Volume 113; Issue 21

Journal of Physical Chemistry A

Volume 113; Issue 21

1

Microsolvation of Cysteine: A Density Functional Theory Study

Bachrach, Steven M., Nguyen, Thuy T., Demoin, Dustin W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.33 MB

english, 2009

2

An Investigation of KS-DFT Electron Densities used in Atoms-in-Molecules Studies of Energetic Molecules

Yau, Anthony D., Byrd, Edward F. C., Rice, Betsy M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.43 MB

english, 2009

3

Reductive Reaction Mechanisms of the Azo Dye Orange II in Aqueous Solution and in Cellulose: From Radical Intermediates to Products

Abbott, Laurence C., Batchelor, Stephen N., Smith, John R. Lindsay, Moore, John N.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 764 KB

english, 2009

4

Spectroscopic Study of the Benchmark Mn + −H 2 Complex

Dryza, Viktoras, Poad, Berwyck L. J., Bieske, Evan J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 441 KB

english, 2009

5

Theoretical Description of the Structure and Magnetic Properties of Nitroxide−Cu(II)−Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations

Vancoillie, Steven, Rulíšek, Lubomír, Neese, Frank, Pierloot, Kristine

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.48 MB

english, 2009

6

Excitation Energies of Zinc Porphyrin in Aqueous Solution Using Long-Range Corrected Time-Dependent Density Functional Theory

Govind, Niranjan, Valiev, Marat, Jensen, Lasse, Kowalski, Karol

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 526 KB

english, 2009

7

Grignard Reagents in Solution: Theoretical Study of the Equilibria and the Reaction with a Carbonyl Compound in Diethyl Ether Solvent

Mori, Toshifumi, Kato, Shigeki

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.61 MB

english, 2009

8

Theoretical Investigation of the Interaction between Fluorinated Dimethyl Ethers ( n F = 1−5) and Water: Role of the Acidity and Basicity on the Competition between OH···O and CH···O Hydrogen Bonds

Parveen, Salma, Chandra, Asit K., Zeegers-Huyskens, Thérèse

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.58 MB

english, 2009

9

Theoretical Study on the Structural Properties and Relative Stability of M(II)−Al Layered Double Hydroxides Based on a Cluster Model

Yan, Hong, Wei, Min, Ma, Jing, Li, Feng, Evans, David G., Duan, Xue

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.24 MB

english, 2009

10

Inter- or Intramolecular N···H−O or N−H···O Hydrogen Bonding in 1,3-Amino-α/β-naphthols: An Experimental NMR and Computational Study

Lämmermann, Anica, Szatmári, István, Fülöp, Ferenc, Kleinpeter, Erich

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 409 KB

english, 2009

11

Thermal Decomposition of the Benzyl Radical to Fulvenallene (C 7 H 6 ) + H

da Silva, Gabriel, Cole, John A., Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.01 MB

english, 2009

12

Differentiating Subtle Variation of Weak Intramolecular Hydrogen Bond in Vicinal Diols by Linear Infrared Spectroscopy

Ma, Xiaoyan, Wang, Jianping

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 277 KB

english, 2009

13

Propagating Fronts in Thin Tubes: Concentration, Electric, and pH Effects in a Two-Dimensional Precipitation Pulse System

Makki, Rabih, Al-Ghoul, Mazen, Sultan, Rabih

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.60 MB

english, 2009

14

Hydrogen Bond Fluctuations of the Hydration Shell of the Bromide Anion

Timmer, R. L. A., Bakker, H. J.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 404 KB

english, 2009

15

Microwave Spectra and Barrier to Internal Rotation in Cyclopropylmethylsilane

Foellmer, Michael D., Murray, Jonathan M., Serafin, Michal M., Steber, Amanda L., Peebles, Rebecca A., Peebles, Sean A., Eichenberger, Joshua L., Guirgis, Gamil A., Wurrey, Charles J., Durig, James R.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 859 KB

english, 2009

16

Algebraic-Matrix Calculation of Vibrational Levels of Triatomic Molecules

Šedivcová-Uhlíková, T., Abdullah, Hewa Y., Manini, Nicola

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 275 KB

english, 2009

17

Infrared Spectrum and Anharmonic Force Field of CH 2 DBr

Baldacci, Agostino, Stoppa, Paolo, Baldan, Alessandro, Giorgianni, Santi, Gambi, Alberto

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 244 KB

english, 2009

18

IEF-PCM Calculations of Absolute p K a for Substituted Phenols in Dimethyl Sulfoxide and Acetonitrile Solutions

Trummal, Aleksander, Rummel, Alar, Lippmaa, Endel, Burk, Peeter, Koppel, Ilmar A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 160 KB

english, 2009

19

Thermochemistry for the Dehydrogenation of Methyl-Substituted Ammonia Borane Compounds

Grant, Daniel J., Matus, Myrna H., Anderson, Kevin D., Camaioni, Donald M., Neufeldt, Sharon R., Lane, Clinton F., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 922 KB

english, 2009

20

Preference for Na + −π Binding over Na + −Dipole Binding in Na + −Arene Interactions

Watt, Michelle, Hwang, JiYoung, Cormier, Kevin W., Lewis, Michael

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 465 KB

english, 2009

21

Observation of the Interference between the Intramolecular IR−Visible and Visible−IR Processes in the Doubly Resonant Sum Frequency Generation Vibrational Spectroscopy of Rhodamine 6G Adsorbed at the Air/Water Interface

Wu, Dan, Deng, Gang-Hua, Guo, Yuan, Wang, Hong-fei

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 826 KB

english, 2009

22

Experimental and Theoretical Investigation of Simple Terminal Group 6 Arsenide As≡MF 3 Molecules

Wang, Xuefeng, Andrews, Lester, Knitter, Marta, Malmqvist, Per-Åke, Roos, Björn O.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.50 MB

english, 2009

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