Volume 115; Issue 46

Journal of Physical Chemistry A

Volume 115; Issue 46

1

Theoretical Study on the Reaction Mechanism of NH2– with O2 (a1Δg)

Lin, Hai-xia, Chen, Guang-hui, Liu, Hui-ling, Li, Dan, Huang, Xiao-chun, Liu, Wen-guang, Jiao, Yu-qiu

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 933 KB

english, 2011

2

CCSD(T) Study of Dimethyl-Ether Infrared and Raman Spectra

Villa, M., Senent, M. L., Dominguez-Gomez, R., Alvarez-Bajo, O., Carvajal, M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.41 MB

english, 2011

3

High-Pressure Rate Rules for Alkyl + O2 Reactions. 1. The Dissociation, Concerted Elimination, and Isomerization Channels of the Alkyl Peroxy Radical

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

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.51 MB

english, 2011

4

Structural Optimization of Cu–Ag–Au Trimetallic Clusters by Adaptive Immune Optimization Algorithm

Wu, Xia, Wu, Genhua, Chen, Youcun, Qiao, Yuanyuan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.83 MB

english, 2011

5

Review on Modified TiO2 Photocatalysis under UV/Visible Light: Selected Results and Related Mechanisms on Interfacial Charge Carrier Transfer Dynamics

Kumar, S. Girish, Devi, L. Gomathi

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 6.05 MB

english, 2011

6

Theoretical Study on the Alkaline Hydrolysis of Methyl Thioacetate in Aqueous Solution

Fu, Chein-Wei, Lin, Thy-Hou

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.95 MB

english, 2011

7

H-Bond Network in Amino Acid Cocrystals with H2O or H2O2. The DFT Study of Serine–H2O and Serine–H2O2

Vener, Mikhail V., Medvedev, Alexander G., Churakov, Andrei V., Prikhodchenko, Petr V., Tripol’skaya, Tatiana A., Lev, Ovadia

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 843 KB

english, 2011

8

Molecular-Dynamics-Based Study of the Collisions of Hyperthermal Atomic Oxygen with Graphene Using the ReaxFF Reactive Force Field

Goverapet Srinivasan, Sriram, van Duin, Adri C. T.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 9.73 MB

english, 2011

9

Conformation Resolved Induced Infrared Activity: trans - and cis -Formic Acid Isolated in Solid Molecular Hydrogen

Paulson, Leif O., Anderson, David T., Lundell, Jan, Marushkevich, Kseniya, Melavuori, Mia, Khriachtchev, Leonid

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.69 MB

english, 2011

10

Specific Interactions in Complexes Formed by DNA and Conducting Polymer Building Blocks: Guanine and 3,4-(Ethylenedioxy)thiophene

Preat, Julien, Teixeira-Dias, Bruno, Michaux, Catherine, Perpète, Eric A., Alemán, Carlos

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 861 KB

english, 2011

11

Intermediate-Spin State of a 3d Ion in the Octahedral Environment and Generalization of the Tanabe–Sugano Diagrams

Lamonova, Karina V., Zhitlukhina, Elena S., Babkin, Roman Yu., Orel, Sergei M., Ovchinnikov, Sergei G., Pashkevich, Yurii G.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.98 MB

english, 2011

12

Effects of Various Boundary Conditions on the Response of Poisson–Nernst–Planck Impedance Spectroscopy Analysis Models and Comparison with a Continuous-Time Random-Walk Model

Macdonald, J. Ross

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.45 MB

english, 2011

13

S 0 and S 1 State Structure, Methyl Torsional Barrier Heights, and Fast Intersystem Crossing Dynamics of 5-Methyl-2-hydroxypyrimidine

Lobsiger, Simon, Frey, Hans-Martin, Leutwyler, Samuel, Morgan, Philip, Pratt, David

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.08 MB

english, 2011

14

Synthesis, Characterization, and Spectroscopic Investigation of Benzoxazole Conjugated Schiff Bases

Santos, Fabiano S., Costa, Tania M. H., Stefani, Valter, Gonçalves, Paulo F. B., Descalzo, Rodrigo R., Benvenutti, Edilson V., Rodembusch, Fabiano S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

15

Kinetic Analysis of One-Step Solid-State Reaction for Li 4 Ti 5 O 12 /C

Hu, Xuebu, Lin, Ziji, Yang, Kerun, Deng, Zhenghua

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.64 MB

english, 2011

16

Valence-Bond Determination of Bond Lengths of Polycyclic Aromatic Hydrocarbons: Comparisons with Recent Experimental and Ab Initio Results

Dias, Jerry Ray

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.16 MB

english, 2011

17

π Back-Bonding of Iron(II) Complexes Supported by Tris(pyrid-2-ylmethyl)amine and Its Nitro-Substituted Derivatives

Furukawa, Shinya, Hitomi, Yutaka, Shishido, Tetsuya, Teramura, Kentaro, Tanaka, Tsunehiro

