Volume 104; Issue 48

Journal of Physical Chemistry A

Volume 104; Issue 48

1

Reduction of Cobalt and Iron Phthalocyanines and the Role of the Reduced Species in Catalyzed Photoreduction of CO 2

Grodkowski, J., Dhanasekaran, T., Neta, P., Hambright, P., Brunschwig, B. S., Shinozaki, K., Fujita, E.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 112 KB

english, 2000

2

An Ab Initio Study of the Structures and Vibrational Spectra of Chromium Oxo-Anions and Oxyhalides

Bell, Stephen, Dines, Trevor J.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 118 KB

english, 2000

3

Cyclization/Fission and Fragmentation/Recombination Mechanisms for the 1,2 Shift in Free Radicals: A Computational Study of H 2 C • −CH 2 X (X = −C⋮CH, −C⋮N, −CHCH 2 , and −CHNH) and H 2 C • −CH 2 CYO (Y = −H, −F, −Cl, −CH 3 , −CN, −SH, −SCH 3 , −OH, and −O - )

George, Philip, Glusker, Jenny P., Bock, Charles W.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 100 KB

english, 2000

4

Internal Energy Dependence of the H + Allene/H + Propyne Product Branching from the Unimolecular Dissociation of 2-Propenyl Radicals

Mueller, Julie A., Miller, Johanna L., Butler, Laurie J., Qi, Fei, Sorkhabi, Osman, Suits, Arthur G.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 54 KB

english, 2000

5

Time-Resolved Thermally Activated Delayed Fluorescence in C 70 and 1,2-C 70 H 2

Bachilo, Sergei M., Benedetto, Angelo F., Weisman, R. Bruce, Nossal, Jamie R., Billups, W. Edward

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 130 KB

english, 2000

6

Binding Enthalpies for Alkali Cation−Benzene Complexes Revisited

Feller, David, Dixon, David A, Nicholas, John B.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 66 KB

english, 2000

7

Acid−Base Equilibrium and Electron-Ejection Processes in the Excited States of N , N -Dimethyl-1-aminonaphthalene in Aqueous Solution

Tajima, So, Tobita, Seiji, Shizuka, Haruo

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 132 KB

english, 2000

8

Density Functional Study of the Interaction of Palladium Clusters with Hydrogen and CH x Species

Bertani, Valeria, Cavallotti, Carlo, Masi, Maurizio, Carrà, Sergio

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 313 KB

english, 2000

9

Field-Dependent Relaxation and Molecular Reorientation of C 60 in Chlorobenzene

Martin, Ned H., Issa, Mervat H., McIntyre, Robert A., Rodriguez, A. A.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 42 KB

english, 2000

10

Calculated CH-Stretching Overtone Spectra of Naphthalene, Anthracene and Their Cations

Kjaergaard, Henrik G., Robinson, Timothy W., Brooking, Karleen A.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 66 KB

english, 2000

11

Absolute Binding Energies of Alkali-Metal Cation Complexes with Benzene Determined by Threshold Collision-Induced Dissociation Experiments and ab Initio Theory

Amicangelo, Jay C., Armentrout, P. B

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 180 KB

english, 2000

12

On the Distribution of Local Molecular Symmetry in Crystals

Brancato, Giuseppe, Zerbetto, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 53 KB

english, 2000

13

Model for Spectral Artifacts in Two-Dimensional Four-Wave Mixing Spectra from Absorption and Refractive Index Dispersion at Infrared Resonances

Thompson, David E., Wright, John C.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 1.26 MB

english, 2000

14

Atmospheric Oxidation Mechanism of Methyl Propionate

Cavalli, F., Barnes, I., Becker, K. H., Wallington, T. J.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 103 KB

english, 2000

15

Electron Propagator Theory of the Photoelectron Spectrum of Methanesulfenic Acid

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 296 KB

english, 2000

16

Lowest Excited Triplet State of Naphthalene by Transient Polarized Resonance Raman, Matrix-Isolation Infrared, and Density-Functional-Theory Methods

