Volume 110; Issue 35

Journal of Physical Chemistry A

Volume 110; Issue 35

1

Pointers toward the Occurrence of C−F···F−C Interaction: Experimental Charge Density Analysis of 1-(4-Fluorophenyl)-3,6,6-trimethyl-2-phenyl-1,5,6,7-tetrahydro-4 H- indol-4-one and 1-(4-Fluorophenyl)-6-methoxy-2-phenyl-1,2,3,4-tetrahydroisoquinoline

Chopra, Deepak, Cameron, T. S., Ferrara, Joseph D., Guru Row, Tayur N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 852 KB

english, 2006

2

Dynamics in Supercooled Ionic Organic Liquids and Mode Coupling Theory Analysis

Li, Jie, Wang, Irene, Fruchey, Kendall, Fayer, Michael D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

3

Interaction Energy of a Water Molecule with a Single-Layer Graphitic Surface Modeled by Hydrogen- and Fluorine-Terminated Clusters

Sudiarta, I. Wayan, Geldart, D. J. Wallace

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 78 KB

english, 2006

4

Structure, Vibrational Spectrum, and Ring Puckering Barrier of Cyclobutane

Blake, Thomas A., Xantheas, Sotiris S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 90 KB

english, 2006

5

Computational Study of Pharmacophores: β-Lactams

Novak, Igor, Chua, Pei Juan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 56 KB

english, 2006

6

Characteristics of Multiple N,O Bonds

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 142 KB

english, 2006

7

Photophysical Properties of Near-Infrared-Emitting Ln(III) Complexes with 1-(9-Anthryl)-4,4,4-trifluoro-1,3-butandione (Ln = Nd and Er)

Nah, Min-Kook, Cho, Hyung-Gook, Kwon, Hyun-Jung, Kim, Yeong-Joon, Park, Changmoon, Kim, Hwan Kyu, Kang, Jun-Gill

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 139 KB

english, 2006

8

Quasi-Classical Trajectory Calculations Analyzing the Reactivity and Dynamics of Asymmetric Stretch Mode Excitations of Methane in the H + CH 4 Reaction

Rangel, Cipriano, Corchado, José C., Espinosa-García, Joaquín

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 320 KB

english, 2006

9

On the Reactive Uptake of Gaseous Compounds by Organic-Coated Aqueous Aerosols: Theoretical Analysis and Application to the Heterogeneous Hydrolysis of N 2 O 5

Anttila, Tatu, Kiendler-Scharr, Astrid, Tillmann, Ralf, Mentel, Thomas F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 251 KB

english, 2006

10

Computational Studies on Stable Triplet States of Heteroacetylenes and the Effects of Halogen Substituents

Cheng, Mu-Jeng, Cheng, Hsin-Mei, Chu, San-Yan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 95 KB

english, 2006

11

Assessment of Density Functionals for π Systems: Energy Differences between Cumulenes and Poly-ynes; Proton Affinities, Bond Length Alternation, and Torsional Potentials of Conjugated Polyenes; and Proton Affinities of Conjugated Shiff Bases

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 149 KB

english, 2006

12

Thermal Lens Spectroscopy in Cryogenic Solutions: Analysis and Comparison of Intensities in CH 4 −N 2 and CH 4 −Ar Liquid Solutions

Lopez-Calvo, Alfredo, Manzanares, Carlos E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 169 KB

english, 2006

13

Electronic Absorption Spectra of the Protonated Polyacetylenes H 2 C n H + ( n = 4, 6, 8) in Neon Matrixes

Batalov, Anton, Fulara, Jan, Shnitko, Ivan, Maier, John P.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 98 KB

english, 2006

14

Br 2 Production from the Heterogeneous Reaction of Gas-Phase OH with Aqueous Salt Solutions: Impacts of Acidity, Halide Concentration, and Organic Surfactants

Frinak, Elizabeth K., Abbatt, Jonathan P. D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 173 KB

english, 2006

15

Contrasting Products in the Reactions of Cr, Mo, and W Atoms with H 2 O 2 : Argon Matrix Infrared Spectra and Theoretical Calculations

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 240 KB

english, 2006

16

Minimum-Error Method for Scattering Problems in Quantum Mechanics: Two Stable and Efficient Implementations

Temel, Burcin, Mills, Greg, Metiu, Horia

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 120 KB

english, 2006

17

Measurement of Effective Knudsen Diffusion Coefficients for Powder Beds Used in Heterogeneous Uptake Experiments

Boulter, James E., Marschall, Jochen

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 372 KB

english, 2006

18

Reactions of Group 3 Transition Metal Atoms with CS 2 and OCS: Matrix Isolation Infrared Spectra and Density-Functional Calculations of SMCS, SM-(η 2 -CS), SMCO, and SM-(η 2 -CO) in Solid Argon

Baker, Alexander B., Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 314 KB

english, 2006

19

Gas-Phase Acidities and O−H Bond Dissociation Enthalpies of Phenol, 3-Methylphenol, 2,4,6-Trimethylphenol, and Ethanoic Acid

Angel, Laurence A., Ervin, Kent M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 321 KB

english, 2006

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