Volume 115; Issue 31

Journal of Physical Chemistry A

Volume 115; Issue 31

1

Third-Order Nonlinear Optical Properties of Open-Shell Supermolecular Systems Composed of Acetylene Linked Phenalenyl Radicals

Nakano, Masayoshi, Kishi, Ryohei, Yoneda, Kyohei, Inoue, Yudai, Inui, Tomoya, Shigeta, Yasuteru, Kubo, Takashi, Champagne, Benoît

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.24 MB

english, 2011

2

Kinetics of the Self Reaction of Cyclohexyl Radicals

Loginova, Ksenia A., Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 858 KB

english, 2011

3

Theoretical Investigation of Adsorption of Molecular Oxygen on Small Copper Clusters

Yuan, Xiuxiang, Liu, Liuxia, Wang, Xin, Yang, Mingli, Jackson, Koblar Alan, Jellinek, Julius

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.69 MB

english, 2011

4

2-Chloroethylisocyanate. Thermal Decomposition and Spectroscopic Properties

Martínez Córdoba, Gustavo A., Ramos, Luis A., Ulic, Sonia E., Jios, Jorge L., DellaVédova, Carlos O., Pepino, Julieta, Burgos Paci, Maxi A., Argüello, Gustavo A., Ge, Maofa, Beckers, Helmut, Willn

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

5

Morpholine-Phthalocyanine (Donor–Acceptor) Construct: Photoinduced Intramolecular Electron Transfer and Triplet Formation from its Charge Separation State

Zhang, Xian-Fu, Wang, Jing

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.75 MB

english, 2011

6

Computational Chemical Analysis of [FeFe] Hydrogenase H-Cluster Analogues To Discern Catalytically Relevant Features of the Natural Diatomic Ligand Configuration

Chang, Christopher H.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.27 MB

english, 2011

7

A Computational Study of the Oxidation of SO 2 to SO 3 by Gas-Phase Organic Oxidants

Kurtén, Theo, Lane, Joseph R., Jørgensen, Solvejg, Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.22 MB

english, 2011

8

Theoretical Investigation into the Structural, Thermochemical, and Electronic Properties of the Decathio[10]circulene

Napolion, Brian, Hagelberg, Frank, Huang, Ming-Ju, Watts, John D., Simeon, T. M., Vereen, Derricka, Walters, Wilbur L., Williams, Quinton L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.03 MB

english, 2011

9

Theoretical Study of 1,2-Hydride Shift Associated with the Isomerization of Glyceraldehyde to Dihydroxy Acetone by Lewis Acid Active Site Models

Assary, Rajeev S., Curtiss, Larry A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.82 MB

english, 2011

10

New Way of Describing Static and Dynamic Deformations of the Jahn–Teller Type in Ring Molecules

Zou, Wenli, Izotov, Dmitry, Cremer, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.58 MB

english, 2011

11

Magnetic Circular Dichroism and Absorption Spectra of Methylidyne in a Krypton Matrix

Harrison, Jeremy J., Williamson, Bryce E.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.36 MB

english, 2011

12

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Reactions of Tantalum Oxide Molecules with Methanol

Wang, Guanjun, Zhuang, Jia, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

13

Relativistic Effect on 77 Se NMR Chemical Shifts of Various Selenium Species in the Framework of Zeroth-Order Regular Approximation

Nakanishi, Waro, Hayashi, Satoko, Katsura, Yoshifumi, Hada, Masahiko

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

14

About the Barriers to Reaction of CCl 4 with HFeOH and FeCl 2

Ginovska-Pangovska, Bojana, Camaioni, Donald M., Dupuis, Michel

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

15

Isolated and Solvated Thioxanthone: A Photophysical Study

Rai-Constapel, Vidisha, Salzmann, Susanne, Marian, Christel M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.01 MB

english, 2011

16

Matrix Infrared Spectra and Density Functional Calculations of the H 2 CCN and H 2 CNC Radicals Produced from CH 3 CN

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.45 MB

english, 2011

17

Determination of the Rotational Diffusion Tensor of Porphycene by 13 C and 1 H Spin Relaxation Methods

Bernatowicz, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 932 KB

english, 2011

18

High-Accuracy Measurements of OH • Reaction Rate Constants and IR and UV Absorption Spectra: Ethanol and Partially Fluorinated Ethyl Alcohols

Orkin, Vladimir L., Khamaganov, Victor G., Martynova, Larissa E., Kurylo, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

19

Pure Rotational Spectrum and Ring Inversion Tunnelling of Silacyclobutane

van Wijngaarden, Jennifer, Chen, Ziqiu, van Dijk, Cody W., Sorensen, John L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.53 MB

english, 2011

20

Charge Saturation and Neutral Substitutions in Halomethanes and Their Group 14 Analogues

Wittmaack, Bernard K., Crigger, Chad, Guarino, Matthew, Donald, Kelling J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.77 MB

english, 2011

21

Probing Ultrafast Dynamics in Adenine With Mid-UV Four-Wave Mixing Spectroscopies

West, Brantley A., Womick, Jordan M., Moran, Andrew M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.39 MB

english, 2011

22

Physical Properties of Thallium–Tellurium Based Thermoelectric Compounds Using First-Principles Simulations

Tao, Xiaoma, Jund, Philippe, Viennois, Romain, Tédenac, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.68 MB

english, 2011