Volume 108; Issue 51

Journal of Physical Chemistry A

Volume 108; Issue 51

1

Active Sites for the Vapor Phase Beckmann Rearrangement over Mordenite: An ab Initio Study

Bucko, T., Hafner, J., Benco, L.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 339 KB

english, 2004

2

Covalent Functionalization of Single-Walled Carbon Nanotubes for Materials Applications

Dyke, Christopher A., Tour, James M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 542 KB

english, 2004

3

Tautomerism and Reactivity in Heterocyclic N -Oxides. A Spectroscopic and Theoretical Study of Benzimidazole N -Oxide Derivatives ( N -Hydroxybenzimidazoles)

Boiani, Mariana, Cerecetto, Hugo, González, Mercedes, Piro, Oscar E., Castellano, Eduardo E.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 424 KB

english, 2004

4

Theoretical Study of Stable Intermolecular Complexes of Furan with Hydrogen Halides

Huang, Dong-Mei, Wang, Yi-Bo, Visco, Lisa M., Tao, Fu-Ming

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 177 KB

english, 2004

5

Endohedral and Exohedral Complexes of Polyhedral Double Four-Membered-Ring (D4R) Units with Atomic and Ionic Impurities

Park, Sung Soo, Xiao, Chuanyun, Hagelberg, Frank, Hossain, Delwar, Pittman, Charles U., Saebo, Svein

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 249 KB

english, 2004

6

Vibrational Coherence Transfer and Trapping as Sources for Long-Lived Quantum Beats in Polarized Emission from Energy Transfer Complexes

Cina, Jeffrey A., Fleming, Graham R.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 417 KB

english, 2004

7

Dual Fluorescence from Two Polar Excited States in One Molecule. Structurally Additive Photophysics of Crystal Violet Lactone

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 270 KB

english, 2004

8

Fluoride Ion Receptors Based on Dipyrrolyl Derivatives Bearing Electron-Withdrawing Groups: Synthesis, Optical and Electrochemical Sensing, and Computational Studies

Ghosh, Tamal, Maiya, Bhaskar G., Wong, Ming Wah

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 421 KB

english, 2004

9

Methyl and Ethyl Cation Affinities of Rare Gas Atoms and N 2

Cunje, A., Hopkinson, A. C., Yamabe, S., Hiraoka, K., Nakagawa, F., Ishida, M., Fujita, K., Takao, K., Wada, A., Hiizumi, K.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 82 KB

english, 2004

10

Computational Study of the Reactivity of N -Phenylacetamides in the Alkaline Hydrolysis Reaction

Galabov, Boris, Cheshmedzhieva, Diana, Ilieva, Sonia, Hadjieva, Boriana

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 82 KB

english, 2004

11

Photoelectron Spectroscopy of AuO - and AuS -

Ichino, Takatoshi, Gianola, Adam J., Andrews, Django H., Lineberger, W. Carl

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 92 KB

english, 2004

12

Raman, Infrared, and Theoretical Studies of Fluorofullerene C 60 F 20

Popov, Alexey A., Goryunkov, Alexey A., Goldt, Ilya V., Kareev, Ivan E., Kuvychko, Igor V., Hunnius, Wolf-Dietrich, Seppelt, Konrad, Strauss, Steven H., Boltalina, Olga V.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 198 KB

english, 2004

13

Theoretical Investigations of Acetylcholine (ACh) and Acetylthiocholine (ATCh) Using ab Initio and Effective Fragment Potential Methods

Song, Jie, Gordon, Mark S., Deakyne, Carol A., Zheng, Wencui

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 600 KB

english, 2004

14

Exploration of C 6 H 6 Potential Energy Surface: A Computational Effort to Unravel the Relative Stabilities and Synthetic Feasibility of New Benzene Isomers †

Dinadayalane, T. C., Priyakumar, U. Deva, Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 782 KB

english, 2004

15

Vibrational Relaxation Dynamics of Azide in Ionic and Nonionic Reverse Micelles

Sando, Gerald M., Dahl, Kevin, Owrutsky, Jeffrey C.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 152 KB

english, 2004

16

Effect of Substituents on the P−H Bond Dissociation Enthalpies of Phenylphosphines and Proton Affinities of Phenylphosphine Anions: A DFT Study

Nam, Pham-Cam, Nguyen, Minh Tho, Chandra, Asit K.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 76 KB

english, 2004

17

CF 3 CFHO versus CH 3 CH 2 O: An ab Initio Molecular Orbital Study of Mechanisms of Decomposition and Reaction with O 2

Stevens, Jonathan E., Jabo Khayat, Reem A., Radkevich, Olga, Brown, Jessica

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 179 KB

english, 2004

18

Matrix Isolation Infrared Spectroscopic and Theoretical Studies on the Reactions of Manganese and Iron Monoxides with Methane

