Volume 114; Issue 51

Journal of Physical Chemistry A

Volume 114; Issue 51

1

Comment on the Correct Use of Continuum Solvent Models

Ho, Junming, Klamt, Andreas, Coote, Michelle L.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 206 KB

english, 2010

2

Ultra-Sensitive Fluorescent Sensor for Hg 2+ Based on a Donor−Acceptor−Donor Framework

Liu, Xingqiang, Shu, Xin, Zhou, Xin, Zhang, Xu, Zhu, Jin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 676 KB

english, 2010

3

Halide Ligated Iron Porphines: A DFT+ U and UB3LYP Study

Panchmatia, Pooja M., Ali, Md. Ehesan, Sanyal, Biplab, Oppeneer, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 257 KB

english, 2010

4

On the TD-DFT Accuracy in Determining Single and Double Bonds in Excited-State Structures of Organic Molecules

Guido, Ciro A., Jacquemin, Denis, Adamo, Carlo, Mennucci, Benedetta

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 731 KB

english, 2010

5

Ab Initio Chemical Kinetic Study on the Reactions of ClO with C 2 H 2 and C 2 H 4

Zhu, R. S., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 349 KB

english, 2010

6

Nature of Cl···Cl Intermolecular Interactions via Experimental and Theoretical Charge Density Analysis: Correlation of Polar Flattening Effects with Geometry

Hathwar, Venkatesha R., Row, Tayur N. Guru

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.61 MB

english, 2010

7

Magnetic Field Effect Corroborated with Docking Study to Explore Photoinduced Electron Transfer in Drug−Protein Interaction

Chakraborty, Brotati, Roy, Atanu Singha, Dasgupta, Swagata, Basu, Samita

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.33 MB

english, 2010

8

Metal−Metal and Metal−Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on the Alkylidyne Cluster Fe 3 (μ-H)(μ-COMe)(CO) 10

Farrugia, Louis J., Senn, Hans Martin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 5.34 MB

english, 2010

9

Can Hydridic-to-Protonic Hydrogen Bonds Catalyze Hydride Transfers in Biological Systems?

Marincean, Simona, Jackson, James E.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1009 KB

english, 2010

10

Excited-State Intermolecular Proton Transfer of Firefly Luciferin III. Proton Transfer to a Mild Base

Presiado, Itay, Erez, Yuval, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.98 MB

english, 2010

11

Fluorescence Enhancement by Symmetry Breaking in a Twisted Triphenylene Derivative

Levell, Jack W., Ruseckas, Arvydas, Henry, John B., Wang, Yi, Stretton, Andrew D., Mount, Andrew R., Galow, Trent H., Samuel, Ifor D. W.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 539 KB

english, 2010

12

Nature of the Intense Near-IR Absorption and Unusual Broad UV−Visible−NIR Spectra of Azulenocyanines: Density Functional Theory Studies

Qi, Dongdong, Zhang, Lijuan, Zhang, Yuexing, Bian, Yongzhong, Jiang, Jianzhuang

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.48 MB

english, 2010

13

A Chemical Oscillator Based on the Photoreduction of 2-Methyl-1,4-benzoquinone

Amemiya, Takashi, Wang, Jichang

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 248 KB

english, 2010

14

Oxygen Nonstoichiometry of Tetragonal La 2− x Sr x CuO 4−δ ( x = 0.15−1.2) and in Situ XPS Studies at Elevated Temperatures

Alyoshin, V. A., Romanova, I. P., Mikhailova, D., Oswald, S., Senyshyn, A., Ehrenberg, H.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.95 MB

english, 2010

15

UV Photodissociation of Ethylamine Cation: A Combined Experimental and Theoretical Investigation

Gichuhi, Wilson K., Mebel, A. M., Suits, Arthur G.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.52 MB

english, 2010

16

Ab Initio Chemical Kinetics for SiH 3 Reactions with Si x H 2 x +2 ( x = 1−4)

Raghunath, P., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.70 MB

english, 2010

17

Gas-Phase Kinetics of Hydroxyl Radical Reactions with C 3 H 6 and C 4 H 8 : Product Branching Ratios and OH Addition Site-Specificity

Loison, Jean-Christophe, Daranlot, Julien, Bergeat, Astrid, Caralp, Françoise, Mereau, Raphaël, Hickson, Kevin M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 585 KB

english, 2010

18

Theoretical Study of the Low-Lying States of Fe 2 -(C 6 H 6 ) 3

Valencia, Israel, Castro, Miguel

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.78 MB

english, 2010

19

Ionization Potentials, Electron Affinities, Resonance Excitation Energies, Oscillator Strengths, And Ionic Radii of Element Uus ( Z = 117) and Astatine

Chang, Zhiwei, Li, Jiguang, Dong, Chenzhong

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 185 KB

english, 2010