Volume 107; Issue 48

Journal of Physical Chemistry A

Volume 107; Issue 48

1

Photophysics of Some Disubstituted Indoles and Their Involvements in Photoinduced Electron Transfer Reactions

Pal, S. K., Bhattacharya, T., Misra, T., Saini, R. D., Ganguly, T.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 171 KB

english, 2003

2

Chemical Reactivity Profiles of Two Selected Polychlorinated Biphenyls

Parthasarathi, R., Padmanabhan, J., Subramanian, V., Maiti, B., Chattaraj, P. K.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 210 KB

english, 2003

3

Solvated Succinate Dianion: Structures, Electron Binding Energies, and Dyson Orbitals

Kambalapalli, Srikanth, Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 620 KB

english, 2003

4

Kinetics of the Reaction of the CCl 2 Biradical with Molecular Chlorine

Kostina, Sofya A., Shestov, Alexander A., Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 52 KB

english, 2003

5

Cooperativity in Amide Hydrogen Bonding Chains. Relation between Energy, Position, and H-Bond Chain Length in Peptide and Protein Folding Models

Kobko, Nadya, Dannenberg, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 331 KB

english, 2003

6

Effects of Hydrogen Bonding on the Acidity of Uracil

Di Laudo, Mariana, Whittleton, Sarah R., Wetmore, Stacey D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 114 KB

english, 2003

7

Photoinduced Electron Transfer in Bianthryl and Cyanobianthryl in Solution: The Case for a High-Frequency Intramolecular Reaction Coordinate

Kovalenko, S. A., Pérez Lustres, J. L., Ernsting, N. P., Rettig, W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 148 KB

english, 2003

8

Is the Cation/π Interaction in Alkaline-Earth-Metal Dication/Benzene Complexes a Covalent Interaction?

Tsuzuki, Seiji, Uchimaru, Tadafumi, Mikami, Masuhiro

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 66 KB

english, 2003

9

Valence Bond Formulations of the Identity Hydrogen Abstraction Reaction, X • + H−X‘ → X−H + X‘ • , with Reactantlike and Productlike Complexes

Harcourt, Richard D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 81 KB

english, 2003

10

Hydrogen and Oxygen Adsorption on Rh n ( n = 1−6) Clusters

Mainardi, Daniela S., Balbuena, Perla B.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 483 KB

english, 2003

11

Fluctuation-Dissipation Theorem for Chemical Reactions near a Critical Point

Baird, James K., Kim, Yeong Woo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 26 KB

english, 2003

12

The Spectroscopic Consequences of C−H···π H-Bonding: C 6 H 6 −(C 4 H 2 ) n Clusters with n = 1 and 2

Ramos, Christopher, Winter, Paul R., Stearns, Jaime A., Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 129 KB

english, 2003

13

Kinetics of CCN Radical Reactions with a Series of Normal Alkanes

Zhu, Zhiqiang, Zhang, Zhiqiang, Huang, Cunshun, Pei, Linsen, Chen, Congxiang, Chen, Yang

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 57 KB

english, 2003

14

Chemistry in Stringland: One-Dimensional Complexes of Main-Group Metal Ions with the Ligands NC 2 n X (X = N, CH; n = 0, 1, 2, 3)

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 92 KB

english, 2003

15

Addition Reactions of 1 D and 3 P Atomic Oxygen with Acetylene. Potential Energy Surfaces and Stability of the Primary Products. Is Oxirene Only a Triplet Molecule? A Theoretical Study

Girard, Yvan, Chaquin, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 203 KB

english, 2003

16

Guided Ion Beam and Ab Initio Studies of Platinum Chloride Cations

Liyanage, R., Styles, M. L., O'Hai, R. A. J., Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

17

Calculations of Site-Specific CO Stretching Frequencies for Copper Carbonyls with the “Near Spectroscopic Accuracy”: CO Interaction with Cu + /MFI

Bludský, Ota, Šilhan, Martin, Nachtigallová, Dana, Nachtigall, Petr

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 171 KB

english, 2003

18

A Nonparametrized Ab Initio Determination of the Heat of Formation of Hydroxylamine, NH 2 OH