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.04 MB

english, 2011

18

Photophysics of the Interaction between a Fluorescein Derivative and Ficoll

Paredes, Jose M., Crovetto, Luis, Orte, Angel, Lopez, Sergio G., Talavera, Eva M., Alvarez-Pez, Jose M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.84 MB

english, 2011

19

Theoretical Study of Pyridoxine (Vitamin B6) Photolysis

Wu, Min, Xu, Qi, Strid, Åke, Martell, Jaime M., Eriksson, Leif A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.68 MB

english, 2011

20

Computational Study of the Reaction Mechanism of the Methylperoxy Self-Reaction

Liang, Yan-Ni, Li, Jun, Wang, Quan-De, Wang, Fan, Li, Xiang-Yuan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.91 MB

english, 2011

21

Microwave Spectrum and Conformational Composition of 2-Chloroethylisocyanide

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

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

22

Thermal and Solvent Effects On NMR Indirect Spin–Spin Coupling Constants of a Prototypical Chagas Disease Drug

Ramalho, Teodorico C., Pereira, Douglas H., Thiel, Walter

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

23

Electron Localization Function Study on Intramolecular Electron Transfer in the QTTFQ and DBTTFI Radical Anions

Kalinowski, Jaroslaw, Berski, Slawomir, Gordon, Agnieszka J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.29 MB

english, 2011

24

Reaction Mechanism of Cl 2 and 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids

Hu, Shao-Wen, Wang, Zhu-Xiang, Qu, Feng, Chu, Tai-Wei, Wang, Xiang-Yun

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.38 MB

english, 2011

25

Photochromic Properties of [2.2]Paracyclophane-Bridged Imidazole Dimer with Increased Photosensitivity by Introducing Pyrenyl Moiety

Yamashita, Hiroaki, Abe, Jiro

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.98 MB

english, 2011

26

Thermal Decomposition Mechanisms of the Methoxyphenols: Formation of Phenol, Cyclopentadienone, Vinylacetylene, and Acetylene

Scheer, Adam M., Mukarakate, Calvin, Robichaud, David J., Nimlos, Mark R., Ellison, G. Barney

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.39 MB

english, 2011

27

Detailed Mechanism for Photoinduced Cytosine Dimerization: A Semiclassical Dynamics Simulation

Yuan, Shuai, Zhang, Wenying, Liu, Lihong, Dou, Yusheng, Fang, Weihai, Lo, Glenn V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.44 MB

english, 2011

28

X-ray Absorption near Edge Structure and Extended X-ray Absorption Fine Structure Analysis of Fe(II) Aqueous and Acetone Solutions

Olszewski, Wojciech, Szymański, Krzysztof, Zaleski, Piotr, Zając, Dariusz A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.79 MB

english, 2011

29

Computational Insight into the Carbenic Character of Nitrilimines from a Reactivity Perspective

Muchall, Heidi M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 6.51 MB

english, 2011

30

Assessing the Polycyclic Aromatic Hydrocarbon Anisotropic Potential with Application to the Exfoliation Energy of Graphite

Totton, Tim S., Misquitta, Alston J., Kraft, Markus

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.42 MB

english, 2011

31

Structures, Energies, Bonding, and NMR Properties of Pnicogen Complexes H 2 XP:NXH 2 (X ═ H, CH 3 , NH 2 , OH, F, Cl)

Del Bene, Janet E., Alkorta, Ibon, Sanchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.42 MB

english, 2011

32

A Mechanistic Approach to the Kinetics of Oxidation of Uranium(IV) by Hexachloroplatinate(IV) in Aqueous Perchlorate Solutions. Evidence of the Formation of a Binuclear Intermediate Complex

Hassan, Refat M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.76 MB

english, 2011

33

Branching Fractions of the CN + C 3 H 6 Reaction Using Synchrotron Photoionization Mass Spectrometry: Evidence for the 3-Cyanopropene Product

Trevitt, Adam J., Soorkia, Satchin, Savee, John D., Selby, Talitha S., Osborn, David L., Taatjes, Craig A., Leone, Stephen R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.24 MB

english, 2011

34

The Conversion Process of Hydrocarbon Hydrates into CO 2 Hydrates and Vice Versa: Thermodynamic Considerations

Schicks, J. M., Luzi, M., Beeskow-Strauch, B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.26 MB

english, 2011

35

Theoretical Design of a Light-Driven Molecular Rotary Motor with Low Energy Helical Inversion: 9-(5-Methyl-2-phenyl-2-cyclopenten-1-ylidene)-9 H -fluorene

Amatatsu, Yoshiaki

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.42 MB

english, 2011

36

Cross-Linking Mechanisms of Arginine and Lysine with α,β-Dicarbonyl Compounds in Aqueous Solution

Nasiri, Rasoul, Field, Martin J., Zahedi, Mansour, Moosavi-Movahedi, Ali Akbar

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 6.00 MB

english, 2011

37

Thermochemistry of Halomethanes CF n Br 4– n ( n = 0–3) Based on iPEPICO Experiments and Quantum Chemical Computations

