Volume 115; Issue 24

Journal of Physical Chemistry A

Volume 115; Issue 24

1

Theoretical Unimolecular Kinetics for CH4 + M ⇄ CH3 + H + M in Eight Baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4

Jasper, Ahren W., Miller, James A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.43 MB

english, 2011

2

Activation Parameters Derived From a Temperature Dependent Large Amplitude ac Voltammetric Study of the Electrode Kinetics of the Cp2M0/+ Redox Couples (M = Fe, Co) at a Glassy Carbon Electrode

Bullock, John P., Mashkina, Elena, Bond, Alan M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.28 MB

english, 2011

3

Pressure Effect on the Nonradiative Process of Thioflavin-T

Amdursky, Nadav, Gepshtein, Rinat, Erez, Yuval, Koifman, Naum, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.75 MB

english, 2011

4

Vibrational Spectra and Structure of Cyclopentane and its Isotopomers

Ocola, Esther J., Bauman, Leslie E., Laane, Jaan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.37 MB

english, 2011

5

Rate Constants for the Reactions between OH and Perfluorinated Alkenes

Orkin, Vladimir L., Poskrebyshev, Gregory A., Kurylo, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 986 KB

english, 2011

6

Shapes of Sulfur, Oxygen, and Nitrogen Mustards

Nadas, Janos, Zhang, Xiaohua, Hay, Benjamin P.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.02 MB

english, 2011

7

Revisiting Fluorenone Photophysics via Dipolar Fluorenone Derivatives

Estrada, Leandro A., Yarnell, James E., Neckers, Douglas C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.09 MB

english, 2011

8

DFT Studies on a High Energy Density Cage Compound 4-Trinitroethyl-2,6,8,10,12-pentanitrohezaazaisowurtzitane

Zhang, Jian-ying, Du, Hong-chen, Wang, Fang, Gong, Xue-dong, Huang, Yin-sheng

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.83 MB

english, 2011

9

Designing Novel Materials through Functionalization of Carbon Nanotubes for Application in Nuclear Waste Management: Speciation of Uranyl

Sundararajan, Mahesh, Ghosh, Swapan K

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.01 MB

english, 2011

10

Structural and Spectral Properties of 4-Bromo-1-naphthyl Chalcones: A Quantum Chemical Study

Nithya, R., Santhanamoorthi, N., Kolandaivel, P., Senthilkumar, K.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.89 MB

english, 2011

11

Substituent Effects on the Intramolecular Charge Transfer and Fluorescence of Bimetallic Platinum Complexes

Zhao, Guang-Jiu, Yu, Fabiao, Zhang, Ming-Xing, Northrop, Brian H., Yang, Haibo, Han, Ke-Li, Stang, Peter J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.20 MB

english, 2011

12

Theoretical Studies on Reactions of the Stabilized H 2 COO with HO 2 and the HO 2 ···H 2 O Complex

Long, Bo, Tan, Xing-feng, Long, Zheng-wen, Wang, Yi-bo, Ren, Da-sen, Zhang, Wei-jun

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.56 MB

english, 2011

13

A Room-Temperature Fluorescence Study of Organofullerenes: cis -1 Bisadduct with Unusual Blue-Shifted Emissions

Li, Zong-Jun, Yang, Wei-Wei, Gao, Xiang

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.78 MB

english, 2011

14

Photoelectron Imaging and Theoretical Studies of Silver Monohalides AgX – (X = Cl, Br, I) and AuCl –

Wu, Xia, Xie, Hua, Qin, Zhengbo, Tan, Kai, Tang, Zichao, Lu, Xin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.54 MB

english, 2011

15

Vibrational Spectroscopy of N -Methyliminodiacetic Acid (MIDA)-Protected Boronate Ester: Examination of the B–N Dative Bond

Reinemann, Dana N., Wright, Ashley M., Wolfe, Jonathan D., Tschumper, Gregory S., Hammer, Nathan I.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.66 MB

english, 2011

16

Bonding Nature and Vibrational Signatures of Oxirane:(Water) n =1–3 . Assessment of the Performance of the Dispersion-Corrected DFT Methods Compared to the ab initio Results and Fourier Transform Infrared Experimental Data

Cirtog, M., Alikhani, M. E., Madebène, B., Soulard, P., Asselin, P., Tremblay, B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

17

Activation Energy Distributions Predicted by Dispersive Kinetic Models for Nucleation and Denucleation: Anomalous Diffusion Resulting from Quantization

