Volume 114; Issue 15

Journal of Physical Chemistry A

Volume 114; Issue 15

1

Whence the Energy Term of the Rate Constant?

Zavitsas, Andreas A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 110 KB

english, 2010

2

Ab Initio EOM-CCSD Investigation of One-Bond C−C, N−C, and N−N Spin−Spin Coupling Constants in Fluoroazines

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

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 362 KB

english, 2010

3

Titanium-Doped Nickel Clusters TiNin (n = 1−12): Geometry, Electronic, Magnetic, and Hydrogen Adsorption Properties

Venkataramanan, Natarajan Sathiyamoorthy, Sahara, Royoji, Mizuseki, Hiroshi, Kawazoe, Yoshiyuki

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.81 MB

english, 2010

4

A Solid-State 11 B NMR and Computational Study of Boron Electric Field Gradient and Chemical Shift Tensors in Boronic Acids and Boronic Esters

Weiss, Joseph W. E., Bryce, David L.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.94 MB

english, 2010

5

Theoretical Study of Acid-Catalyzed Hydrolysis of Epoxides

Muniz Filho, Raimundo Clecio Dantas, Sousa, Samuel Anderson Alves de, Pereira, Flávia da Silva, Ferreira, Márcia Miguel Castro

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.06 MB

english, 2010

6

Spectroscopic and DFT Study on the Interaction System of Vanadium with l -Proline in Aqueous Solution

Zeng, Birong, Shen, Tonghao, Wu, Anan, Cai, Shuhui, Yu, Xianyong, Xu, Xin, Chen, Zhong

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 189 KB

english, 2010

7

A Theoretical Study of the Low-Lying Electronic States of the AlCCH Radical and Its Ions

Liu, Yue-Jie, Zhao, Zeng-Xia, Song, Ming-Xing, Zhang, Hong-Xing, Sun, Chia-Chung

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 864 KB

english, 2010

8

Scaling of Computed Cyano-Stretching Frequencies and IR Intensities of Nitriles, Their Anions, and Radicals

Stoyanov, Simeon S.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.56 MB

english, 2010

9

Photocatalytic Degradation of Chlorinated Ethanes in the Gas Phase on the Porous TiO 2 Pellets: Effect of Surface Acidity

Yamazaki, Suzuko, Ichikawa, Keiko, Saeki, Atsue, Tanimura, Toshifumi, Adachi, Kenta

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 297 KB

english, 2010

10

Noncentrosymmetric Crystals with Marked Nonlinear Optical Properties

Ivanova, B. B., Spiteller, M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.26 MB

english, 2010

11

Electronic Delocalization, Energetics, and Optical Properties of Tripalladium Ditropylium Halides, [Pd 3 (C 7 H 7 ) 2 X 3 ] 1− (X = Cl − , Br − , and I − )

Muñoz-Castro, A., Arratia-Pérez, R.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1012 KB

english, 2010

12

Investigating the Nature of Noble Gas−Copper Bonds by the Quantum Theory of Atoms in Molecules

Rodrigues, Eduardo F. F., de Sá, Eduardo L., Haiduke, Roberto L. A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 396 KB

english, 2010

13

Reversal of the Relative Stability of the Isomeric Radicals HSO and HOS on Hydration and Their Reactions with Ozone

Steudel, Ralf, Steudel, Yana

Journal:

Journal of Physical Chemistry A

Year:

2010

File:

PDF, 14 KB

2010

14

A Microscopic−Macroscopic Analysis for Mixed Energy Transfer Schemes in Doped Amorphous Solids

Ferraro, F., Hadad, C. Z.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 285 KB

english, 2010

15

Vibrational Spectroscopy of Intermediates in Methane-to-Methanol Conversion by FeO +

Altinay, Gokhan, Citir, Murat, Metz, Ricardo B.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.04 MB

english, 2010

16

Evidence for Self-Association of Nonionic and Other Organic Solutes in Liquid Phases Comprising 1-Octanol and Water

Lodge, Keith B., Egyepong, Ebenezer J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 346 KB

english, 2010

17

Ab Initio Chemical Kinetics for Singlet CH 2 Reaction with N 2 and the Related Decomposition of Diazomethane

Xu, Shucheng, Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.10 MB

english, 2010

18

Scanning the Potential Energy Surface of Furanosyl Oxocarbenium Ions: Models for Reactive Intermediates in Glycosylation Reactions

Rhoad, Jonathan S., Cagg, Brett A., Carver, Patrick W.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.10 MB

english, 2010

19

Rheological and Fluorescence Investigation of Interaction between Hexadecyltrimethylammonium Bromide and Methylcellulose in the Presence of Hydrophobic Salts

Dar, Aijaz Ahmad, Garai, Ashesh, Das, Akhil Ranjan, Ghosh, Soumen

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 720 KB

english, 2010

20

Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor

Kazaryan, Andranik, Kistemaker, Jos C. M., Schäfer, Lars V., Browne, Wesley R., Feringa, Ben L., Filatov, Michael

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.31 MB

english, 2010

21

Structure of [M + H − H 2 O] + from Protonated Tetraglycine Revealed by Tandem Mass Spectrometry and IRMPD Spectroscopy

Bythell, Benjamin J., Dain, Ryan P., Curtice, Stephanie S., Oomens, Jos, Steill, Jeffrey D., Groenewold, Gary S., Paizs, Béla, Van Stipdonk, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.57 MB

english, 2010

22

Solvation of Magnesium Dication: Molecular Dynamics Simulation and Vibrational Spectroscopic Study of Magnesium Chloride in Aqueous Solutions

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

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.84 MB

english, 2010

23

Electronic Substituent Effects in Bicyclo[1.1.1]pentane and [ n ]Staffane Derivatives: A Quantum Chemical Study Based on Structural Variation

Campanelli, Anna Rita, Domenicano, Aldo, Piacente, Giovanni, Ramondo, Fabio

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1002 KB

english, 2010

24

Electronic Spectra of Two Long-Lived Photoproducts: Double-Proton Transfer in 7-Hydroxyquinoline Dimer in a 2-Methyltetrahydrofuran Glass Matrix

Nagai, Yuko, Saita, Kenichiro, Sakota, Kenji, Nanbu, Shinkoh, Sekine, Masahiko, Nakata, Munetaka, Sekiya, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.37 MB

english, 2010

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