Nakata, Munetaka, Kudoh, Satoshi, Takayanagi, Masao, Ishibashi, Taka-aki, Kato, Chihiro

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 75 KB

english, 2000

17

Direct Photoisomerization of the 1,6-Diphenyl-1,3,5-hexatrienes. Medium Effect on Triplet and Singlet Contributions

Saltiel, Jack, Wang, Shujun, Watkins, Lucas P., Ko, Dong-Hoon

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 82 KB

english, 2000

18

Structural Characterization of Clusters Formed from Alkyl Nitriles and the Methyl Cation

Denault, Jeff W., Wang, Feng, Cooks, R. Graham, Gozzo, Fabio C., Eberlin, Marcos N.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 76 KB

english, 2000

19

Polarizabilities of Carbon Dioxide and Carbodiimide. Assessment of Theoretical Model Dependencies on Dipole Polarizabilities and Dipole Polarizability Anisotropies †

Lewis, Michael, Wu, Zhengyu, Glaser, Rainer

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 255 KB

english, 2000

20

Kinetics and Mechanism of the Reaction of Cl Atoms with Nitrobenzene

Frøsig, L., Nielsen, O. J., Bilde, M., Wallington, T. J., Orlando, J. J., Tyndall, G. S.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 61 KB

english, 2000

21

Density Measurements on C 12 E j Nonionic Micellar Solutions as a Function of the Head Group Degree of Polymerization ( j = 5−8)

Maccarini, Marco, Briganti, Giuseppe

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 128 KB

english, 2000

22

Reactions of Ar + with Selected Volatile Organic Compounds. A Flowing Afterglow and Selected Ion Flow Tube Study

Cohen, Michael H., Barckholtz, Cynthia, Frink, Brian T., Bond, Joshua J., Geise, C. Michael, Hoff, Jerry, Herlinger, John, Hickey, Tom, Hadad, Christopher M.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 128 KB

english, 2000

23

Thermochemistry of Hydrochlorofluorosilanes: A Gaussian-3 Study

Chien, Siu-Hung, Li, Wai-Kee, Ma, N. L.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 46 KB

english, 2000

24

Ab Initio Calculations of Reactive Pathways for α-Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (α-HMX)

Lewis, James P., Glaesemann, Kurt R., VanOpdorp, Kirk, Voth, Gregory A.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 78 KB

english, 2000

25

Halogen-Capped Aniline Trimers. Away from the Polyaniline Paradigm by Isosteric Replacement of Amino Groups: A Theoretical Study

Sein,, Lawrence T., Wei, Yen, Jansen, Susan A.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 85 KB

english, 2000

26

Ab Initio Calculations and Display of Enantiomeric and Nonenantiomeric Anisotropic Circular Dichroism: The Lowest π → π* Excitation in Butadiene, Cyclohexadiene, and Methyl-Substituted Cyclohexadienes †

Hansen, Aage E., Bak, Keld L.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 227 KB

english, 2000

27

LaO + : A Diatomic Cation with a Sizable Proton Affinity upon Generation of the LaOH 2+ Dication

Schröder, Detlef, Schwarz, Helmut, Harvey, Jeremy N.

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 46 KB

english, 2000

28

Ab Initio Study of the Structural and Electronic Properties of a Real Size MoS 2 Slab: Mo 27 S 54

Li, Yong-Wang, Pang, Xian-Yong, Delmon, Bernard

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 152 KB

english, 2000

29

Ab Initio Study on the Mechanism of the Reactions of the Nitrate Radical with Haloalkenes: 1,2-Dichloroethene, 1,1-Dichloroethene, Trichloroethene, and Tetrachloroethene

Pérez-Casany, M. Pilar, Nebot-Gil, Ignacio, Sánchez-Marín, José

Journal:

Journal of Physical Chemistry A

Year:

2000

Language:

english

File:

PDF, 100 KB

english, 2000

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