Skrdla, Peter J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.29 MB

english, 2011

18

Recoupled-Pair Bonding and 4-Electron 3-Center Bonding Units

Harcourt, Richard D.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 964 KB

english, 2011

19

Electron Spin Multiplicities of Transition-Metal Aromatic Radicals and Ions: M[C 6 (CH 3 ) 6 ] and M + [(C 6 (CH 3 ) 6 ] (M = Ti, V, and Co)

Lee, Jung Sup, Lei, Yuxiu, Yang, Dong-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 972 KB

english, 2011

20

Structure of the [M + H – H 2 O] + Ion from Tetraglycine: A Revisit by Means of Density Functional Theory and Isotope Labeling

Verkerk, Udo H., Zhao, Junfang, Van Stipdonk, Michael J., Bythell, Benjamin J., Oomens, Jos, Hopkinson, Alan C., Siu, K.W. Michael

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 800 KB

english, 2011

21

A Density Functional Theory and Quantum Theory of Atoms-in-Molecules Analysis of the Stability of Ni(II) Complexes of Some Amino Alcohol Ligands

Varadwaj, Pradeep R., Cukrowski, Ignacy, Perry, Christopher B., Marques, Helder M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.59 MB

english, 2011

22

Aromatic Character of Polycyclic π Systems Formed by Fusion of Two or More Rings of the Same Size

Sekine, Rika, Nakagami, Yuto, Aihara, Jun-ichi

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

23

An Exact Stoichiometric Representation of the Resonance Energy

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.17 MB

english, 2011

24

Features of Ar Solvation Shells in Neutral and Ionic Clustering: The Competitive Role of Two-Body and Many-Body Interactions

Albertí, Margarita, Pirani, Fernando

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.71 MB

english, 2011

25

Hydrodynamic Interpretation on the Rotational Diffusion of Peroxylamine Disulfonate Solute Dissolved in Room Temperature Ionic Liquids As Studied by Electron Paramagnetic Resonance Spectroscopy

Miyake, Yusuke, Akai, Nobuyuki, Kawai, Akio, Shibuya, Kazuhiko

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.43 MB

english, 2011

26

Are Uncatalyzed Bromate Oscillators Truly Gas-Free?

Szabo, Erik, Adamčíková, Lubica, Ševčík, Peter

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.69 MB

english, 2011

27

Structural Origin and Energy Transfer Processes of 1.8 μm Emission in Tm 3+ Doped Germanate Glasses

Xu, Rongrong, Tian, Ying, Hu, Lili, Zhang, Junjie

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.20 MB

english, 2011

28

Kinetics of the Reversible Reaction of CO 2 (aq) with Ammonia in Aqueous Solution

Wang, Xiaoguang, Conway, William, Fernandes, Debra, Lawrance, Geoffrey, Burns, Robert, Puxty, Graeme, Maeder, Marcel

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.75 MB

english, 2011

29

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

Mujika, J. I., Ruipérez, F., Infante, I., Ugalde, J. M., Exley, C., Lopez, X.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.46 MB

english, 2011

30

Spatial Distributions and Interstellar Reaction Processes

Neill, Justin L., Steber, Amanda L., Muckle, Matt T., Zaleski, Daniel P., Lattanzi, Valerio, Spezzano, Silvia, McCarthy, Michael C., Remijan, Anthony J., Friedel, Douglas N., Widicus Weaver, Susanna L

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.70 MB

english, 2011

31

The Electronic Spectra of the Sandwich Stacked PFBT: A Theoretical Study

Wang, Jing, Gu, Jiande, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.31 MB

english, 2011

32

Empirical Correlation Methods for Temporary Anions

Sommerfeld, Thomas, Weber, Rebecca J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

33

Comparison of Hydrated Hydroperoxide Anion (HOO – )(H 2 O) n Clusters with Alkaline Hydrogen Peroxide (HOOH)(OH – )(H 2 O) n −1 Clusters, n = 1–8, 20: An ab Initio Study

Anick, David J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.14 MB

english, 2011

34

Correction to “Theoretical Determination of One-Electron Redox Potentials for DNA Bases, Base Pairs, and Stacks”

Paukku, Y., Hill, G.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 601 KB

english, 2011

35

Measurement of Raman χ (3) and Theoretical Estimation of DOVE Four Wave Mixing of Hydrogen Peroxide

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

36

Influence of Carbohydrate Biological Vectors on the Two-Photon Resonance of Porphyrin Oligomers

