Volume 116; Issue 43

Journal of Physical Chemistry A

Volume 116; Issue 43

1

Quantum Chemical Investigation of Attractive Non-Covalent Interactions between Halomethanes and Rare Gases

McAllister, Linda J., Bruce, Duncan W., Karadakov, Peter B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 543 KB

english, 2012

2

Correlation between Hydrogen Bonding Association Constants in Solution with Quantum Chemistry Indexes: The Case of Successive Association between Reduced Species of Quinones and Methanol

Galano, Annia, Gómez, Martín, González, Felipe J., González, Ignacio

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.89 MB

english, 2012

3

Molecular Model of the Ring-Opening and Ring-Closure Reaction of a Fluorinated Indolylfulgide

Nenov, Artur, Schreier, Wolfgang J., Koller, Florian O., Braun, Markus, de Vivie-Riedle, Regina, Zinth, Wolfgang, Pugliesi, Igor

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.05 MB

english, 2012

4

Role of Hyperconjugation in the 1,2-Shift Reactivity of Bicyclo[2.1.0]pentane and Cyclopropane Radical Cations: A Computational Study

Blancafort, Lluís, Williams, Ffrancon

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 580 KB

english, 2012

5

Electronic Structure and Spectra of the RbAr van der Waals System Including Spin–Orbit Interaction

Dhiflaoui, J., Berriche, H., Herbane, M., AlSehimi, A. G., Heaven, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.87 MB

english, 2012

6

The Effect of Side-Chain Length on the Solid-State Structure and Optoelectronic Properties of Fluorene- alt -Benzothiadiazole Based Conjugated Polymers—A DFT Study

Eslamibidgoli, Mohammad J., Lagowski, Jolanta B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.99 MB

english, 2012

7

Modulation of the Second-Order Nonlinear Optical Properties of the Two-Dimensional Pincer Ru(II) Complexes: Substituent Effect and Proton Abstraction Switch

Wang, Cun-Huan, Ma, Na−Na, Sun, Xiu-Xin, Sun, Shi-Ling, Qiu, Yong-Qing, Liu, Peng-Jun

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.01 MB

english, 2012

8

Optical Properties of Gallium Oxide Clusters from First-Principles Calculations

Rahane, Amol B., Deshpande, Mrinalini D., Chakraborty, Sudip

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.83 MB

english, 2012

9

Tunneling Lifetime of the ttc /VIp Conformer of Glycine in Low-Temperature Matrices

Bazsó, Gábor, Magyarfalvi, Gábor, Tarczay, György

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.24 MB

english, 2012

10

Molecular Dynamics Simulations to Examine Structure, Energetics, and Evaporation/Condensation Dynamics in Small Charged Clusters of Water or Methanol Containing a Single Monatomic Ion

Daub, Christopher D., Cann, Natalie M.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.30 MB

english, 2012

11

Electronic Excitation to Singlet States of 1,3-C 4 F 6 , c-C 4 F 6 and 2-C 4 F 6 by Electron Impact - Electron Energy-Loss Spectroscopy and ab Initio Calculations

Limão-Vieira, P., Anzai, K., Kato, H., Hoshino, M., da Silva, F. Ferreira, Duflot, D., Mogi, D., Tanioka, T., Tanaka, H.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.11 MB

english, 2012

12

Theoretical Study on Water-Mediated Excited-State Multiple Proton Transfer in 7-Azaindole: Significance of Hydrogen Bond Rearrangement

Yu, Xue-fang, Yamazaki, Shohei, Taketsugu, Tetsuya

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.91 MB

english, 2012

13

Shielding and Indirect Spin–Spin Coupling Tensors in the Presence of a Heavy Atom: An Experimental and Theoretical Study of Bis(phenylethynyl)mercury

Gryff-Keller, Adam, Kraska-Dziadecka, Anna, Molchanov, Sergey, Wodyński, Artur

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 401 KB

english, 2012

14

Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

Xu, Xuefei, Yu, Tao, Papajak, Ewa, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.06 MB

english, 2012

15

Fifth Stereoactive Orbital on Silicon: Relaxation of the Lowest Singlet Excited State of Octamethyltrisilane

MacLeod, Matthew K., Kobr, Lukáš, Michl, Josef

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.33 MB

english, 2012

16

Optical Spectra and Energy Levels Analysis of the 4f N Ions Doped into Ba 2 YCl 7

Karbowiak, M., Cichos, J., Rudowicz, C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.90 MB

english, 2012

17

Photophysics of Diphenylacetylene: Light from the “Dark State”

Saltiel, Jack, Kumar, V. K. Ratheesh

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.30 MB

english, 2012

18

Predicting the Localized/Delocalized Character of Mixed-Valence Diquinone Radical Anions. Toward the Right Answer for the Right Reason

Renz, Manuel, Kaupp, Martin

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.54 MB

english, 2012

19

Combined Crossed Beam and Theoretical Studies of the N( 2 D) + C 2 H 4 Reaction and Implications for Atmospheric Models of Titan

Balucani, Nadia, Skouteris, Dimitrios, Leonori, Francesca, Petrucci, Raffaele, Hamberg, Mathias, Geppert, Wolf D., Casavecchia, Piergiorgio, Rosi, Marzio

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.85 MB

english, 2012

20

Issue Publication Information

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 138 KB

english, 2012

21

Issue Editorial Masthead

Journal:

Journal of Physical Chemistry A

Year:

2012

File:

PDF, 107 KB

2012