Volume 113; Issue 20

Journal of Physical Chemistry A

Volume 113; Issue 20

1

Nanosecond Time-Resolved and Steady-State Infrared Studies of Photoinduced Decomposition of TATB at Ambient and Elevated Pressure

Glascoe, Elizabeth A., Zaug, Joseph M., Armstrong, Michael R., Crowhurst, Jonathan C., Grant, Christian D., Fried, Laurence E.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.81 MB

english, 2009

2

A New Polymorph of N , N ′-Dimethylurea Characterized by X-ray Diffraction and First-Principles Lattice Dynamics Calculations

Martins, David. M. S., Spanswick, Christopher K., Middlemiss, Derek S., Abbas, Nasir, Pulham, Colin R., Morrison, Carole A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 667 KB

english, 2009

3

Periodic Trends and Index of Boron Lewis Acidity

Plumley, Joshua A., Evanseck, Jeffrey D.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 607 KB

english, 2009

4

Photoinduced Electron Transfer in Porphyrin- and Fullerene/Porphyrin-Based Rotaxanes as Studied by Time-Resolved EPR Spectroscopy

Jakob, Manuela, Berg, Alexander, Rubin, Roy, Levanon, Haim, Li, Ke, Schuster, David I.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 537 KB

english, 2009

5

Synthesis, Microwave Spectrum, and Conformational Equilibrium of Propa-1,2-dienethiol (H 2 CCCHSH)

Møllendal, Harald, Khater, Brahim, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 243 KB

english, 2009

6

Investigation of Low-Lying States of Oxygen Molecule via Second-Order Multireference Perturbation Theory: A State-Specific Approach

Chattopadhyay, Sudip, Mahapatra, Uttam Sinha, Chaudhuri, Rajat K.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.01 MB

english, 2009

7

Spin-Polarized Structural, Electronic, and Magnetic Properties of Diluted Magnetic Semiconductors Cd 1− x Mn x S and Cd 1− x Mn x Se in Zinc Blende Phase

Nazir, S., Ikram, N., Tanveer, M., Shaukat, A., Saeed, Y., Reshak, Ali Hussain

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.69 MB

english, 2009

8

OH-Initiated Degradation of Unsaturated Esters in the Atmosphere: Kinetics in the Temperature Range of 287−313 K

Blanco, María B., Bejan, Iustinian, Barnes, Ian, Wiesen, Peter, Teruel, Mariano A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 269 KB

english, 2009

9

Estimations of Global Warming Potentials from Computational Chemistry Calculations for CH 2 F 2 and Other Fluorinated Methyl Species Verified by Comparison to Experiment

Blowers, Paul, Hollingshead, Kyle

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 391 KB

english, 2009

10

Polynomial-Time-Scaling Quantum Dynamics with Time-Dependent Quantum Monte Carlo

Christov, Ivan P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 536 KB

english, 2009

11

Photoinduced Bond Dissociation of 4-Methylcoumarin Derivatives in Solution Studied by Laser Flash Photolysis and DFT Calculations

Yamaji, Minoru, Nozaki, Koichi, Allonas, Xavier, Nakajima, Satoru, Tero-Kubota, Shozo, Marciniak, Bronislaw

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 485 KB

english, 2009

12

Theoretical Study of Elementary Steps in the Reactions between Aluminum and Teflon Fragments under Combustive Environments

Losada, Martin, Chaudhuri, Santanu

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.64 MB

english, 2009

13

First Principles Investigation of H Addition and Abstraction Reactions on Doped Aluminum Clusters

Henry, David J., Varano, Adrian, Yarovsky, Irene

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.69 MB

english, 2009

14

Understanding Solvent Effects on Luminescent Properties of a Triple Fluorescent ESIPT Compound and Application for White Light Emission

Sun, Wenhao, Li, Shayu, Hu, Rui, Qian, Yan, Wang, Shuangqing, Yang, Guoqiang

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.91 MB

english, 2009

15

Methyl t -Butyl Ether and Methyl Trimethylsilyl Ether Ions Dissociate near Their Ionization Thresholds: A TPES, TPEPICO, RRKM, and G3 Investigation

