Volume 116; Issue 12

Journal of Physical Chemistry A

Volume 116; Issue 12

1

Radical Cations of Branched Alkanes in Solutions: Time-Resolved Magnetic Field Effect and Quantum Chemical Studies

Potashov, Pavel A., Borovkov, Vsevolod I., Shchegoleva, Lyudmila N., Gritsan, Nina P., Bagryansky, Victor A., Molin, Yuriy N.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 608 KB

english, 2012

2

Photoelectron Spectroscopy of Anilinide and Acidity of Aniline

Wren, Scott W., Vogelhuber, Kristen M., Ichino, Takatoshi, Stanton, John F., Lineberger, W. Carl

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1003 KB

english, 2012

3

Analysis of the Rotational Structure in the High-Resolution Infrared Spectrum of trans-Hexatriene-1-13C1: A Semiexperimental Equilibrium Structure for the C6 Backbone of trans-Hexatriene

Craig, Norman C., Tian, Hengfeng, Blake, Thomas A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.36 MB

english, 2012

4

Ion Size Influence on the Ar Solvation Shells of M + –C 6 F 6 Clusters (M = Na, K, Rb, Cs)

Albertí, M., Lago, N. Faginas

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.37 MB

english, 2012

5

Quantification of Local Hydration at the Surface of Biomolecules Using Dual-Fluorescence Labels

Pivovarenko, Vasyl G., Zamotaiev, Oleksandr M., Shvadchak, Volodymyr V., Postupalenko, Viktoriia Y., Klymchenko, Andrey S., Mély, Yves

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.76 MB

english, 2012

6

Effects of Ethynyl Substituents on the Electronic Structure of Cyclobutadiene

Thompson, Stephanie J., Emmert, Frank Lee, Slipchenko, Lyudmila V.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.12 MB

english, 2012

7

Characterization of the Temporary Anion States on Perfluoroalkanes via Stabilized Koopmans’ Theorem in Long-Range Corrected Density Functional Theory

Cheng, Hsiu-Yao, Chen, Chi-Wei, Huang, Chia-Hau

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.29 MB

english, 2012

8

Potential Energy Surface and Matrix Isolation FT-IR Study of Isoleucine

Boeckx, Bram, Nelissen, Wouter, Maes, Guido

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.80 MB

english, 2012

9

CAl 2 Be 32– and Its Salt Complex LiCAl 2 Be 3– : Anionic Global Minima with Planar Pentacoordinate Carbon

Wu, Yan-Bo, Duan, Yan, Lu, Hai-Gang, Li, Si-Dian

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.96 MB

english, 2012

10

Electron Energy Loss Spectra and Overestimation of Inelastic Mean Free Paths in Many-Pole Models

Bourke, Jay D., Chantler, Christopher T.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.17 MB

english, 2012

11

Chemical Dynamics Simulations of X – + CH 3 Y → XCH 3 + Y – Gas-Phase S N 2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms

Manikandan, Paranjothy, Zhang, Jiaxu, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.76 MB

english, 2012

12

Participation of Xenon Guest in Hydrogen Bond Network of β-Hydroquinone Crystal

Ilczyszyn, Marek, Selent, Marcin, Ilczyszyn, Maria M.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.02 MB

english, 2012

13

Structure and Dynamics of P,N-Containing Heterocycles and Their Metal Complexes in Solution

Latypov, Shamil K., Strelnik, Anna G., Ignatieva, Svetlana N., Hey-Hawkins, Evamarie, Balueva, Anna S., Karasik, Andrey A., Sinyashin, Oleg G.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.38 MB

english, 2012

14

Computational Study on Reaction Mechanisms and Kinetics of RNCN (R = H, F, Cl, Br, CH 3 ) Radicals with NO

Chen, Hui-Lung, Wu, Sheng-ke, Lu, Yu-Huan

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 931 KB

english, 2012

15

Structural and Thermochemical Chemisorption of CO 2 on Li 4+ x (Si 1– x Al x )O 4 and Li 4– x (Si 1– x V x )O 4 Solid Solution

Ortiz-Landeros, José, Gómez-Yáñez, Carlos, Palacios-Romero, Luis M., Lima, Enrique, Pfeiffer, Heriberto

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.85 MB

english, 2012

16

Co + -Assisted Decomposition of h 6- Acetone and d 6- Acetone: Acquisition of Reaction Rate Constants and Dynamics of the Dissociative Mechanism

Villarroel, Otsmar J., Laboren, Ivanna E., Bellert, Darrin J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.80 MB

english, 2012

17

Vibrationally Resolved LIF Spectrum of Tertiary Methylcyclohexoxy Radical

Wu, Qijun, Liang, Gaiting, Zu, Lily, Fang, Weihai

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 903 KB

english, 2012

18

Substituent Effects on the Nonradical Reactivity of 4-Dehydropyridinium Cation

Jankiewicz, Bartłomiej J., Gao, Jinshan, Reece, Jennifer N., Vinueza, Nelson R., Narra, Padmaja, Nash, John J., Kenttämaa, Hilkka I.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 518 KB

english, 2012

19

On the Gas-Phase Co + -Mediated Oxidation of Ethane by N 2 O: A Mechanistic Study

Zhao, Lianming, Lu, Xiaoqing, Li, Yuanyuan, Chen, Juan, Guo, Wenyue

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.46 MB

english, 2012

20

Mechanistic and Kinetic Study of CF 3 CH═CH 2 + OH Reaction

Zhang, Yunju, Sun, Jingyu, Chao, Kai, Sun, Hao, Wang, Fang, Tang, ShuWei, Pan, Xiumei, Zhang, Jingping, Wang, Rongshun

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 975 KB

english, 2012

21

A ( T – P ) Phase Diagram of Hydrogen Storage on (N 4 C 3 H) 6 Li 6

Das, Ranjita, Chattaraj, Pratim Kumar

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.88 MB

english, 2012

22

Thermal Rearrangements of 1-Ethynyl-2-methylcyclopropane: A Computational Study

Bozkaya, Uğur, Özkan, l̇lker

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.14 MB

english, 2012

23

On the Photomagnetism of Nitronyl Nitroxide, Imino Nitroxide, and Verdazyl-Substituted Azobenzene

Datta, Sambhu N., Pal, Arun K., Hansda, Shekhar, Latif, Iqbal A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

24

Electronic Structure and Reactivity of Cobalt Oxide Dimers and Their Hexacarbonyl Complexes: A Density Functional Study

Uzunova, Ellie L., Mikosch, Hans

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.38 MB

english, 2012

25

Time-Resolved Fourier Transform Emission Spectroscopy of He/CH 4 in a Positive Column Discharge

Civiš, Svatopluk, Kubelík, Petr, Ferus, Martin

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.35 MB

english, 2012

26

Density Functional Theory and ab Initio Studies of the Structure and Energetics of Digallium Tetraoxide, Ga 2 O 4 , in the Gas Phase

Seeburrun, Neelum, Abdallah, Hassan H., Ramasami, Ponnadurai

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.91 MB

english, 2012

27

Superior Performance of Range-Separated Hybrid Functionals for Describing σ* ← σ UV–Vis Signatures of Three-Electron Two-Center Anions

Dupont, Céline, Dumont, Élise, Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.19 MB

english, 2012

28

Vapor Phase Infrared Spectroscopy and Ab Initio Fundamental Anharmonic Frequencies of Ammonia Borane

Sams, Robert L., Xantheas, Sotiris S., Blake, Thomas A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 914 KB

english, 2012

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