Volume 109; Issue 47

Journal of Physical Chemistry A

Volume 109; Issue 47

1

Comparative Density Functional Theory Study on Thiacalix[4]arene Binding Modes for Zn2+ and Cu2+

Suwattanamala, A., Magalhães, A. L., Gomes, J. A. N. F.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 1.00 MB

english, 2005

2

Mechanism for the Gas-Phase Reaction between Formaldehyde and Hydroperoxyl Radical. A Theoretical Study

Anglada, Josep M., Domingo, Victor M.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 420 KB

english, 2005

3

Infrared Spectra and Structures for Group 4 Dihydroxide and Tetrahydroxide Molecules

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 443 KB

english, 2005

4

Comment on “Accurate Experimental Values for the Free Energies of Hydration of H + , OH - , and H 3 O + ”

Camaioni, Donald M., Schwerdtfeger, Christine A.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 83 KB

english, 2005

5

Quantum Chemical and Master Equation Studies of the Methyl Vinyl Carbonyl Oxides Formed in Isoprene Ozonolysis

Kuwata, Keith T., Valin, Lukas C., Converse, Amber D.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 895 KB

english, 2005

6

Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions

Zheng, Xiaobo, Blowers, Paul

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 419 KB

english, 2005

7

Probing the Low-Barrier Hydrogen Bond in Hydrogen Maleate in the Gas Phase: A Photoelectron Spectroscopy and ab Initio Study

Woo, Hin-Koon, Wang, Xue-Bin, Wang, Lai-Sheng, Lau, Kai-Chung

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 130 KB

english, 2005

8

A Theoretical Study of the Mechanism of Phosphine-Catalyzed Hydroalkoxylation of Methyl Vinyl Ketone

Wang, Xin, Li, Shuhua, Jiang, Yuansheng

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 304 KB

english, 2005

9

Unimolecular Rate Constants, Kinetic Isotope Effects and Threshold Energies for FH and FD Elimination from CF 3 CHFCH 3 and CF 3 CHFCD 3

Holmes, Doug A., Holmes, Bert E.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 126 KB

english, 2005

10

Vibrational and Rotational Distributions of the CH(A 2 Δ) Product of the C 2 H + O( 3 P) Reaction Studied by Fourier Transform Visible (FTVIS) Emission Spectroscopy

Chikan, Viktor, Leone, Stephen. R.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 203 KB

english, 2005

11

Energy of the Quasi-Free Electron in Supercritical Krypton near the Critical Point

Li, Luxi, Evans, C. M., Findley, G. L.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 89 KB

english, 2005

12

Ab Initio Study of Complexes with Two Cations as N−H Donors to F - : Structures and Spin−Spin Coupling Constants across N−H−F Hydrogen Bonds

Del Bene, Janet E., Elguero, José

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 120 KB

english, 2005

13

Local Aromaticity of the Lowest-Lying Singlet States of [ n ]Acenes ( n = 6−9)

Poater, Jordi, Bofill, Josep M., Alemany, Pere, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 187 KB

english, 2005

14

Characterizing Hydrogen Bonding and Proton Transfer in 2:1 FH:NH 3 and FH:Collidine Complexes through One- and Two-Bond Spin−Spin Coupling Constants across Hydrogen Bonds

Del Bene, Janet E., Elguero, José

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 190 KB

english, 2005

15

Probe Molecule Spectroscopy of NaCl Aerosol Particle Surfaces

Woods, Ephraim, Morris, Stephen F., Wivagg, Carl N., Healy, Lauren E.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 120 KB

english, 2005

16

Rotationally Resolved Absorption Cross Sections of Formaldehyde in the 28100−28500 cm -1 (351−356 nm) Spectral Region: Implications for in Situ LIF Measurements

Co, Dick T., Hanisco, Thomas F., Anderson, James G., Keutsch, Frank N.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 321 KB

english, 2005

17

Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization.

Matta, Chérif F., Hernández-Trujillo, Jesús

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 9 KB

english, 2005

18

p K a of Acetate in Water: A Computational Study

Gao, Daqing, Svoronos, Paris, Wong, Peter K., Maddalena, Deborah, Hwang, Junwoong, Walker, Hughton

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 106 KB

english, 2005

19

Ab Initio Investigation of the Electronic and Geometric Structure of Magnesium Diboride, MgB 2

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 548 KB

english, 2005

20

Triradicals

Krylov, Anna I.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 180 KB

english, 2005

21

Energy Transfer within Zn-Porphyrin Dendrimers: Study of the Singlet−Singlet Annihilation Kinetics

Larsen, Jane, Brüggemann, Ben, Polívka, Tomáš, Sundström, Villy, Åkesson, Eva, Sly, Joseph, Crossley, Maxwell J.

Journal:

Journal of Physical Chemistry A

Année:

2005

Langue:

english

Fichier:

PDF, 1.65 MB

english, 2005