Rennie, Emma E., Cooper, Louise, Shpinkova, Larisa G., Holland, David M. P., Shaw, David A., Guest, Martyn F., Mayer, Paul M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 517 KB

english, 2009

16

Deciphering the NMR Fingerprints of the Disordered System with Quantum Chemical Studies

Ling, Yan, Zhang, Yong

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.19 MB

english, 2009

17

Conformation-Specific Pathways of β-Alanine: A Vacuum Ultraviolet Photoionization and Theoretical Study

Zhang, Lidong, Pan, Yang, Guo, Huijun, Zhang, Taichang, Sheng, Liusi, Qi, Fei, Lo, Po-Kam, Lau, Kai-Chung

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.68 MB

english, 2009

18

Blue Light Emitting Ir(III) Compounds for OLEDs - New Insights into Ancillary Ligand Effects on the Emitting Triplet State

Rausch, Andreas F., Thompson, Mark E., Yersin, Hartmut

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 186 KB

english, 2009

19

Rearrangements of [C 6 H 7 Si] + Cations. A Radiochemical and Quantum Chemical Study

Ignatyev, Igor S., Sundius, Tom, Kochina, T. A., Avrorin, V. V., Sinotova, E. N.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 919 KB

english, 2009

20

Messenger-Tagging Electrosprayed Ions: Vibrational Spectroscopy of Suberate Dianions

Goebbert, Daniel J., Wende, Torsten, Bergmann, Risshu, Meijer, Gerard, Asmis, Knut R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.25 MB

english, 2009

21

A Computational Study of Electronic and Spectroscopic Properties of Formic Acid Dimer Isotopologues

Mališ, M., Matanović, I., Došlić, N.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.89 MB

english, 2009

22

Interaction of Hydrated Protons with Trioctylphosphine Oxide: NMR and Theoretical Study

Kříž, Jaroslav, Dybal, Jiří, Makrlík, Emanuel, Budka, Jan, Vaňura, Petr

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.75 MB

english, 2009

23

Fluorinated Boroxin-Based Anion Receptors for Lithium Ion Batteries: Fluoride Anion Binding, Ab Initio Calculations, and Ionic Conductivity Studies

Nair, Nanditha G., Blanco, Mario, West, William, Weise, F. Christoph, Greenbaum, Steve, Reddy, V. Prakash

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.90 MB

english, 2009

24

Valence-Bond/Coherent-States Approach to the Charge Equilibration Model I. Valence-Bond Models for Diatomic Molecules

Morales, Jorge A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 554 KB

english, 2009

25

Effect of Cage Charges on Multiphoton Absorptions: First-Principles Study on Metallofullerenes Sc 2 C 2 @C 68 and Sc 3 N@C 68

Cheng, W.-D., Hu, H., Wu, D.-S., Wang, J.-Y., Huang, S.-P., Xe, Z., Zhang, H.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.45 MB

english, 2009

26

Low Power Visible-to-UV Upconversion

Singh-Rachford, Tanya N., Castellano, Felix N.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.47 MB

english, 2009

27

Electron Super-Rich Radicals. III. On the Peculiar Behavior of the Aminodihydroxymethyl Radical in the Gas Phase

Gregersen, Joshua A., Hao, Changtong, Tureček, František

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.86 MB

english, 2009

28

Theoretical Investigation of the Reaction of CF 3 CHFOCH 3 with OH Radical

Sun, Hao, Gong, Hongwei, Pan, Xiumei, Hao, Lizhu, Sun, ChiaChung, Wang, Rongshun, Huang, Xuri

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 462 KB

english, 2009

29

Computational Study on the Photophysics of Protonated Benzene

Rode, Michal F., Sobolewski, Andrzej L., Dedonder, Claude, Jouvet, Christophe, Dopfer, Otto

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.52 MB

english, 2009