Volume 113; Issue 22

Journal of Physical Chemistry A

Volume 113; Issue 22

1

Evaluation of MP2, DFT, and DFT-D Methods for the Prediction of Infrared Spectra of Peptides

Bouteiller, Yves, Poully, Jean Christophe, Desfrançois, Charles, Grégoire, Gilles

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 207 KB

english, 2009

2

Photochemistry of Anthracene-9,10-endoperoxide

Fidder, Henk, Lauer, Alexandra, Freyer, Wolfgang, Koeppe, Benjamin, Heyne, Karsten

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 773 KB

english, 2009

3

Explicitly Representing the Solvation Shell in Continuum Solvent Calculations

da Silva, Eirik F., Svendsen, Hallvard F., Merz, Kenneth M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 370 KB

english, 2009

4

Structures and Stabilities of Pb n ( n ≤ 20) Clusters

Li, Xiao-Ping, Lu, Wen-Cai, Zang, Qing-Jun, Chen, Guang-Ju, Wang, C. Z., Ho, K. M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.51 MB

english, 2009

5

Cerium Oxyhydroxide Clusters: Formation, Structure, and Reactivity

Aubriet, Frederic, Gaumet, Jean-Jacques, de Jong, Wibe A., Groenewold, Gary S., Gianotto, Anita K., McIlwain, Michael E., Van Stipdonk, Michael J., Leavitt, Christopher M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.32 MB

english, 2009

6

Iodine−Benzene Complex as a Candidate for a Real-Time Control of a Bimolecular Reaction. Spectroscopic Studies of the Properties of the 1:1 Complex Isolated in Solid Krypton

Kiviniemi, Tiina, Hulkko, Eero, Kiljunen, Toni, Pettersson, Mika

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 365 KB

english, 2009

7

Intramolecular and Intermolecular Hydrogen Bond Formation by Some Ortho-Substituted Phenols: Some Surprising Results from an Experimental and Theoretical Investigation

Litwinienko, Grzegorz, DiLabio, Gino A., Mulder, Peter, Korth, Hans-Gert, Ingold, K. U.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.07 MB

english, 2009

8

Bonding and Magnetism of Fe 6 −(C 6 H 6 ) m , m = 1, 2

Valencia, Israel, Guevara-García, Alfredo, Castro, Miguel

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 8.62 MB

english, 2009

9

Chemical Bonding in Silicon−Carbene Complexes

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.21 MB

english, 2009

10

Kinetics and Mechanism of the CN + NCO → NCN + CO Reaction Studied by Experiment and Theory

Tzeng, Shiang-Yang, Chen, Po-Hsueh, Wang, Niann S., Lee, L. C., Xu, Z. F., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.63 MB

english, 2009

11

Investigating Hydroxide Anion Interfacial Activity by Classical and Multistate Empirical Valence Bond Molecular Dynamics Simulations

Wick, Collin D., Dang, Liem X.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.39 MB

english, 2009

12

Limits on Fluorescence Detected Circular Dichroism of Single Helicene Molecules

Tang, Yiqiao, Cook, Timothy A., Cohen, Adam E.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.61 MB

english, 2009

13

Microwave Spectrum and Intramolecular Hydrogen Bonding of 2-Propene-1-selenol (H 2 C═CHCH 2 SeH)

Møllendal, Harald, Konovalov, Alexey, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 263 KB

english, 2009

14

Photocatalytic Degradation of Diuron: Experimental Analyses and Simulation of HO° Radical Attacks by Density Functional Theory Calculations

Carrier, Marion, Guillard, Chantal, Besson, Michèle, Bordes, Claire, Chermette, Henry

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.38 MB

english, 2009

15

Experimental (IR, Raman) and Computational Analysis of a Series of PtBr 2 Derivatives: Vibrational Coupling in the Coordinated Ethylene and Pt−Br Modes

Dub, Pavel A., Filippov, Oleg A., Belkova, Natalia V., Rodriguez-Zubiri, Mireia, Poli, Rinaldo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 415 KB

english, 2009

16

Influence of Resonance Interactions and Matrix Environment on the Spectra of SF 6 Dimers in Low-Temperature Nitrogen Matrixes. Theory and Experiment

Tokhadze, Irina K., Kolomiitsova, Tatjana D., Shchepkin, Dmitrii N., Tokhadze, Konstantin G., Mielke, Zofia

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 318 KB

english, 2009

17

Formic Acid Dimerization: Evidence for Species Diversity from First Principles Simulations

Rodziewicz, Pawel, Doltsinis, Nikos L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.13 MB

english, 2009

18

Cation Environment of BaCeO 3 -Based Protonic Conductors: A Computational Study

Cammarata, Antonio, Martorana, Antonino, Duca, Dario

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 707 KB

english, 2009

19

Theoretical Study on the Structural Properties of Various Solvated Metalated 3-Halo-1-azaallylic Anions

De Sterck, Bart, Van Speybroeck, Veronique, Mangelinckx, Sven, Verniest, Guido, De Kimpe, Norbert, Waroquier, Michel

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.17 MB

english, 2009

20

Application of the ATR-IR Spectroscopic Technique to the Characterization of Hydrates Formed by CO 2 , CO 2 /H 2 and CO 2 /H 2 /C 3 H 8

Kumar, Rajnish, Lang, Stephen, Englezos, Peter, Ripmeester, John

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 243 KB

english, 2009

21

Superoxide Radical Anion Adduct of 5,5-Dimethyl-1-pyrroline N -Oxide. 5. Thermodynamics and Kinetics of Unimolecular Decomposition

Villamena, Frederick A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 759 KB

english, 2009

22

Photodissociation Spectroscopy and Dissociation Dynamics of TiO + (CO 2 )

Perera, K. Manori, Metz, Ricardo B.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 513 KB

english, 2009

23

Ferroin-Induced Complex Oscillations in the Bromate−Hydroquinone Photochemical Reaction

Li, Nan, Wang, Jichang

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 111 KB

english, 2009

24

Dissimilar Dynamics of Coupled Water Vibrations

Jansen, Thomas l. C., Cringus, Dan, Pshenichnikov, Maxim S.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.39 MB

english, 2009

25

Structures and Energetics of Erbium Chloride Complexes in Aqueous Solution

Soderholm, L., Skanthakumar, S., Wilson, Richard E.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 836 KB

english, 2009