Volume 113; Issue 24

Journal of Physical Chemistry A

Volume 113; Issue 24

1

Ultrafast Energy Transfer from the Intramolecular Bending Vibration to Librations in Liquid Water

Ingrosso, Francesca, Rey, Rossend, Elsaesser, Thomas, Hynes, James T.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 309 KB

english, 2009

2

Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

Comba, Peter, Hausberg, Sascha, Martin, Bodo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 721 KB

english, 2009

3

Quantum Chemical Investigation of Thermal Cis-to-Trans Isomerization of Azobenzene Derivatives: Substituent Effects, Solvent Effects, and Comparison to Experimental Data

Dokić, Jadranka, Gothe, Marcel, Wirth, Jonas, Peters, Maike V., Schwarz, Jutta, Hecht, Stefan, Saalfrank, Peter

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 829 KB

english, 2009

4

Calculation of One-Electron Redox Potentials Revisited. Is It Possible to Calculate Accurate Potentials with Density Functional Methods?

Roy, Lindsay E., Jakubikova, Elena, Guthrie, M. Graham, Batista, Enrique R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 376 KB

english, 2009

5

Hydrogen Bonding of Hydrates of Double Acetic Acid Molecules

Pu, Liang, Sun, Yueming, Zhang, Zhibing

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.85 MB

english, 2009

6

Direct Spectroscopic Characterization of Aqueous Actinyl(VI) Species: A Comparative Study of Np and U

Müller, Katharina, Foerstendorf, Harald, Tsushima, Satoru, Brendler, Vinzenz, Bernhard, Gert

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 531 KB

english, 2009

7

Energy Transfer in the Azobenzene−Naphthalene Light Harvesting System

Abdallah, Dalia, Whelan, Jamie, Dust, Julian M., Hoz, Shmaryahu, Buncel, Erwin

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 634 KB

english, 2009

8

Ab Initio/DFT/GIAO−CCSD(T) Calculational Study of the t -Butyl Cation: Comparison of Experimental Data with Structures, Energetics, IR Vibrational Frequencies, and 13 C NMR Chemical Shifts Indicating Preferred C s Conformation

Rasul, Golam, Chen, Jonathan L., Prakash, G. K. Surya, Olah, George A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 675 KB

english, 2009

9

A Comprehensive Theoretical Study on the Coupling Reaction Mechanism of Propylene Oxide with Carbon Dioxide Catalyzed by Copper(I) Cyanomethyl

Guo, Cai-Hong, Wu, Hai-Shun, Zhang, Xian-Ming, Song, Jiang-Yu, Zhang, Xiang

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 5.62 MB

english, 2009

10

Kinetics and Computational Studies of an Aminosilane Reaction with a Silsesquioxane Silanol

Frei, Reto, Blitz, Jonathan P., Gun’ko, Vladimir M., Frost, Bradley E., Sergeev, Victor S.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.07 MB

english, 2009

11

One- and Two-Photon Excitation of β-Carbolines in Aqueous Solution: pH-Dependent Spectroscopy, Photochemistry, and Photophysics

Gonzalez, M. Micaela, Arnbjerg, Jacob, Denofrio, M. Paula, Erra-Balsells, Rosa, Ogilby, Peter R., Cabrerizo, Franco M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 640 KB

english, 2009

12

Hydrogen Storage in Double Clathrates with tert -Butylamine

Prasad, Pinnelli S. R., Sugahara, Takeshi, Sum, Amadeu K., Sloan, E. Dendy, Koh, Carolyn A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 561 KB

english, 2009

13

Hydrogen-Bonded Complexes of Phenylacetylene with Water, Methanol, Ammonia, and Methylamine. The Origin of Methyl Group-Induced Hydrogen Bond Switching

Sedlak, Robert, Hobza, Pavel, Patwari, G. Naresh

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 949 KB

english, 2009

14

Ring Morphology and pH Effects in 2D and 1D Co(OH) 2 Liesegang Systems

Badr, Layla, Sultan, Rabih

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.44 MB

english, 2009

15

Thermochemistry of the HOSO Radical, a Key Intermediate in Fossil Fuel Combustion

Wheeler, Steven E., Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.34 MB

english, 2009

16

Interfacial Metal Flux in Ligand Mixtures. 1. The Revisited Reaction Layer Approximation: Theory and Examples of Applications

Zhang, Zeshi, Buffle, Jacques

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 520 KB

english, 2009

17

Theoretical Study of the C( 3 P) + trans -C 4 H 8 Reaction

Li, Yan, Liu, Hui-ling, Huang, Xu-ri, Wang, De-Quan, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.13 MB

english, 2009

18

A Kinetic Investigation of High-Temperature Mercury Oxidation by Chlorine

Wilcox, Jennifer

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 539 KB

english, 2009

19

Mechanism for Optical Enhancement and Suppression of Fluorescence

Bradshaw, David S., Andrews, David L.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 77 KB

english, 2009

20

Matrix Infrared Spectra of the C−H Insertion and Dihydrido Cyclic Products from Reactions of Group 3 Metal Atoms with Ethylene

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.37 MB

english, 2009

21

Effect of the Dynamical Disorder on the Second-Order Nonlinear Optical Responses of Helicity-Encoded Polymer Strands

