Volume 112; Issue 16

Journal of Physical Chemistry A

Volume 112; Issue 16

1

Microsolvation of Glycine: A DFT Study

Bachrach, Steven M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 879 KB

english, 2008

2

Role of the Ancillary Ligand N,N-Dimethylaminoethanol in the Sensitization of EuIII and TbIII Luminescence in Dimeric β-Diketonates

Eliseeva, Svetlana V., Kotova, Oxana V., Gumy, Frédéric, Semenov, Sergey N., Kessler, Vadim G., Lepnev, Leonid S., Bünzli, Jean-Claude G., Kuzmina, Natalia P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 284 KB

english, 2008

3

Ionization of Imidazole in the Gas Phase, Microhydrated Environments, and in Aqueous Solution

Jagoda-Cwiklik, Barbara, Slavíček, Petr, Cwiklik, Lukasz, Nolting, Dirk, Winter, Bernd, Jungwirth, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 180 KB

english, 2008

4

Stereoelectronic Effects on Molecular Geometries and State-Energy Splittings of Ligated Monocopper Dioxygen Complexes

Cramer, Christopher J., Gour, Jeffrey R., Kinal, Armagan, Włoch, Marta, Piecuch, Piotr, Moughal Shahi, Abdul Rehaman, Gagliardi, Laura

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 246 KB

english, 2008

5

Electric Field Effects on One-Bond Indirect Spin−Spin Coupling Constants and Possible Biomolecular Perspectives

Sahakyan, Aleksandr B., Shahkhatuni, Aleksan G., Shahkhatuni, Astghik A., Panosyan, Henry A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 364 KB

english, 2008

6

Absolute Thermodynamic Measurements of Alkali Metal Cation Interactions with a Simple Dipeptide and Tripeptide

Ye, S. J., Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 179 KB

english, 2008

7

Variational Analysis of the Phenyl + O 2 and Phenoxy + O Reactions

da Silva, Gabriel, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 402 KB

english, 2008

8

Tropospheric Oxidation of Ethyne and But-2-yne. 1. Theoretical Mechanistic Study

Maranzana, Andrea, Ghigo, Giovanni, Tonachini, Glauco, Barker, John R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 195 KB

english, 2008

9

Differential Mobility Separation of Ions Using a Rectangular Asymmetric Waveform

Papanastasiou, D., Wollnik, H., Rico, G., Tadjimukhamedov, F., Mueller, W., Eiceman, G. A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 172 KB

english, 2008

10

One-Electron-Transfer Reactions of Polychlorinated Ethylenes: Concerted and Stepwise Cleavages

Bylaska, Eric J., Dupuis, Michel, Tratnyek, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 520 KB

english, 2008

11

Density Functional Theory Calculations of the Lowest Energy Quintet and Triplet States of Model Hemes: Role of Functional, Basis Set, and Zero-Point Energy Corrections

Khvostichenko, Daria, Choi, Andrew, Boulatov, Roman

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 210 KB

english, 2008

12

Rotational Reorientation Dynamics of Oxazine 750 in Polar Solvents

Zhou, Panwang, Song, Peng, Liu, Jianyong, Shi, Ying, Han, Keli, He, Guozhong

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 173 KB

english, 2008

13

Matrix Isolation Infrared Spectroscopic Studies and Density Functional Theory Calculations of the MNN, (MN) 2 (M = Y and La), and Y 3 NN Molecules

Teng, Yun-Lei, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 177 KB

english, 2008

14

Quantum Chemical and Kinetic Study of Formation of 2-Chlorophenoxy Radical from 2-Chlorophenol: Unimolecular Decomposition and Bimolecular Reactions with H, OH, Cl, and O 2

Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 476 KB

english, 2008

15

On the Uptake of Ammonia by the Water/Vapor Interface

Carignano, M. A., Jacob, M. M., Avila, E. E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 91 KB

english, 2008

16

HN 2 ( 2A ‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle

Mota, Vinícius C., Varandas, António J. C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 629 KB

english, 2008

17

Pd(II) Phthalocyanine-Sensitized Triplet−Triplet Annihilation from Rubrene

Singh-Rachford, Tanya N., Castellano, Felix N.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 317 KB

english, 2008

18

Evaluation of Different Implementations of the Thomson Liquid Drop Model: Comparison to Monovalent and Divalent Cluster Ion Experimental Data