Feller, David, Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 75 KB

english, 2003

19

Interactions between Neutral Molecules and Ca 2+ : An Assessment of Theoretical Procedures

Corral, Inés, Mó, Otilia, Yáñez, Manuel, Scott, Anthony P., Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 70 KB

english, 2003

20

Direct ab Initio Dynamics Study of the Reaction of the Hydrogen Atom with Formyl Chloride

Li, Qian Shu, Luo, Qiong

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 128 KB

english, 2003

21

Improved Formulas for the Calculation of the Electrostatic Contribution to the Intermolecular Interaction Energy from Multipolar Expansion of the Electronic Distribution

Piquemal, Jean-Philip, Gresh, Nohad, Giessner-Prettre, Claude

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 220 KB

english, 2003

22

Computational Study of Aluminum Chloride Activation for Toluene Chlorination

Spencer, S. R., Zhang, M., Lund, C. R. F.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 222 KB

english, 2003

23

Stockholders Charge Partitioning Technique. A Reliable Electron Population Analysis Scheme to Predict Intramolecular Reactivity Sequence

Roy, Ram Kinkar

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 91 KB

english, 2003

24

Dynamics of CHFClBr and CDFClBr Inside a Thiomethylated Cryptophane, Studied by 19 F− 1 H CSA-DD Cross-Correlated Relaxation and 2 H Quadrupolar Relaxation Measurements

Crassous, Jeanne, Hediger, Sabine

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 162 KB

english, 2003

25

Correlation of the Vibrational Spectra of Isotopomers: Theory and Application

Wu, Anan, Cremer, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 98 KB

english, 2003

26

Effects of Temperature and Ionic Strength on the Rate and Equilibrium Constants for the Reaction I •aq + I -aq ↔ I 2•-aq

Liu, Yong, Sheaffer, Ramona L., Barker, John R.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 97 KB

english, 2003

27

Time-Dependent Raman Analysis of Metal-to-Ligand Charge Transfer Excited States: Application to Radiative and NonRadiative Decay

Thompson, Darla Graff, Schoonover, Jon R., Timpson, Cliff J., Meyer, Thomas J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 157 KB

english, 2003

28

Thiophosgene, A Molecule Tailor-Made for Testing Fundamental Theoretical Concepts of Radiationless Transitions: Intramolecular Dynamics of S 1 Cl 2 CS

Fujiwara, Takashige, Moule, David C., Lim, Edward C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 112 KB

english, 2003

29

Spectroscopic Studies of Model Carbonyl Compounds in CO 2 : Evidence for Cooperative C−H···O Interactions

Blatchford, Marc A., Raveendran, Poovathinthodiyil, Wallen, Scott L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 275 KB

english, 2003

30

Structure and Dynamics of the Cd 2+ Ion in Aqueous Solution: Ab Initio QM/MM Molecular Dynamics Simulation

Kritayakornupong, Chinapong, Plankensteiner, Kristof, Rode, Bernd M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 98 KB

english, 2003

31

Prediction of Solvent Effects on Vibrational Absorption Intensities and Raman Activities in Solution within the Polarizable Continuum Model: A Study on Push−Pull Molecules

Corni, Stefano, Cappelli, Chiara, Del Zoppo, Mirella, Tomasi, Jacopo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 172 KB

english, 2003

32

Structure and Thermodynamics of the Tin Dichloride DimerA Computational Study

Levy, Jack B., Jancsó, Gábor, Hargittai, Magdolna

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 68 KB

english, 2003

33

Aromaticity vs Stoichiometry

Fishtik, Ilie, Datta, Ravindra

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 65 KB

english, 2003

34

In Pursuit of the Elusive Bond-Stretch Isomers by ab Initio MethodsBenzocyclobutene, Benzo[1,2:4,5]dicyclobutadiene, and Some Related Substituted Systems

Despotović, Ines, Eckert-Maksić, Mirjana, Maksić, Zvonimir B., Smith, David M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003