Bodi, Andras, Kvaran, Ágúst, Sztáray, Bálint

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.79 MB

english, 2011

38

Investigation of Dynamics of Radiolytic Formation of CdSe Nanoparticles in Aqueous Solutions

Singh, Shalini, Rath, M. C., Sarkar, S. K.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.18 MB

english, 2011

39

Spectroscopy and Fragmentation of Undercoordinated Bromoiridates

Marcum, Jesse C., Krylov, Anna I., Weber, J. Mathias

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.74 MB

english, 2011

40

Structure of Neutral Nanosized Clusters Produced by Coexpansion of CF 4 and CH 4

Winkler, M., Harnes, J., Børve, K. J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.77 MB

english, 2011

41

Reaction Products and Kinetics of the Reaction of NO 2 with γ-Fe 2 O 3

Hixson, Brian C., Jordan, John W., Wagner, Erica L., Bevsek, Holly M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.61 MB

english, 2011

42

Mechanical and Kinetic Studies of the Formation of Polyhalogenated Dibenzo- p -dioxins from Hydroxylated Polybrominated Diphenyl Ethers and Chlorinated Derivatives

Cao, Haijie, He, Maoxia, Sun, Yanhui, Han, Dandan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.46 MB

english, 2011

43

Quantum Chemical Study of Redox-Switchable Second-Order Nonlinear Optical Responses of D−π–A System BNbpy and Metal Pt(II) Chelate Complex

Ma, Na-Na, Sun, Shi-Ling, Liu, Chun-Guang, Sun, Xiu-Xin, Qiu, Yong-Qing

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.12 MB

english, 2011

44

Effect on Ring Current of the Kekulé Vibration in Aromatic and Antiaromatic Rings

Bean, David E., Fowler, Patrick W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.46 MB

english, 2011

45

Molecular Modeling of Hydrotalcite Structure Intercalated with Transition Metal Oxide Anions: CrO 42– and VO 43–

Murthy, Vinuthaa, Smith, Howard D., Zhang, Hong, Smith, Sean C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 8.03 MB

english, 2011

46

Theoretical Studies on Thermochemistry for Conversion of 5-Chloromethylfurfural into Valuable Chemicals

Liu, Gang, Wu, Jianming, Zhang, Igor Ying, Chen, Zhe-Ning, Li, Yong-Wang, Xu, Xin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.70 MB

english, 2011

47

Explicitly Correlated Coupled Cluster Calculations for the Benzenium Ion (C 6 H 7+ ) and Its Complexes with Ne and Ar

Botschwina, Peter, Oswald, Rainer

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

48

Theoretical Investigation of Raman Optical Activity Signatures of Tröger’s Base

Liégeois, Vincent, Champagne, Benoît

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.83 MB

english, 2011

49

Electronic Properties of Hydrogen-Bonded Complexes of Benzene(HCN) 1–4 : Comparison with Benzene(H 2 O) 1–4

Mateus, M. P. S., Galamba, N., Cabral, B. J. Costa

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.11 MB

english, 2011

50

Conformationally Dynamic π-Conjugation: Probing Structure–Property Relationships of Fluorescent Tris( N -salicylideneaniline)s

Vieweger, Mario, Jiang, Xuan, Lim, Young-Kwan, Jo, Junyong, Lee, Dongwhan, Dragnea, Bogdan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.30 MB

english, 2011

51

Quantum Wave Packet Propagation Study of the Photochemistry of Phenol: Isotope Effects (Ph-OD) and the Direct Excitation to the 1 πσ* State

An, Heesun, Baeck, Kyoung Koo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.17 MB

english, 2011

52

Filament-Driven Impulsive Raman Spectroscopy

Odhner, Johanan H., McCole, Erin T., Levis, Robert J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.80 MB

english, 2011

53

Cr 3+ -Doped Fluorides and Oxides: Role of Internal Fields and Limitations of the Tanabe–Sugano Approach

Trueba, A., García-Lastra, J. M., Garcia-Fernandez, P., Aramburu, J. A., Barriuso, M. T., Moreno, M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.47 MB

english, 2011

54

Theoretical Study on the Chiroptical Optical Properties of Chiral Fullerene C 60 Derivative

Yang, Guochun, Si, Yanling, Su, Zhongmin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.56 MB

english, 2011

55

7,7,8,8-Tetracyanoquinodimethane-Based Molecular Dopants for p -Type Doping of OLEDs: A Theoretical Investigation

Cosimbescu, Lelia, Padmaperuma, Asanga B., Gaspar, Daniel J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.10 MB

english, 2011

56

Molecular Dynamics Study of the Response of Nanostructured Al/Ni Clad Particles System under Thermal Loading

Wu, Hong-Zhang, Zhao, Shi-Jin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.55 MB

english, 2011

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