Wang, Guanjun, Chen, Mohua, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 125 KB

english, 2004

19

Fifth-Order Raman Spectroscopy of Excited-State Molecules

Fujiyoshi, Satoru, Ishibashi, Taka-aki, Onishi, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 162 KB

english, 2004

20

Photodissociation Processes in Transition-Metal Cation Complexes with Cyclooctatetraene

Jaeger, T. D., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 101 KB

english, 2004

21

Proton Spin−Lattice Relaxation of Tunneling Methyl Groups: Calculation of the Time Dependent Correlation Functions

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 160 KB

english, 2004

22

Hydronium Ion Complex of 18-Crown-6: Theory Confirms Three “Normal” Linear Hydrogen Bonds

Bühl, Michael, Ludwig, Ralf, Schurhammer, Rachel, Wipff, Georges

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 95 KB

english, 2004

23

Spectroscopy of AuO: Identification of the [10.7] Π 3/2 to X 2 Π 3/2 Transition

O'Brien, Leah C., Hardimon, Sarah C., O'Brien, James J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 72 KB

english, 2004

24

A Theoretical Study for the Valence−Rydberg Interaction in Diatomic Molecules. Application to the NO β Band System

Bustos, E., Granucci, G., Persico, M., Velasco, A. M., Martín, I., Lavín, C.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 62 KB

english, 2004

25

One-Photon Mass-Analyzed Threshold Ionization Spectroscopy of Bis(η 6 -benzene)chromium and Its Benzene and Ar Clusters

Choi, Kyo-Won, Kim, Sang Kyu, Ahn, Doo-Sik, Lee, Sungyul

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 86 KB

english, 2004

26

Electron−Phonon Interactions in the Monoanions of Polycyanodienes

Kato, Takashi, Yamabe, Tokio

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 389 KB

english, 2004

27

Kinetics and Thermochemistry of the Reaction of 2-Chloroallyl Radicals with Molecular Oxygen

Shestov, Alexander A., Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 74 KB

english, 2004

28

Structure and Properties of Fe 4 with Different Coverage by C and CO

Gutsev, G. L., Mochena, M. D., Bauschlicher, C. W.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 1.06 MB

english, 2004

29

Phase-Delay Rabi-Flopping Spectroscopy: A Method Sensitive to Rydberg Species at Surfaces

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 168 KB

english, 2004

30

Evaluation of Different Model Space Approaches Based on DFT to Examine the EPR Parameters of a Radiation-Induced Radical in Solid-State α-Glycine

Pauwels, Ewald, Van Speybroeck, Veronique, Waroquier, Michel

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 486 KB

english, 2004

31

Structure of the Dimethyl Ether−CO 2 van der Waals Complex from Microwave Spectroscopy

Newby, Josh J., Peebles, Rebecca A., Peebles, Sean A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 71 KB

english, 2004

32

Vibrational Analysis of the Inelastic Neutron Scattering Spectrum of Tetramethylammonium Borohydride by Molecular Dynamics Simulations and Electronic Structure Calculations

Eckert, Juergen, Sewell, Thomas D., Kress, Joel D., Kober, Edward M., Olah, Glenn

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 306 KB

english, 2004

33

The Silicon Hydride Clusters Si 3 H n ( n ≤ 8) and Their Anions: Structures, Thermochemistry, and Electron Affinities

Xu,, Yang,, Xiao,

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 557 KB

english, 2004

34

Effects of Base π-Stacking on Damage to DNA by Low-Energy Electrons

Anusiewicz, Iwona, Berdys, Joanna, Sobczyk, Monika, Skurski, Piotr, Simons, Jack

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 253 KB

english, 2004

35

Atmospheric Chemistry of CF 3 CFHCF 2 OCF 3 and CF 3 CFHCF 2 OCF 2 H: Reaction with Cl Atoms and OH Radicals, Degradation Mechanism, and Global Warming Potentials

Wallington, T. J., Hurley, M. D., Nielsen, O. J., Sulbaek Andersen, M. P.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 120 KB

english, 2004

36

S 2 and S 1 States Deactivation of Thiocoumarin in n -Hexane and Acetonitrile Studied by Femtosecond Fluorescence Upconversion and Transient Absorption Spectroscopies

Burdzinski, Gotard, Ziolek, Marcin, Karolczak, Jerzy, Maciejewski, Andrzej

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 88 KB

english, 2004

37

Uptake of Acetic Acid on Thin Ammonium Nitrate Films as a Function of Temperature and Relative Humidity

Shilling, John E., Tolbert, Margaret A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 93 KB

english, 2004

38

Conformation and Hydrogen Bonding Properties of an Aziridinyl Peptide: X-ray Structure Analysis, Raman Spectroscopy and Theoretical Investigations

Schirmeister, Tanja, Breuning, Alexander, Murso, Alexander, Stalke, Dietmar, Mladenovic, Milena, Engels, Bernd, Szeghalmi, Adriana, Schmitt, Michael, Kiefer, Wolfgang, Popp, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 547 KB

english, 2004