Volume 114; Issue 32

Journal of Physical Chemistry A

Volume 114; Issue 32

1

Kinetics and Products of Gas-Phase Reactions of Ozone with Methyl Methacrylate, Methyl Acrylate, and Ethyl Acrylate

Bernard, F., Eyglunent, G., Daële, V., Mellouki, A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 562 KB

english, 2010

2

Nonlinear Optical Properties of Flavylium Salts: A Quantum Chemical Study

Bogdan, Elena, Rougier, Léa, Ducasse, Laurent, Champagne, Benoît, Castet, Frédéric

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 460 KB

english, 2010

3

Hydrates of Cu 2+ and CuCl + in Dilute Aqueous Solution: A Density Functional Theory and Polarized Continuum Model Investigation

Xia, Fei-Fei, Yi, Hai-Bo, Zeng, Dewen

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.20 MB

english, 2010

4

Infrared-Optical Double Resonance Spectroscopic Measurements on 2-(2′-Pyridyl)benzimidazole and its Hydrogen Bonded Complexes with Water and Methanol

Guin, Mridula, Maity, Surajit, Patwari, G. Naresh

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 866 KB

english, 2010

5

Experimental and Theoretical Investigation of the Self-Reaction of Phenyl Radicals

Tranter, Robert S., Klippenstein, Stephen J., Harding, Lawrence B., Giri, Binod R., Yang, Xueliang, Kiefer, John H.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.85 MB

english, 2010

6

Dihydrogen Bond Cooperativity in Aza-borane Derivatives

Alkorta, Ibon, Blanco, Fernando, Elguero, Jose

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.67 MB

english, 2010

7

First-Principles Calculations for the H Center in SrF 2 Crystals

Yue, L., Jia, R., Shi, H., He, X., Eglitis, R. I.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.62 MB

english, 2010

8

Mechanistic Insights into Cu(I)-Catalyzed Azide−Alkyne “Click” Cycloaddition Monitored by Real Time Infrared Spectroscopy

Sun, Shengtong, Wu, Peiyi

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.36 MB

english, 2010

9

Theoretical Validation of Chemical Kinetic Mechanisms: Combustion of Methanol

Skodje, Rex T., Tomlin, Alison S., Klippenstein, Stephen J., Harding, Lawrence B., Davis, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.23 MB

english, 2010

10

Charge Transfer Process Determines Ultrafast Excited State Deactivation of Thioflavin T in Low-Viscosity Solvents

Stsiapura, Vitali I., Maskevich, Alexander A., Tikhomirov, Sergey A., Buganov, Oleg V.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.40 MB

english, 2010

11

Ethanol Monomers and Dimers Revisited: A Raman Study of Conformational Preferences and Argon Nanocoating Effects

Wassermann, Tobias N., Suhm, Martin A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.46 MB

english, 2010

12

High-Temperature Measurements and a Theoretical Study of the Reaction of OH with 1,3-Butadiene

Vasu, Subith S., Zádor, Judit, Davidson, David F., Hanson, Ronald K., Golden, David M., Miller, James A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 487 KB

english, 2010

13

Ab Initio Study of Ternary Complexes A···NCH···C with A,C = HCN, HF, HCl, ClF, and LiH: Energetics and Spin−Spin Coupling Constants across Intermolecular Bonds

Del Bene, Janet E., Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 304 KB

english, 2010

14

Quantum Chemical Study of the Acrolein (CH 2 CHCHO) + OH + O 2 Reactions

Asatryan, Rubik, Silva, Gabriel da, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.57 MB

english, 2010

15

One-Electron Redox Processes in a Cyclic Selenide and a Selenoxide: A Pulse Radiolysis Study

Singh, Beena G., Thomas, Elizabeth, Kumakura, Fumio, Dedachi, Kenichi, Iwaoka, Michio, Priyadarsini, K. Indira

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 570 KB

english, 2010

16

Stereoelectronic Effects in α-Carbanions of Conformationally Constrained Sulfides, Sulfoxides, and Sulfones

Podlech, Joachim

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 511 KB

english, 2010

17

Kinetics of the Reactions of Cl Atoms with Several Ethers

Giri, Binod R., Roscoe, John M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 152 KB

english, 2010

18

Hydrogen Bonding to Multifunctional Molecules: Spectroscopic and ab Initio Investigation of 4-Ethynylbenzonitrile−(Water) 1−3 Complexes

Maity, Surajit, Patwari, G. Naresh

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.45 MB

english, 2010

19

Arene−Cation Interactions of Positive Quadrupole Moment Aromatics and Arene−Anion Interactions of Negative Quadrupole Moment Aromatics

