Volume 117; Issue 9

Journal of Physical Chemistry A

Volume 117; Issue 9

1

Signature of Singlet Open-Shell Character on the Optically Allowed Singlet Excitation Energy and Singlet–Triplet Energy Gap

Minami, Takuya, Ito, Soichi, Nakano, Masayoshi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 627 KB

english, 2013

2

Structure and Reactivity of Thiazolium Azo Dyes: UV–Visible, Resonance Raman, NMR, and Computational Studies of the Reaction Mechanism in Alkaline Solution

Abbott, Laurence C., Batchelor, Stephen N., Moore, John N.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.85 MB

english, 2013

3

Bonding Quandary in the [Cu 3 S 2 ] 3+ Core: Insights from the Analysis of Domain Averaged Fermi Holes and the Local Spin

Ponec, Robert, Ramos-Cordoba, Eloy, Salvador, Pedro

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.81 MB

english, 2013

4

Predicting Temperature-Dependent Solid Vapor Pressures of Explosives and Related Compounds Using a Quantum Mechanical Continuum Solvation Model

Alnemrat, Sufian, Hooper, Joseph P.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.58 MB

english, 2013

5

Synthesis, Microwave Spectrum, and Conformational Properties of 2-Fluoroethyl Azide (FCH 2 CH 2 N 3 )

Samdal, Svein, Møllendal, Harald, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 229 KB

english, 2013

6

Phenol Formation in Gamma Radiolysis of Aqueous Benzene Solution with Sodium Hypochlorite

Takeda, Kazuhiko, Nagano, Koki

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 757 KB

english, 2013

7

Effects of Postannealing on the Photoluminescence Properties of Coprecipitated Nanocrystalline BaFCl:Sm 3+

Liu, Zhiqiang, Stevens-Kalceff, Marion A., Riesen, Hans

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.09 MB

english, 2013

8

A Detailed Look at the Reaction Mechanisms of Substituted Carbenes with Water

Gómez, Sara, Guerra, Doris, López, José G., Toro-Labbé, Alejandro, Restrepo, Albeiro

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.17 MB

english, 2013

9

Tuning Photophysical Properties and Improving Nonlinear Absorption of Pt(II) Diimine Complexes with Extended π-Conjugation in the Acetylide Ligands

Liu, Rui, Azenkeng, Alexander, Zhou, Dapeng, Li, Yuhao, Glusac, Ksenija D., Sun, Wenfang

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.84 MB

english, 2013

10

Extended Nature of the Molecular Dipole of Hydrogen-Bonded Water

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 407 KB

english, 2013

11

Near-Infrared Laser Induced Conformational Change of Alanine in Low-Temperature Matrixes and the Tunneling Lifetime of Its Conformer VI

Bazsó, Gábor, Najbauer, Eszter E., Magyarfalvi, Gábor, Tarczay, György

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.50 MB

english, 2013

12

Photothermal Tautomerization of a UV Sunscreen (4- tert -Butyl-4′-methoxydibenzoylmethane) in Acetonitrile Studied by Steady-State and Laser Flash Photolysis

Yamaji, Minoru, Kida, Mayumi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 579 KB

english, 2013

13

Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C 2+ Cation

Shi, Deheng, Niu, Xianghong, Sun, Jinfeng, Zhu, Zunlue

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 600 KB

english, 2013

14

Kinetics and Mechanism of the Thermal Decomposition of Sodium Percarbonate: Role of the Surface Product Layer

Wada, Takeshi, Koga, Nobuyoshi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.74 MB

english, 2013

15

Investigation of Astatine(III) Hydrolyzed Species: Experiments and Relativistic Calculations

Champion, Julie, Sabatié-Gogova, Andréa, Bassal, Fadel, Ayed, Tahra, Alliot, Cyrille, Galland, Nicolas, Montavon, Gilles

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 859 KB

english, 2013

16

Quasiclassical Trajectory and Statistical Quantum Calculations for the C + OH → CO + H Reaction on the First Excited 1 2 A″ Potential Energy Surface

Jorfi, M., González-Lezana, T., Zanchet, A., Honvault, P., Bussery-Honvault, B.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.56 MB

english, 2013

17

Kinetics of Heterogeneous Reaction of Ozone with Linoleic Acid and its Dependence on Temperature, Physical State, RH, and Ozone Concentration

Zeng, Guang, Holladay, Sara, Langlois, Danielle, Zhang, Yunhong, Liu, Yong

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.33 MB

english, 2013

18

Ab Initio Kinetics for the Decomposition of Hydroxybutyl and Butoxy Radicals of n -Butanol

Zhang, Peng, Klippenstein, Stephen J., Law, Chung K.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.59 MB

english, 2013

19

Photoelectron and Electron Momentum Spectroscopy of Tetrahydrofuran from a Molecular Dynamical Perspective

Shojaei, S. H. Reza, Morini, Filippo, Deleuze, Michael S.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 5.20 MB

english, 2013

20

Conformations and CH/π Interactions in Aliphatic Alkynes and Alkenes

Holme, Alf, Børve, Knut J., Sæthre, Leif J., Thomas, T. Darrah

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.45 MB

english, 2013

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