Exposed to Gamma Ray Radiation Doses

Fratoddi, Ilaria, Bronze-Uhle, Erika S., Batagin-Neto, Augusto, Fernandes, David M., Bodo, Enrico, Battocchio, Chiara, Venditti, Iole, Decker, Franco, Russo, Maria Vittoria, Polzonetti, Giovanni, Grae

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.69 MB

english, 2012

15

Reaction CH 3 + OH Studied over the 294–714 K Temperature and 1–100 bar Pressure Ranges

Sangwan, Manuvesh, Chesnokov, Evgeni N., Krasnoperov, Lev N.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 722 KB

english, 2012

16

Obtaining Enhanced Circular Dichroism in [4]Heterohelicenium Analogues

Elm, Jonas, Lykkebo, Jacob, Sørensen, Thomas J., Laursen, Bo W., Mikkelsen, Kurt V.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 391 KB

english, 2012

17

Quantum Dynamics of H 2+ in Intense Laser Fields on Time-Dependent Potential Energy Surfaces

Garg, Manish, Tiwari, Ashwani K., Mathur, Deepak

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.06 MB

english, 2012

18

Understanding the Photomagnetic Behavior in Copper Octacyanomolybdates

Bunău, O., Arrio, M.-A., Sainctavit, Ph., Paulatto, L., Calandra, M., Juhin, A., Marvaud, V., Cartier dit Moulin, C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 808 KB

english, 2012

19

Semiexperimental Equilibrium Structures for the Equatorial Conformers of N -Methylpiperidone and Tropinone by the Mixed Estimation Method

Demaison, Jean, Craig, Norman C., Cocinero, Emilio J., Grabow, Jens-Uwe, Lesarri, Alberto, Rudolph, Heinz Dieter

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 823 KB

english, 2012