Clements, Aimee, Lewis, Michael

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 20 KB

english, 2010

20

Oscillons Localized inside Breathing Periodical Structures in a Two-Variable Model of a One-Dimensional Infinite Excitable Reaction−Diffusion System

Kawczyński, Andrzej L.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.73 MB

english, 2010

21

Hydroxyl-Radical-Induced Degradative Oxidation of β-Lactam Antibiotics in Water: Absolute Rate Constant Measurements

Dail, Michelle K., Mezyk, Stephen P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 400 KB

english, 2010

22

Observations of High-Density Ferroelectric Ordered Water in Kaolinite Trenches using Monte Carlo Simulations

Croteau, T., Bertram, A. K., Patey, G. N.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 8.72 MB

english, 2010

23

Absorption Oscillator Strengths for Vibronic Transitions of n pπ Rydberg Series in NO

Velasco, A. M., Lavín, C., Bustos, E., Martín, I., Granucci, G., Persico, M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 89 KB

english, 2010

24

Magnetic Properties of Cu m O n Clusters: A First Principles Study

Yang, Fan, Sun, Qiang, Ma, L. L., Jia, Yu, Luo, S. J., Liu, J. M., Geng, W. T., Chen, J. Y., Li, Sa, Yu, Ying

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.96 MB

english, 2010

25

Infrared Spectra of Dimethylquinolines in the Gas Phase: Experiment and Theory

Das, Prasanta, Manogaran, S., Arunan, E., Das, Puspendu K.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.85 MB

english, 2010

26

Photolysis of Glycolaldehyde in the 280−340 nm Region

Zhu, Chengzhu, Zhu, Lei

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 286 KB

english, 2010

27

Vibronic Analysis of the S 1 −S 0 Transition of Phenylacetylene Using Photoelectron Imaging and Spectral Intensities Derived from Electronic Structure Calculations

Chang, Chih-Hsuan, Lopez, Gary, Sears, Trevor J., Johnson, Philip M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 691 KB

english, 2010

28

New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles

Kouri, Donald J., Maji, Kaushik, Markovich, Thomas, Bittner, Eric R.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.15 MB

english, 2010

29

Effect of Cations on Absorption Bands of First Electronic Transition of Liquid Water

Ikehata, Akifumi, Mitsuoka, Motoki, Morisawa, Yusuke, Kariyama, Naomi, Higashi, Noboru, Ozaki, Yukihiro

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 452 KB

english, 2010

30

Nonadiabatic ab Initio Dynamics of a Model Protonated Schiff Base of 9-cis Retinal

Chung, Wilfredo Credo, Nanbu, Shinkoh, Ishida, Toshimasa

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.51 MB

english, 2010

31

Theoretical Insights into Branched and Fused Expanded Pyridiniums by the Means of Density Functional Theory

Peltier, Cyril, Adamo, Carlo, Lainé, Philippe P., Campagna, Sebastiano, Puntoriero, Fausto, Ciofini, Ilaria

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.87 MB

english, 2010

32

Effect of Magnesium Cation on the Interfacial Properties of Aqueous Salt Solutions

Callahan, Karen M., Casillas-Ituarte, Nadia N., Xu, Man, Roeselová, Martina, Allen, Heather C., Tobias, Douglas J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.72 MB

english, 2010

33

Multicomponent Hollow Tubules Formed Using Phytosterol and γ-Oryzanol-Based Compounds: An Understanding of Their Molecular Embrace

Rogers, Michael A., Bot, Arjen, Lam, Ricky Sze Ho, Pedersen, Tor, May, Tim

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.38 MB

english, 2010

34

Excitons and Disorder in Molecular Nanotubes: A 2D Electronic Spectroscopy Study and First Comparison to a Microscopic Model

Sperling, Jaroslaw, Nemeth, Alexandra, Hauer, Jürgen, Abramavicius, Darius, Mukamel, Shaul, Kauffmann, Harald F., Milota, Franz

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.87 MB

english, 2010

35

Computational Strategies for Reactions of Aggregated and Solvated Organolithium Carbenoids

Ramachandran, B., Kharidehal, Purnima, Pratt, Lawrence M., Voit, Stewart, Okeke, Fabian N., Ewan, Monique

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.57 MB

english, 2010

36

Mass-Spectroscopic Observations of Glycine Subjected to Strong Shock Loading

Engelke, Ray, Blais, Normand C., Sheffield, Stephen A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.41 MB

english, 2010

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