Volume 109; Issue 50

Journal of Physical Chemistry A

Volume 109; Issue 50

1

p-Difluorobenzene−Argon Ground State Intermolecular Potential Energy Surface†

Cagide Fajín, José Luis, Fernández, Berta, Felker, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 192 KB

english, 2005

2

Intermolecular Potential of the O2−O2 Dimer. An ab Initio Study and Comparison with Experiment†

Hernández-Lamoneda, Ramón, Bartolomei, Massimiliano, Hernández, Marta I., Campos-Martínez, José, Dayou, Fabrice

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 343 KB

english, 2005

3

Analysis of Local Anharmonicity Using Gaussian Model Potentials and Cartesian Oscillator Basis Sets: Example, HCN†

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 85 KB

english, 2005

4

An Efficient and Accurate Implementation of Centroid Molecular Dynamics Using a Gaussian Approximation†

Ka, Being J., Voth, Gregory A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

5

MX 3- Superhalogens (M = Be, Mg, Ca; X = Cl, Br): A Photoelectron Spectroscopic and ab Initio Theoretical Study †

Elliott, Ben M., Koyle, Eldon, Boldyrev, Alexander I., Wang, Xue-Bin, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 215 KB

english, 2005

6

Stable and Long-Lived Trianions in the Gas Phase †

Feuerbacher, Sven, Cederbaum, Lorenz S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 155 KB

english, 2005

7

Chemical Bonding in Si 52- and NaSi 5- via Photoelectron Spectroscopy and ab Initio Calculations †

Zubarev, Dmitry Yu., Boldyrev, Alexander I., Li, Xi, Cui, Li-Feng, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 399 KB

english, 2005

8

Direct Dynamics Trajectory Study of the Reaction of Formaldehyde Cation with D 2 : Vibrational and Zero-Point Energy Effects on Quasiclassical Trajectories †

Liu, Jianbo, Song, Kihyung, Hase, William L., Anderson, Scott L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 449 KB

english, 2005

9

Interactions in Open-Shell Clusters: Ab Initio Study of Pre-reactive Complex O( 3 P) + HCl †

Rode, Joanna E., Klos, Jacek, Rajchel, Lukasz, Szczesniak, Malgorzata M., Chalasinski, Grzegorz, Buchachenko, Alexei A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 538 KB

english, 2005

10

Solvent Effects on Interfacial Electron Transfer from Ru(4,4‘-dicarboxylic acid-2,2‘-bipyridine) 2 (NCS) 2 to Nanoparticulate TiO 2 : Spectroscopy and Solar Photoconversion †

Pollard, Jennifer A., Zhang, Dongshe, Downing, Jonathan A., Knorr, Fritz J., McHale, Jeanne L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 167 KB

english, 2005

11

Sequential Bond Energies of Fe + (CO 2 ) n , n = 1−5, Determined by Threshold Collision-Induced Dissociation and ab Initio Theory †

Armentrout, P. B., Koizumi, Hideya, MacKenna, Meghan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 259 KB

english, 2005

12

Cation−π Interactions with a Model for the Side Chain of Tryptophan: Structures and Absolute Binding Energies of Alkali Metal Cation−Indole Complexes †

Ruan, Chunhai, Yang, Zhibo, Hallowita, Nuwan, Rodgers, M. T.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 298 KB

english, 2005

13

Quantum Drude Oscillator Model for Describing the Interaction of Excess Electrons with Water Clusters: An Application to (H 2 O) 13- †

Sommerfeld, Thomas, Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 395 KB

english, 2005

14

Quasiresonance: Switching Internal Energy Transfer On and Off †

Ruiz, Antonia, Heller, Eric J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 303 KB

english, 2005

15

Stabilization of Very Rare Tautomers of 1-Methylcytosine by an Excess Electron †

Harańczyk, Maciej, Rak, Janusz, Gutowski, Maciej

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 280 KB

english, 2005

16

Quadratic Response Functions in a Second-Order Polarization Propagator Framework †

Olsen, Jeppe, Jørgensen, Poul, Helgaker, Trygve, Oddershede, Jens

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 97 KB

english, 2005

17

Mechanism of the Aminolysis of Methyl Benzoate: A Computational Study †

Galabov, Boris, Atanasov, Yasen, Ilieva, Sonia, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

