Volume 109; Issue 20

Journal of Physical Chemistry A

Volume 109; Issue 20

1

Optimization and Application of Lithium Parameters for the Reactive Force Field, ReaxFF

Han, Sang Soo, van Duin, Adri C. T., Goddard, William A., Lee, Hyuck Mo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 277 KB

english, 2005

2

Photolysis and OH-Initiated Oxidation of Glycolaldehyde under Atmospheric Conditions

Magneron, I., Mellouki, A., Le Bras, G., Moortgat, G. K., Horowitz, A., Wirtz, K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 139 KB

english, 2005

3

Are the Local Electrophilicity Descriptors Reliable Indicators of Global Electrophilicity Trends?

Roy, Ram Kinkar, Usha, V., Paulovič, Jozef, Hirao, Kimihiko

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 60 KB

english, 2005

4

Singlet Excited-State Dynamics of 5-Fluorocytosine and Cytosine: An Experimental and Computational Study

Blancafort, Lluís, Cohen, Boiko, Hare, Patrick M., Kohler, Bern, Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 82 KB

english, 2005

5

Structure and Binding Energy of Anion−π and Cation−π Complexes: A Comparison of MP2, RI-MP2, DFT, and DF-DFT Methods

Quiñonero, David, Garau, Carolina, Frontera, Antonio, Ballester, Pablo, Costa, Antoni, Deyà, Pere M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 190 KB

english, 2005

6

Products and Mechanisms of the Reaction of Oleic Acid with Ozone and Nitrate Radical

Hung, Hui-Ming, Katrib, Yasmine, Martin, Scot T.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 7.35 MB

english, 2005

7

Structures, Energetics, and Vibrational Spectra of H 2 O 2 ···(H 2 O) n , n = 1−6 Clusters: Ab Initio Quantum Chemical Investigations

Kulkarni, Anant D., Pathak, Rajeev K., Bartolotti, Libero J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 395 KB

english, 2005

8

Tautomerism of Sterically Hindered Schiff Bases. Deuterium Isotope Effects on 13 C Chemical Shifts

Filarowski, A., Koll, A., Rospenk, M., Krol-Starzomska, I., Hansen, P. E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 192 KB

english, 2005

9

Atmospheric Pressure Coated-Wall Flow-Tube Study of Acetone Adsorption on Ice

Bartels-Rausch, Thorsten, Huthwelker, Thomas, Gäggeler, Heinz W., Ammann, Markus

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 407 KB

english, 2005

10

Photoelectron Imaging of Hydrated Carbon Dioxide Cluster Anions

Surber, Eric, Mabbs, Richard, Habteyes, Terefe, Sanov, Andrei

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 251 KB

english, 2005

11

Calculations of Vibrational Energy Levels by Using a Hybrid ab Initio and DFT Quartic Force Field: Application to Acetonitrile

Begue, D., Carbonniere, P., Pouchan, C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 72 KB

english, 2005

12

Matrix Isolation Investigation of the Photochemical Reaction of Benzene with CrCl 2 O 2 and OVCl 3

Hoops, Michael D., Ault, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 168 KB

english, 2005

13

Structure, Stability, and NMR Properties of Lower Fullerenes C 38 −C 50 and Azafullerene C 44 N 6

Sun,, Nicklaus, Marc C., Xie, Rui-hua

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 162 KB

english, 2005

14

Dialane Anion: Three-Center Two-Electron or Two-Center One-Electron Bonded

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 72 KB

english, 2005

15

Dual Control Mechanism in a Belousov−Zhabotinskii (B−Z) Oscillator with Glucose and Oxalic Acid as a Double Substrate

Rastogi, R. P., Chand, Prem, Pandey, Manoj K., Das, Mukul

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 299 KB

english, 2005

16

New Type of Bonding Formed from an Overlap between π Aromatic and π* CO Molecular Orbitals Stabilizes the Coexistence in One Molecule of the Ionic and Neutral meso-Ionic Forms of Imidazopyridine

Hoffmann, Marcin, Plutecka, Agnieszka, Rychlewska, Urszula, Kucybala, Zdzislaw, Paczkowski, Jerzy, Pyszka, Ilona

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 308 KB

english, 2005

17

Electronic Spectroscopy of C 2 in Solid Rare Gas Matrixes

Fiedler, Steven L., Vaskonen, Kari J., Eloranta, Jussi M., Kunttu, Henrik M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 85 KB

english, 2005

18

Unimolecular Rate Constants for HX or DX Elimination (X = F, Cl) from Chemically Activated CF 3 CH 2 CH 2 Cl, C 2 H 5 CH 2 Cl, and C 2 D 5 CH 2 Cl: Threshold Energies for HF and HCl Elimination

Ferguson, J. D., Johnson, N. L., Kekenes-Huskey, P. M., Everett, W. C., Heard, G. L., Setser, D. W., Holmes, B. E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 167 KB

english, 2005

19

On the Use of Ligand Field Parameters in the Study of Coordinated Water Molecules in Eu 3+ Complexes

Albuquerque, R. Q., Freire, R. O., Malta, O. L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 132 KB

english, 2005

20

Combination of Ultrasound and Discarded Tire Rubber: Removal of Cr(III) from Aqueous Solution

Entezari, Mohammad H., Ghows, Narjes, Chamsaz, Mahmood

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 83 KB

english, 2005

21

What Ion Is Generated When Ionizing Acetonitrile?

de Petris, Giulia, Fornarini, Simonetta, Crestoni, Maria Elisa, Troiani, Anna, Mayer, Paul M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 45 KB

english, 2005

22

Observation and Rovibrational Analysis of the Intermolecular NH 3 Libration Band of H 3 N−HCN

Wugt Larsen, R., Hegelund, F., Nelander, B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 58 KB

english, 2005

23

Dynamics of Chloromethanes in Cryptophane-E Inclusion Complexes: A 2 H Solid-State NMR and X-ray Diffraction Study

Petrov, Oleg, Tošner, Zdeněk, Csöregh, Ingeborg, Kowalewski, Jozef, Sandström, Dick

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 295 KB

english, 2005

24

Isomer-Specific Spectroscopy and Conformational Isomerization Energetics of o- , m -, and p -Ethynylstyrenes

Selby, Talitha M., Clarkson, Jasper R., Mitchell, Diane, Fitzpatrick, James A. J., Lee, Hsiupu D., Pratt, David W., Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 306 KB

english, 2005

25

Ab Initio QM/MM Simulation of Ag + in 18.6% Aqueous Ammonia Solution: Structure and Dynamics Investigations

Armunanto, Ria, Schwenk, Christian F., Rode, Bernd M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 238 KB

english, 2005

26

Electron Attachment in Ice−HCl Clusters: An ab Initio Study

Li, Xifeng, Sanche, Léon, Rauk, Arvi, Armstrong, David

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 367 KB

english, 2005

27

Impact of Sulfur vs Oxygen on the Low-Lying Excited States of trans-p -Coumaric Acid and trans-p -Coumaric Thio Acid

Gromov, Evgeniy V., Burghardt, Irene, Köppel, Horst, Cederbaum, Lorenz S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 125 KB

english, 2005

28

Experimental and Theoretical Study of the Vibrational Spectra of Free 12-Crown-4

El-Azhary, A. A., Al-Kahtani, A. A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

29

Chemistry of Styrene (Water) n Clusters, n = 1−5: Spectroscopy and Structure of the Neutral Clusters, Deprotonation of Styrene Dimer Cation, and Implication to the Inhibition of Cationic Polymerization

Mahmoud, H., Germanenko, I. N., Wright, D., El-Shall, M. S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 257 KB

english, 2005