Volume 110; Issue 33

Journal of Physical Chemistry A

Volume 110; Issue 33

1

Relative Energy and Structural Differences of Axial and Equatorial 1-Fluoro-1-silacyclohexane

Favero, Laura B., Velino, Biagio, Caminati, Walther, Árnason, Ingvar, Kvaran, Ágúst

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 78 KB

english, 2006

2

Explicit Dynamical Electron−Proton Correlation in the Nuclear−Electronic Orbital Framework

Swalina, Chet, Pak, Michael V., Chakraborty, Arindam, Hammes-Schiffer, Sharon

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 107 KB

english, 2006

3

SAC and SAC−CI Calculations of Excitation and Circular Dichroism Spectra of Straight-Chain and Cyclic Dichalcogens

Seino, Junji, Honda, Yasushi, Hada, Masahiko, Nakatsuji, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 203 KB

english, 2006

4

Magnitude and Directionality of the Interaction Energy of the Aliphatic CH/π Interaction: Significant Difference from Hydrogen Bond

Tsuzuki, Seiji, Honda, Kazumasa, Uchimaru, Tadafumi, Mikami, Masuhiro, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 88 KB

english, 2006

5

A Computational Study on π and σ Modes of Metal Ion Binding to Heteroaromatics (CH) 5- m X m and (CH) 6- m X m (X = N and P): Contrasting Preferences Between Nitrogen- and Phosphorous-Substituted Rings †

Vijay, Dolly, Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

6

Theoretical Determination of the Rate Constant for OH Hydrogen Abstraction from Toluene

Uc, Víctor H., Alvarez-Idaboy, J. Raúl, Galano, Annia, García-Cruz, Isidoro, Vivier-Bunge, Annik

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

7

DFT and Experimental Examination of the Oxidation/Reduction of a Thiol-Substituted Carotenoid with Gold versus Glassy Carbon Electrodes

Gao, Yunlong, Focsan, A. Ligia, Li, Yuan Yuan, Kispert, Lowell D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 322 KB

english, 2006

8

Infrared Spectra of M(OH) 1,2,3 (M = Mn, Fe, Co, Ni) Molecules in Solid Argon and the Character of First Row Transition Metal Hydroxide Bonding

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 226 KB

english, 2006

9

Relativistic DFT Studies of Dehydrogenation of Methane by Pt Cationic Clusters: Cooperative Effect of Bimetallic Clusters

Xia, Fei, Cao, Zexing

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 470 KB

english, 2006

10

Early Excited State Dynamics of 6-Styryl-Substituted Pyrylium Salts Exhibiting Dual Fluorescence

Pigliucci, Anatolio, Nikolov, Peter, Rehaman, Abdul, Gagliardi, Laura, Cramer, Christopher J., Vauthey, Eric

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 244 KB

english, 2006

11

Topology of Charge Density of Flucytosine and Related Molecules and Characteristics of their Bond Charge Distributions

Murgich, Juan, Franco, Héctor J., San-Blas, Gioconda

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 858 KB

english, 2006

12

Vibronic Structure in the S 1 −S 0 Transition of Jet-Cooled Dibenzofuran

Baba, Masaaki, Mori, Koichi, Yamawaki, Michiru, Akita, Kumi, Ito, Masahide, Kasahara, Shunji, Yamanaka, Takaya

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 132 KB

english, 2006

13

Oligothiophene Catenanes and Knots: A Theoretical Study

Fomine, Serguei, Guadarrama, Patricia

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 524 KB

english, 2006

14

Emission Spectra and Electronic Energy Levels of the Rotational Isomers of Pyridinecarboxaldehyde Vapors

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 183 KB

english, 2006

15

A Computational Study on the Kinetics and Mechanism for the Unimolecular Decomposition of o -Nitrotoluene

Chen, S. C., Xu, S. C., Diau, E., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 328 KB

english, 2006

16

Asymmetric Top Rotors in Electric Fields. II. Influence of Internal Torsions in Molecular Beam Deflection Experiments

Antoine, R., El Rahim, M. Abd, Broyer, M., Rayane, D., Dugourd, Ph.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 203 KB

english, 2006

17

Infrared Spectra and Intensities of the H 2 O and N 2 Complexes in the Range of the ν 1 - and ν 3 -Bands of Water

Kuma, Susumu, Slipchenko, Mikhail N., Kuyanov, Kirill E., Momose, Takamasa, Vilesov, Andrey F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 125 KB

english, 2006

18

Polar Effects and Structural Variation in 4-Substituted 1-Phenylbicyclo[2.2.2]octane Derivatives: A Quantum Chemical Study

Campanelli, Anna Rita, Domenicano, Aldo, Ramondo, Fabio

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 118 KB

english, 2006

19

Solid-State 25 Mg NMR Spectroscopic and Computational Studies of Organic Compounds. Square-Pyramidal Magnesium(II) Ions in Aqua(magnesium) Phthalocyanine and Chlorophyll a

Wong, Alan, Ida, Ramsey, Mo, Xin, Gan, Zhehong, Poh, Jennifer, Wu, Gang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 163 KB

english, 2006

20

Amine−Hydrogen Halide Complexes: Experimental Electric Dipole Moments and a Theoretical Decomposition of Dipole Moments and Binding Energies

Brauer, Carolyn S., Craddock, Matthew B., Kilian, Jacob, Grumstrup, Erik M., Orilall, M. Christopher, Mo, Yirong, Gao, Jiali, Leopold, Kenneth R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 135 KB

english, 2006

21

Infrared Spectra of the CH 3 −MX, CH 2 MHX, and CH⋮MH 2 X - Complexes Formed by Reaction of Methyl Halides with Laser-ablated Group 5 Metal Atoms

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 300 KB

english, 2006

22

Clar's Sextet Rule Is a Consequence of the σ-Electron Framework

Maksić, Zvonimir B., Barić, Danijela, Müller, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 187 KB

english, 2006

23

Theoretical and Experimental Analysis of Ammonia Ionic Clusters Produced by 252 Cf Fragment Impact on an NH 3 Ice Target

Fernandez-Lima, F. A., Ponciano, C. R., Chaer Nascimento, M. A., da Silveira, E. F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 228 KB

english, 2006

24

The Heats of Formation of Diazene, Hydrazine, N 2 H 3+ , N 2 H 5+ , N 2 H, and N 2 H 3 and the Methyl Derivatives CH 3 NNH, CH 3 NNCH 3 , and CH 3 HNNHCH 3

Matus, Myrna H., Arduengo, Anthony J., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 96 KB

english, 2006