18

Nucleation from a Supercooled Binary Mixture Studied by Crossed Polarizers †

Wilson, Peter W., Haymet, A. D. J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 82 KB

english, 2005

19

Autobiography of Jack Simons

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 17 KB

english, 2005

20

Complexation of the Carbonate, Nitrate, and Acetate Anions with the Uranyl Dication: Density Functional Studies with Relativistic Effective Core Potentials †

de Jong, Wibe A., Aprà, Edoardo, Windus, Theresa L., Nichols, Jeffrey A., Harrison, Robert J., Gutowski, Keith E., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 191 KB

english, 2005

21

Reappraisal of the Role of Size-Extensive Normalization for Multireference Coupled Cluster (MRCC) Theory Using General Model Space: A Valence Universal MRCC Approach †

Bera, Nabakumar, Ghosh, Subhasree, Mukherjee, Debashis, Chattopadhyay, Sudip

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 85 KB

english, 2005

22

Dissociation of Benzene Dication [C 6 H 6 ] 2+ : Exploring the Potential Energy Surface †

Anand, Smriti, Schlegel, H. Bernhard

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 357 KB

english, 2005

23

A General Nonlinear Expansion Form for Electronic Wave Functions †

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 272 KB

english, 2005

24

Molecular Dynamics of Complex Gas-Phase Reactive Systems by Time-Dependent Groups †

Salazar, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 230 KB

english, 2005

25

List of Publications by Jack Simons 1969 through 2005

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 66 KB

english, 2005

26

Derivation of Quantum Langevin Equation from an Explicit Molecule−Medium Treatment in Interaction Picture †

Datta, Sambhu N.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 65 KB

english, 2005

27

Electronic Structure Differences in ZrO 2 vs HfO 2†

Zheng, Weijun, Bowen, Kit H., Li, Jun, Da̧bkowska, Iwona, Gutowski, Maciej

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 70 KB

english, 2005

28

Length and Substituent-Scrambling Energies of Parent and Halogen-Substituted Conjugated Polyynes †

East, Allan L. L., Grittner, Kaleb L., Afzal, Ahsan I., Simpson, Alec G., Liebman, Joel F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 45 KB

english, 2005

29

Singlet−Triplet Splittings and Ground- and Excited-State Electron Affinities of Selected Cyanosilylenes, XSiCN (X = H, F, Cl, CH 3 , SiH 3 , CN) †,‡

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

30

Students, Postdoctoral Researchers, and Senior Collaborators of Jack Simons

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 5 KB

english, 2005

31

Negatively Charged Xanthine. I. Anions Formed by Canonical Isomers †

Berdys-Kochańska, Joanna, Kruszewski, Jerzy, Skurski, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 231 KB

english, 2005

32

A Tribute to Jack Simons

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 45 KB

english, 2005

33

Highly Compact Wave Functions for He-Like Systems †

Harris, Frank E., Smith, Vedene H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 52 KB

english, 2005

34

Photoelectron Spectra and Ion Chemistry of Imidazolide †

Gianola, Adam J., Ichino, Takatoshi, Hoenigman, Rebecca L., Kato, Shuji, Bierbaum, Veronica M., Lineberger, W. Carl

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 192 KB

english, 2005

35

Dynamics of Charge-Transfer-to-Solvent Precursor States in I - (water) n ( n = 3−10) Clusters Studied with Photoelectron Imaging †

Kammrath, Aster, Verlet, Jan R. R., Bragg, Arthur E., Griffin, Graham B., Neumark, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 346 KB

english, 2005

36

Ab Initio Electron Propagator Calculations on the Ionization Energies of Free Base Porphine, Magnesium Porphyrin, and Zinc Porphyrin †

Dolgounitcheva, O., Zakrzewski, V. G., Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 53 KB

english, 2005

37

Moment Analysis Method As Applied to the 2 S → 2 P Transition in Cryogenic Alkali Metal/Rare Gas Matrices †

Terrill Vosbein, Heidi A., Boatz, Jerry A., Kenney, John W.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 112 KB

english, 2005

38

Monoligated Monovalent Ni: the 3d Ni9 Manifold of States of NiCu and Comparison to the 3d 9 States of AlNi, NiH, NiCl, and NiF †

Rothschopf, Gretchen K., Morse, Michael D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

39

Temperature-Dependent Photoelectron Spectroscopy of Methyl Benzoate Anions: Observation of Steric Effect in o -Methyl Benzoate †

Woo, Hin-Koon, Wang, Xue-Bin, Kiran, Boggavarapu, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 309 KB

english, 2005

40

Infrared Spectrum and Structural Assignment of the Water Trimer Anion †

Hammer, N. I., Roscioli, J. R., Johnson, M. A., Myshakin, E. M., Jordan, K. D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 113 KB

english, 2005

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