Volume 116; Issue 21

Journal of Physical Chemistry A

Volume 116; Issue 21

1

Dynamics of the O( 3 P) + CH 4 → OH + CH 3 Reaction Is Similar To That of a Triatomic Reaction

Martínez, Rodrigo, Enríquez, Pedro A., Puyuelo, María P., González, Miguel

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.17 MB

english, 2012

2

Quasi-Classical Trajectory Study of the HO + CO → H + CO 2 Reaction on a New ab Initio Based Potential Energy Surface

Li, Jun, Xie, Changjian, Ma, Jianyi, Wang, Yimin, Dawes, Richard, Xie, Daiqian, Bowman, Joel M., Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.95 MB

english, 2012

3

Can QTAIM Topological Parameters Be a Measure of Hydrogen Bonding Strength?

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.88 MB

english, 2012

4

Competition and Interplay between σ-Hole and π-Hole Interactions: A Computational Study of 1:1 and 1:2 Complexes of Nitryl Halides (O 2 NX) with Ammonia

Solimannejad, Mohammad, Ramezani, Vahid, Trujillo, Cristina, Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 829 KB

english, 2012

5

Endohedral Beryllium Atoms in Germanium Clusters with Eight and Fewer Vertices: How Small Can a Cluster Be and Still Encapsulate a Central Atom?

Uţă, M. M., King, R. B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.61 MB

english, 2012

6

Chiroptical Spectroscopy of Surfactants

Polavarapu, Prasad L., Vijay, R.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 308 KB

english, 2012

7

Ligand Effects toward the Modulation of Magnetic Anisotropy and Design of Magnetic Systems with Desired Anisotropy Characteristics

Goswami, Tamal, Misra, Anirban

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.64 MB

english, 2012

8

Solid-State 13 C NMR Investigations of Cyclophanes: [2.2]Paracyclophane and 1,8-Dioxa[8](2,7)pyrenophane

Halling, Merrill D., Unikela, Kiran Sagar, Bodwell, Graham J., Grant, David M., Pugmire, Ronald J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.98 MB

english, 2012

9

Noise-Immune Cavity-Enhanced Optical Heterodyne Detection of HO 2 in the Near-Infrared Range

Bell, Claire L., van Helden, Jean-Pierre H., Blaikie, Tom P. J., Hancock, Gus, van Leeuwen, Nicola J., Peverall, Robert, Ritchie, Grant A. D.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.05 MB

english, 2012

10

Tetrahelix Conformations and Transformation Pathways in Pt 1 Pd 12 Clusters

Pacheco-Contreras, Rafael, Dessens-Félix, Maribel, Borbón-González, Dora J., Paz-Borbón, L. Oliver, Johnston, Roy L., Schön, J. Christian, Posada-Amarillas, Alvaro

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.62 MB

english, 2012

11

Effect of pH on the Photophysical and Redox Properties of a Ruthenium(II) Mixed Chelate Derived from Imidazole-4,5-dicarboxylic Acid and 2,2′-Bipyridine: An Experimental and Theoretical Investigation

Das, Shyamal, Saha, Debasish, Karmakar, Srikanta, Baitalik, Sujoy

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.88 MB

english, 2012

12

Highly Fluorescent Slipped-Cofacial Phthalocyanine Dimer as a Shallow Inclusion Complex with α-Cyclodextrin

Morisue, Mitsuhiko, Ueda, Shun, Kurasawa, Masaki, Naito, Masanobu, Kuroda, Yasuhisa

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 416 KB

english, 2012

13

Detailed Product Analysis during Low- and Intermediate-Temperature Oxidation of Ethylcyclohexane

Husson, B., Herbinet, O., Glaude, P. A., Ahmed, S. S., Battin-Leclerc, F.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 6.15 MB

english, 2012

14

Triplet Excimers of Fluoroquinolones in Aqueous Media

Cuquerella, M. Consuelo, Andreu, Inmaculada, Soldevila, Sonia, Bosca, Francisco

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.67 MB

english, 2012

15

High-Pressure Rate Rules for Alkyl + O 2 Reactions. 2. The Isomerization, Cyclic Ether Formation, and β-Scission Reactions of Hydroperoxy Alkyl Radicals

Villano, Stephanie M., Huynh, Lam K., Carstensen, Hans-Heinrich, Dean, Anthony M.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.45 MB

english, 2012

16

Time-Resolved Studies of Charge Recombination in the Pyrene/TCNQ Charge-Transfer Crystal: Evidence for Tunneling

Dillon, Robert J., Bardeen, Christopher J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.00 MB

english, 2012

17

Surface-Catalyzed Chlorine and Nitrogen Activation: Mechanisms for the Heterogeneous Formation of ClNO, NO, NO 2 , HONO, and N 2 O from HNO 3 and HCl on Aluminum Oxide Particle Surfaces

Rubasinghege, Gayan, Grassian, Vicki H.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.61 MB

english, 2012

18

Impact of Gd 3+ on DNP of [1- 13 C]Pyruvate Doped with Trityl OX063, BDPA, or 4-Oxo-TEMPO

Lumata, Lloyd, Merritt, Matthew E., Malloy, Craig R., Sherry, A. Dean, Kovacs, Zoltan

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.39 MB

english, 2012

19

Hydration of the Bisulfate Ion: Atmospheric Implications

Husar, Devon E., Temelso, Berhane, Ashworth, Alexa L., Shields, George C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.57 MB

english, 2012

20

Structural and Electronic Properties of Reduced Transition Metal Oxide Clusters, M 4 O 10 and M 4 O 10– (M = Cr, W), from Photoelectron Spectroscopy and Quantum Chemical Calculations

Li, Shenggang, Zhai, Hua-Jin, Wang, Lai-Sheng, Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.84 MB

english, 2012

21

Investigation of Spin–Flip Reactions of Zr + CH 3 CN by Relativistic Density Functional Theory

Li, Qiang, Chen, Xian-Yang, Qiu, Yi-Xiang, Wang, Shu-Guang

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.06 MB

english, 2012

22

Rational Design of High-Spin Biradicaloids in the Isobenzofulvene and Isobenzoheptafulvene Series

Snyder, Gary J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.07 MB

english, 2012

23

Gas-Phase Kinetics Study of Reaction of OH Radical with CH 3 NHNH 2 by Second-Order Multireference Perturbation Theory

Sun, Hongyan, Zhang, Peng, Law, Chung K.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.65 MB

english, 2012

24

Photodissociation Dynamics of Gaseous CpCo(CO) 2 and Ligand Exchange Reactions of CpCoH 2 with C 3 H 4 , C 3 H 6 , and NH 3

Oana, Melania, Nakatsuka, Yumiko, Albert, Daniel R., Davis, H. Floyd

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.69 MB

english, 2012

25

Computational Studies of Nonstoichiometric Sodium Auride Clusters

Lin, Ying-Chan, Sundholm, Dage

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.85 MB

english, 2012

26

Atmospheric Chemistry of Ethyl Propionate

Andersen, Vibeke F., Ørnsø, Kristian B., Jørgensen, Solvejg, Nielsen, Ole John, Johnson, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.61 MB

english, 2012

27

Insights into the Unusual Barrierless Reaction between Two Closed Shell Molecules, (CH 3 ) 2 S + F 2 , and Its H 2 S + F 2 Analogue: Role of Recoupled Pair Bonding

Leiding, Jeff, Woon, David E., Dunning, Thom H.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.75 MB

english, 2012

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