Donald, William A., Williams, Evan R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 193 KB

english, 2008

19

Computational and Experimental Evidence for the Structural Preference of Phenolic C-8 Purine Adducts

Millen, Andrea L., McLaughlin, Christopher K., Sun, Kewen M., Manderville, Richard A., Wetmore, Stacey D.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1008 KB

english, 2008

20

Ultrafast Charge-Transfer-to-Solvent Dynamics of Iodide in Tetrahydrofuran. 2. Photoinduced Electron Transfer to Counterions in Solution

Bragg, Arthur E., Schwartz, Benjamin J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 320 KB

english, 2008

21

Low-Temperature NMR Studies of Zn Tautomerism and Hindered Rotations in Solid Zincocene Derivatives

Lopez del Amo, Juan Miguel, Buntkowsky, Gerd, Limbach, Hans-Heinrich, Resa, Irene, Fernández, Rafael, Carmona, Ernesto

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 226 KB

english, 2008

22

Giant Chiral Asymmetry in the C 1 s Core Level Photoemission from Randomly Oriented Fenchone Enantiomers

Ulrich, Volker, Barth, Silko, Joshi, Sanjeev, Hergenhahn, Uwe, Mikajlo, Elisabeth, Harding, Chris J., Powis, Ivan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 152 KB

english, 2008

23

Reaction Mechanism of Oxidation, Hydroxylation, and Epoxidation by Hypofluorous Acid: A Theoretical Study of Unusual H-Bond-Assisted Catalysis

Srnec, Martin, Ončák, Milan, Zahradník, Rudolf

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 323 KB

english, 2008

24

Oxidation of Ethyne and But-2-yne. 2. Master Equation Simulations

Maranzana, Andrea, Barker, John R., Tonachini, Glauco

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 157 KB

english, 2008

25

Shared and Closed-Shell O−O Interactions in Silicates

Gibbs, G. V., Downs, R. T., Cox, D. F., Ross, N. L., Boisen,, M. B., Rosso, K. M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 184 KB

english, 2008

26

Thermochemistry, Bond Energies, and Internal Rotor Potentials of Dimethyl Tetraoxide

da Silva, Gabriel, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 7 KB

english, 2008

27

Solvation-Driven Excited-State Dynamics of [Re(4-Et-Pyridine)(CO) 3 (2,2‘-bipyridine)] + in Imidazolium Ionic Liquids. A Time-Resolved Infrared and Phosphorescence Study

Blanco-Rodríguez, Ana Maria, Ronayne, Kate L., Záliš, Stanislav, Sýkora, Jan, Hof, Martin, Vlček, Antonín

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 284 KB

english, 2008

28

Acetylene Cyclotrimerization Catalyzed by TiO 2 and VO 2 in the Gas Phase: A DFT Study

Ma, Yan-Ping, Xue, Wei, Wang, Zhe-Chen, Ge, Mao-Fa, He, Sheng-Gui

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

29

CO Activation on the Late Lanthanide Dimers: Matrix Infrared Spectra of the Ln 2 [η 2 (μ 2 -C, O)] x (Ln = Tb, Dy, Ho, Er, Lu; x = 1, 2) Molecules

Jiang, Ling, Jin, Xi, Zhou, Mingfei, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 98 KB

english, 2008

30

Spatially Resolved Vibrational Energy Transfer in Molecular Monolayers

Carter, Jeffrey A., Wang, Zhaohui, Dlott, Dana D.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 167 KB

english, 2008

31

Proton-Coupled Hole Transfer in X-irradiated Doped Crystalline Cytosine·H 2 O

Krivokapić, André, Herak, Janko N., Sagstuen, Einar

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 222 KB

english, 2008