Volume 117; Issue 3

Journal of Physical Chemistry A

Volume 117; Issue 3

1

Anharmonic Motion in Experimental Charge Density Investigations

Herbst-Irmer, Regine, Henn, Julian, Holstein, Julian J., Hübschle, Christian B., Dittrich, Birger, Stern, Daniel, Kratzert, Daniel, Stalke, Dietmar

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.18 MB

english, 2013

2

Hydration and Proton Transfer in Highly Sulfonated Poly(phenylene sulfone) Ionomers: An Ab Initio Study

Wang, Chen, Paddison, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 5.55 MB

english, 2013

3

On the Azo/Hydrazo Equilibrium in Sudan I Azo Dye Derivatives

Ferreira, Gilson R., Garcia, Humberto Costa, Couri, Mara Rubia C., Dos Santos, Hélio F., de Oliveira, Luiz Fernando C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.98 MB

english, 2013

4

Spectral Marker for C α Damage in Beta Peptides

Green, Mandy C., Stelzleni, Sarah, Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.26 MB

english, 2013

5

No Longer a Complex, Not Yet a Molecule: A Challenging Case of Nitrosyl O -Hydroxide, HOON

Talipov, Marat R., Timerghazin, Qadir K., Safiullin, Rustam L., Khursan, Sergey L.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 887 KB

english, 2013

6

Theoretical Characterization of X-ray Absorption, Emission, and Photoelectron Spectra of Nitrogen Doped along Graphene Edges

Wang, Xianlong, Hou, Zhufeng, Ikeda, Takashi, Oshima, Masaharu, Kakimoto, Masa-aki, Terakura, Kiyoyuki

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.19 MB

english, 2013

7

N–H Stretching Excitations in Adenosine-Thymidine Base Pairs in Solution: Pair Geometries, Infrared Line Shapes, and Ultrafast Vibrational Dynamics

Greve, Christian, Preketes, Nicholas K., Fidder, Henk, Costard, Rene, Koeppe, Benjamin, Heisler, Ismael A., Mukamel, Shaul, Temps, Friedrich, Nibbering, Erik T. J., Elsaesser, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.99 MB

english, 2013

8

Thermal Decomposition and Oxidation of CH 3 OH

Lee, Pei-Fang, Matsui, Hiroyuki, Xu, Ding-Wei, Wang, Niann-Shiah

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.51 MB

english, 2013

9

Detecting Bifurcations in an Electrochemical Cell Employing an Assisted Reference Model Strategy

Ramírez-Álvarez, E., Calderón Ramírez, M., Rico-Martínez, R., González-Figueredo, C., Parmananda, P.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 569 KB

english, 2013

10

Theoretical Study of the Stacking Behavior of Selected Polycondensed Aromatic Hydrocarbons with Various Symmetries

Antony, Jens, Alameddine, Bassam, Jenny, Titus A., Grimme, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.94 MB

english, 2013

11

Hybrid Coupled Cluster Methods Based on the Split Virtual Orbitals: Barrier Heights of Reactions and Spectroscopic Constants of Open-Shell Diatomic Molecules

Kou, Zhuangfei, Shen, Jun, Xu, Enhua, Li, Shuhua

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 721 KB

english, 2013

12

Origin of the Conformational Modulation of the 13 C NMR Chemical Shift of Methoxy Groups in Aromatic Natural Compounds

Toušek, Jaromír, Straka, Michal, Sklenář, Vladimír, Marek, Radek

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.56 MB

english, 2013

13

Magnetostructural Correlation for Rational Design of Mn(II) Hybrid-Spin Complexes

Ivanova, Anela, Romanova, Julia, Tadjer, Alia, Baumgarten, Martin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.02 MB

english, 2013

14

Rotational Spectrum and Internal Dynamics of Methylpyruvate

Velino, Biagio, Favero, Laura B., Ottaviani, Paolo, Maris, Assimo, Caminati, Walther

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 608 KB

english, 2013

15

Chemical Kinetics of a Bipalladium Complex

Doddridge, Edward W., Forbes, Larry K., Yates, Brian F.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.25 MB

english, 2013

16

Photonic Modulation of Electron Transfer with Switchable Phase Inversion

Frey, Julien, Kodis, Gerdenis, Straight, Stephen D., Moore, Thomas A., Moore, Ana L., Gust, Devens

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.24 MB

english, 2013

17

Fluorescence Properties of ( E , E , E )-1,6-Di( n -naphthyl)-1,3,5-hexatriene ( n = 1, 2): Effects of Internal Rotation

Sonoda, Yoriko, Shimoi, Yukihiro, Goto, Midori, Tohnai, Norimitsu, Kanesato, Masatoshi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.83 MB

english, 2013

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