Hammerer, Fabien, Achelle, Sylvain, Baldeck, Patrice, Maillard, Philippe, Teulade-Fichou, Marie-Paule

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.40 MB

english, 2011

37

Kinetics and Mechanism for the Sonophotocatalytic Degradation of p -Chlorobenzoic Acid

He, Yuanhua, Grieser, Franz, Ashokkumar, Muthupandian

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.41 MB

english, 2011

38

Solvation Structure and Ion Complexation of La 3+ in a 1 Molal Aqueous Solution of Lanthanum Chloride

Díaz-Moreno, Sofia, Ramos, Silvia, Bowron, Daniel T.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.77 MB

english, 2011

39

Computed Vibrational Frequencies of Actinide Oxides AnO 0/+/2+ and AnO 20/+/2+ (An = Th, Pa, U, Np, Pu, Am, Cm)

Kovács, Attila, Konings, Rudy J.M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

40

Using the 19 F NMR Chemical Shift Anisotropy Tensor To Differentiate between the Zigzag and Chiral Forms of Fluorinated Single-Walled Carbon Nanotubes

Kumari, Amrita, Dorai, Kavita

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.23 MB

english, 2011

41

First-Principle Electronic, Elastic, and Optical Study of Cubic Gallium Nitride

Usman, Zahid, Cao, Chuanbao, Nabi, Ghulam, Kun, Dou Yan, Khan, Waheed S., Mehmood, Tariq, Hussain, Sajad

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.96 MB

english, 2011

42

Structure and Electronic Properties of Amino Acid Ionic Liquids

Mohajeri, Afshan, Ashrafi, Abolfazl

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

43

Spectroscopy of Free-Base N-Confused Tetraphenylporphyrin Radical Anion and Radical Cation

Alemán, Elvin A., Manríquez Rocha, Juan, Wongwitwichote, Wongwit, Godínez Mora-Tovar, Luis Arturo, Modarelli, David A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.17 MB

english, 2011

44

Calculations of p K a of Superacids in 1,2-Dichloroethane

Trummal, Aleksander, Rummel, Alar, Lippmaa, Endel, Koppel, Ivar, Koppel, Ilmar A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 757 KB

english, 2011

45

New Insights in the Atmospheric HONO Formation: New Pathways for N 2 O 4 Isomerization and NO 2 Dimerization in the Presence of Water

de Jesus Medeiros, Diogo, Pimentel, Andre Silva

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.41 MB

english, 2011

46

Structure and Torsional Properties of Oxalyl Chloride Fluoride in the Gas Phase: An Electron-Diffraction Investigation

Friesen, Dwayne T., Johnson, Robert J. G., Hedberg, Lise, Hedberg, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

47

Algorithms for Sampling a Quantum Microcanonical Ensemble of Harmonic Oscillators at Potential Minima and Conical Intersections

Park, Kyoyeon, Engelkemier, Joshua, Persico, Maurizio, Manikandan, Paranjothy, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.49 MB

english, 2011

48

A Theoretical Study of the H-Abstraction Reactions from HOI by Moist Air Radiolytic Products (H, OH, and O ( 3 P)) and Iodine Atoms ( 2 P 3/2 )

Hammaecher, Catherine, Canneaux, Sébastien, Louis, Florent, Cantrel, Laurent

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.35 MB

english, 2011

49

Dissociation of Vibrational State-Selected O 2+ Ions in the B 2 Σ g¯ State Using Threshold Photoelectron–Photoion Coincidence Velocity Imaging

Tang, Xiaofeng, Zhou, Xiaoguo, Niu, Mingli, Liu, Shilin, Sheng, Liusi

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.32 MB

english, 2011

50

Structural Evolution and Stability of Hydrogenated Li n ( n = 1–30) Clusters: A Density Functional Study

Gautam, Seema, Dharamvir, Keya, Goel, Neetu

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.11 MB

english, 2011

51

Editorial: New Deputy Editors for The Journal of Physical Chemistry A , B , and C

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.19 MB

english, 2011

52

Titanium Oxide Complexes with Dinitrogen. Formation and Characterization of the Side-On and End-On Bonded Titanium Oxide–Dinitrogen Complexes in Solid Neon

Zhou, Mingfei, Zhuang, Jia, Zhou, Zijian, Li, Zhen Hua, Zhao, Yanying, Zheng, Xuming, Fan, Kangnian

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.95 MB

english, 2011

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