Volume 107; Issue 11

Journal of Physical Chemistry A

Volume 107; Issue 11

1

Rapid Estimation of Zero-Point Energies of Molecules Using Hartree−Fock Atomic Partial Charges

Ruzsinszky, Adrienn, Kristyán, Sándor, Margitfalvi, József L., Csonka, Gábor I.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 49 KB

english, 2003

2

Identification of a Surface Alkylperoxy Radical in the Photocatalytic Oxidation of Acetone/O 2 over TiO 2

Attwood, Anna L., Edwards, John L., Rowlands, Christopher C., Murphy, Damien M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 58 KB

english, 2003

3

S 1 → S n and S 2 → S n Absorption of Azulene: Femtosecond Transient Spectra and Excited State Calculations

Foggi, Paolo, Neuwahl, Frederik V. R., Moroni, Laura, Salvi, Pier Remigio

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 129 KB

english, 2003

4

Oxidation of Nitrite by Peroxynitrous Acid

Maurer, Patrick, Thomas, Chris F., Kissner, Reinhard, Rüegger, Heinz, Greter, Oswald, Röthlisberger, Ursula, Koppenol, Willem H.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 82 KB

english, 2003

5

Density Functional Theory Calculations of the Electron Paramagnetic Resonance Parameters for VO 2+ Complexes

Saladino, Alexander C., Larsen, Sarah C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 100 KB

english, 2003

6

Synergy in the Autoxidation of S(IV) Inhibited by Phenolic Compounds

Pasiuk-Bronikowska, Wanda, Bronikowski, Tadeusz, Ulejczyk, Marek

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 119 KB

english, 2003

7

Luminescent Polymer Containing the Eu(III) Complex Having Fast Radiation Rate and High Emission Quantum Efficiency

Hasegawa, Yasuchika, Yamamuro, Masaki, Wada, Yuji, Kanehisa, Nobuko, Kai, Yasushi, Yanagida, Shozo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 136 KB

english, 2003

8

The Fenton Reaction. Dependence of the Rate on pH

Kremer, Mordechai L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 132 KB

english, 2003

9

Kinetics of the Reaction of C 2 Cl 3 with Cl 2

Kostina, Sofya A., Bryukov, Mikhail G., Shestov, Alexander A., Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 44 KB

english, 2003

10

Thermodynamic Investigation on Self-Association of Alcohols in Carbon Tetrachloride by FT-NMR Spectroscopy

Shekaari, Hemayat, Modarress, Hamid, Hadipour, Naser

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 82 KB

english, 2003

11

Mercury Monoxide: A Systematic Investigation of Its Ground Electronic State

Shepler, Benjamin C., Peterson, Kirk A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 84 KB

english, 2003

12

Raman, Infrared, and Surface-Enhanced Raman Spectroscopy in Combination with ab Initio and Density Functional Theory Calculations on 10-Isopropyl-10 H -phenothiazine-5-oxide

Bolboaca, M., Iliescu, T., Paizs, Cs., Irimie, F. D., Kiefer, W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 129 KB

english, 2003

13

Trimerization of Ethyne: Growth and Evolution of Ring Currents in the Formation of the Benzene Ring

Havenith, Remco W. A., Fowler, Patrick W., Jenneskens, Leonardus W., Steiner, Erich

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 226 KB

english, 2003

14

Analyses of Nucleation Rates from Molecular Dynamics Simulations. II. Weight Functions, Generation of Stochastic Times, and Realistic Uncertainties

Jacob, E. Jean, Bartell, Lawrence S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 124 KB

english, 2003

15

Electronic Structure of C 5 N 2 , C 6 N 2 , and Isoelectronic Molecules

Chuchev, K., BelBruno, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 79 KB

english, 2003

16

Gas-Phase Flow and Diffusion Analysis of the Droplet-Train/Flow-Reactor Technique for the Mass-Accommodation Processes

Morita, Akihiro, Sugiyama, Masakazu, Koda, Seiichiro

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 209 KB

english, 2003

17

On the Electronic Structure of [1Fe] Fe−S Complexes from Anionic Photoelectron Spectroscopy

Yang, Xin, Wang, Xue-Bin, Fu, You-Jun, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 138 KB

english, 2003

18

Salt-Bridge Transition State for the Charge Separation Co(H 2 O) 42+ → CoOH(H 2 O) 2+ + H 3 O +

Beyer, Martin K., Metz, Ricardo B.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 77 KB

english, 2003

19

Comment on “Initiation and Abstraction Reactions in the Pyrolysis of Acetone” 1

Cawood, Charles N., Furue, Hiroshi, Mousavipour, S. Hosein, Pacey, Philip D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 6 KB

english, 2003

20

Molecular Geometry of Monomeric and Dimeric Yttrium Trichloride from Gas-Phase Electron Diffraction and Quantum Chemical Calculations

Réffy, Balázs, Marsden, Colin J., Hargittai, Magdolna

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

21

Midinfrared and Quantum-Chemical Study of the Structure, Conformation, and Isomerization of the Unstable CH 3 CH 2 OCN Molecule

Pasinszki, Tibor, Havasi, Balázs, Kovács, Attila

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

22

Combined Matrix-Isolation FT-IR and Theoretical Study of the Intrinsic Tautomeric, Vibrational, and H-Bonding Properties of N4-Methoxycytosine

Ramaekers, Riet, Dehaen, Wim, Adamowicz, Ludwik, Maes, Guido

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 242 KB

english, 2003

23

Gaussian-3 Molecular Orbital Study of the Reaction of Boron with Methylamine and the Decomposition Paths of the Reaction Products

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 110 KB

english, 2003

24

New Approach for Determining the Conformational Features of Pseudorotating Ring Molecules Utilizing Calculated and Measured NMR Spin−Spin Coupling Constants

Wu, Anan, Cremer, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 584 KB

english, 2003

25

Gas Phase Generation of HCCCS and CCCHS Radicals from Anionic Precursors. The Rearrangement of CCCHS to HCCCS. A Joint Experimental and Theoretical Study

Peppe, Salvatore, Dua, Suresh, McAnoy, Andrew M., Bowie, John H.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 153 KB

english, 2003

26

Analysis of the Pyramidalization of the Peptide Group Nitrogen: Implications for Molecular Mechanics Energy Functions

Mannfors, Berit E., Mirkin, Noemi G., Palmo, Kim, Krimm, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 108 KB

english, 2003

27

Exploration of the Laser-Assisted Clustering and Reactivity of Trimethylaluminum with and without NH 3

Demchuk, Alexander, Simpson, Steven, Koplitz, Brent

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 633 KB

english, 2003

28

Resonant Ionization Using IR Light: A New Tool To Study the Spectroscopy and Dynamics of Gas-Phase Molecules and Clusters

von Helden, Gert, van Heijnsbergen, Deniz, Meijer, Gerard

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 466 KB

english, 2003

29

Theoretical Study of Two-Photon Absorption Properties of a Series of Double-Layer Paracyclophane Derivatives

Zhou, Xin, Ren, Ai-Min, Feng, Ji-Kang, Liu, Xiao-Juan

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 195 KB

english, 2003

30

Ab Initio/RRKM Study of the Potential Energy Surface of Triplet Ethylene and Product Branching Ratios of the C( 3 P) + CH 4 Reaction

Kim, Gap-Sue, Nguyen, Thanh Lam, Mebel, Alexander M., Lin, Sheng H., Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 181 KB

english, 2003

31

Formation and Decay of an Aromatic Vinyl Cation in Supercritical CF 3 H

Arita, Toshihiko, Kajimoto, Okitsugu

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 99 KB

english, 2003