Méreau, Raphaël, Castet, Frédéric, Botek, Edith, Champagne, Benoît

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 772 KB

english, 2009

22

First-Principles Investigation of the Early 3d Transition Metal Diatomic Chlorides and Their Ions, ScCl 0,± , TiCl 0,± , VCl 0,± , and CrCl 0,±

Kardahakis, Stavros, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.07 MB

english, 2009

23

Probing the Dynamics of Intraband Electronic Coherences in Cylindrical Molecular Aggregates

Womick, Jordan M., Miller, Stephen A., Moran, Andrew M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.55 MB

english, 2009

24

High-Resolution Absorption Studies of the Ã 1 A 2 −X̃ 1 A 1 2 02 4 01 Band of Formaldehyde

Crow, Martin B., Gilchrist, Alex, Hancock, Gus, Peverall, Rob, Richmond, Graham, Ritchie, Grant A. D., Taylor, Sarah R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 668 KB

english, 2009

25

Comment on “Theoretical Investigation of Perylene Dimers and Excimers and Their Signatures in X-Ray Diffraction”

Kuhlman, Thomas S., Lemke, Henrik T., Sølling, Theis I., Velardez, Gustavo F., Henriksen, Niels E., Møller, Klaus B.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 149 KB

english, 2009

26

Optical Properties of Isolated Hormone Oxytocin Dianions: Ionization, Reduction, and Copper Complexation Effects

Joly, Laure, Antoine, Rodolphe, Allouche, Abdul-Rahman, Broyer, Michel, Lemoine, Jérôme, Dugourd, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 474 KB

english, 2009

27

The Effect of Perfluorination on the Aromaticity of Benzene and Heterocyclic Six-Membered Rings

Wu, Judy I., Pühlhofer, Frank G., Schleyer, Paul von Ragué, Puchta, Ralph, Kiran, Boggavarapu, Mauksch, Michael, Hommes, Nico J. R. van Eikema, Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 915 KB

english, 2009

28

Metal Flux in Ligand Mixtures. 2. Flux Enhancement Due to Kinetic Interplay: Comparison of the Reaction Layer Approximation with a Rigorous Approach

Zhang, Zeshi, Buffle, Jacques, Town, Raewyn M., Puy, Jaume, van Leeuwen, Herman P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.34 MB

english, 2009

29

Spherical Electron Cloud Hopping Molecular Dynamics Simulation on Dissociative Recombination of Protonated Water

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 992 KB

english, 2009

30

Intralines of Quasi-Conical Intersections on Torsion Planes: Methylamine as a Case Study

Levi, C., Halász, G. J., Vibók, Á., Bar, I., Zeiri, Y., Kosloff, R., Baer, M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.26 MB

english, 2009

31

Light-Activated Molecular Conductivity in the Photoreactions of Vitamin D 3

Rangel, Norma L., Williams, Kristen S., Seminario, Jorge M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.74 MB

english, 2009

32

Distance-Dependent Proton Transfer along Water Wires Connecting Acid−Base Pairs

Cox, M. Jocelyn, Timmer, Rutger L. A., Bakker, Huib J., Park, Soohyung, Agmon, Noam

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.23 MB

english, 2009

33

Experimental and Theoretical Studies of the Reaction of the OH Radical with Alkyl Sulfides: 3. Kinetics and Mechanism of the OH Initiated Oxidation of Dimethyl, Dipropyl, and Dibutyl Sulfides: Reactivity Trends in the Alkyl Sulfides and Development of a Predictive Expression for the Reaction of OH with DMS

Williams, M. B., Campuzano-Jost, P., Hynes, A. J., Pounds, A. J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 954 KB

english, 2009

34

Gas-Phase Protonation Thermochemistry of Glutamic Acid

Bouchoux, Guy, Bimbong, Rosa Ngo Biboum, Nacer, Fadila

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.11 MB

english, 2009

35

Decomposition of the Factors That Govern Binding Site Preference in a Multiple Rotaxane

Angelo, Joseph P., Sohlberg, Karl

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 484 KB

english, 2009

36

On the Nucleophilicity of Boryllithium Compounds. A Theoretical Study

Jaramillo, Paula, Pérez, Patricia, Fuentealba, Patricio

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 353 KB

english, 2009

37

Dissecting Enthalpic and Entropic Barriers to Ultrafast Equilibrium Isomerization of a Flexible Molecule Using 2DIR Chemical Exchange Spectroscopy

Anna, Jessica M., Ross, Matthew R., Kubarych, Kevin J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.18 MB

english, 2009

38

Gas Production in the Bromate−Pyrocatechol Oscillator

Harati, Mohammad, Green, James R., Cooper, Benjamin F. T., Wang, Jichang

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 915 KB

english, 2009

39

Quantification of the Push−Pull Effect in Substituted Alkynes. Evaluation of ± I /± M Substituent Effects in Terms of C≡C Bond Length Variation

Kleinpeter, Erich, Frank, Andrea

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.16 MB

english, 2009

40

DFT Study of deNO x Reactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites

Sung, Chun-Yi, Snurr, Randall Q., Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.10 MB

english, 2009