Volume 110; Issue 18

Journal of Physical Chemistry A

Volume 110; Issue 18

1

Mechanisms of Glycerol Dehydration

Nimlos, Mark R., Blanksby, Stephen J., Qian, Xianghong, Himmel, Michael E., Johnson, David K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 609 KB

english, 2006

2

Raman Spectroscopic Study on Solvation of Diphenylcyclopropenone and Phenol Blue in Room Temperature Ionic Liquids

Fujisawa, Tomotsumi, Fukuda, Masanori, Terazima, Masahide, Kimura, Yoshifumi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 161 KB

english, 2006

3

Solvent and pH Dependent Fluorescent Properties of a Dimethylaminostyryl Borondipyrromethene Dye in Solution

Baruah, Mukulesh, Qin, Wenwu, Flors, Cristina, Hofkens, Johan, Vallée, Renaud A. L., Beljonne, David, Van der Auweraer, Mark, De Borggraeve, Wim M., Boens, Noël

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 340 KB

english, 2006

4

Self-Consistent Combination of the Three-Dimensional RISM Theory of Molecular Solvation with Analytical Gradients and the Amsterdam Density Functional Package

Gusarov, Sergey, Ziegler, Tom, Kovalenko, Andriy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

5

Theoretical Analysis of the Structural and Electronic Properties of Metalloporphyrin π-Cation Radicals

Hirao, Hajime, Shaik, Sason, Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 219 KB

english, 2006

6

Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory

Jensen, Lasse, Schatz, George C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 183 KB

english, 2006

7

Structures of Heterogeneous Proton-Bond Dimers with a High Dipole Moment Monomer: Covalent vs Electrostatic Interactions

Fridgen, Travis D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 237 KB

english, 2006

8

Photoinduced Amino−Imino Tautomerism: An Infrared Study of 2-Amino-5-methylpyridine in a Low-Temperature Argon Matrix

Akai, Nobuyuki, Harada, Takanori, Shin-ya, Kei, Ohno, Keiichi, Aida, Misako

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 163 KB

english, 2006

9

Theoretical Study of Mixed Silicon−Lithium Clusters Si n Li p (+) ( n = 1−6, p = 1−2)

Sporea, C., Rabilloud, F., Cosson, X., Allouche, A. R., Aubert-Frécon, M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 414 KB

english, 2006

10

Density Functional Theory Study of the Properties of N−H···N, Noncooperativities, and Intermolecular Interactions in Linear trans -Diazene Clusters up to Ten Molecules

Song, Hua-Jie, Xiao, He-Ming, Dong, Hai-Shan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 126 KB

english, 2006

11

Structural and Conformational Properties and Intramolecular Hydrogen Bonding of (Methylenecyclopropyl)methanol, As Studied by Microwave Spectroscopy and Quantum Chemical Calculations

Møllendal, Harald, Frank, Daniel, de Meijere, Armin

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

12

Atom and Ion Chemistry in Low Pressure Hydrogen DC Plasmas

Méndez, I., Gordillo-Vázquez, F. J., Herrero, V. J., Tanarro, I.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 132 KB

english, 2006

13

Folded and Unfolded Conformations of the ω-3 Polyunsaturated Fatty Acid Family: CH 3 CH 2 [CHCHCH 2 ] B [CH 2 ] M COOH. First Principles Study

Law, Jacqueline M. S., Szori, Milan, Izsak, Robert, Penke, Botond, Csizmadia, Imre G., Viskolcz, Bela

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 798 KB

english, 2006

14

H-Atom Abstraction from CH 3 NHNH 2 by NO 2 : CCSD(T)/6-311++G(3df,2p)//MPWB1K/6-31+G(d,p) and CCSD(T)/6-311+G(2df,p)//CCSD/6-31+G(d,p) Calculations

McQuaid, Michael J., Ishikawa, Yasuyuki

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 482 KB

english, 2006

15

The Electronic Spectrum of Chloroformic Acid in Comparison to Formic Acid

Gruber-Stadler, Margret, Mühlhäuser, Max, Nielsen, Claus J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 352 KB

english, 2006

16

The Effect of Solvent Polarity on the Balance between Charge Transfer and Non-Charge Transfer Pathways in the Sensitization of Singlet Oxygen by ππ* Triplet States

Schmidt, Reinhard

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 158 KB

english, 2006

17

Electronic Spectra of Hydrogen-Bonded 2-Fluoropyridine Clusters with Water in a Supersonic Free Jet

Nibu, Yoshinori, Okabe, Chie, Ohsaki, Toshiko, Shimada, Hiroko

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 131 KB

english, 2006

18

Competing Isomerizations: A Combined Experimental/Theoretical Study of Phenylpentenone Isomerism

Wang, Zhongyi, Wee, Andrew G. H., Hepperle, Steven S., Treble, Ron G., East, Allan L. L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 116 KB

english, 2006

19

New Experimental Data and Mechanistic Studies on the Bromate−Dual Substrate−Dual Catalyst Batch Oscillator

Szalai, István, Kurin-Csörgei, Krisztina, Horváth, Viktor, Orbán, Miklós

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 111 KB

english, 2006

20

ZEKE-PFI Spectroscopy of Benzocaine

Aguado, Edurne, Longarte, Asier, Alejandro, Estela, Fernández, José A., Castaño, Fernando

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 310 KB

english, 2006

21

Coriolis-Coupled Wave Packet Dynamics of H + HLi Reaction

Padmanaban, R., Mahapatra, S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 145 KB

english, 2006

22

A Combined Electron Paramagnetic Resonance and Fourier Transform Infrared Study of the Co(C 6 H 6 ) 1,2 Complexes Isolated in Neat Benzene or in Cryogenic Matrixes

Béchamp, Kevin, Levesque, Michelle, Joly, Helen, Manceron, Laurent

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 220 KB

english, 2006

23

On the Competition between Scavenging and Recombination in Solutions of Macromolecules

Bluett, V. M., Green, N. J. B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

24

Electron Transfer Reactivity in Matrix-Assisted Laser Desorption/Ionization (MALDI): Ionization Energy, Electron Affinity and Performance of the DCTB Matrix within the Thermochemical Framework

Vasil'ev, Yury V., Khvostenko, Olga G., Streletskii, Alexey V., Boltalina, Olga V., Kotsiris, Sotirios G., Drewello, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 212 KB

english, 2006

25

Mechanistic Study of the CH 3 O 2• + HO 2• → CH 3 O 2 H + O 2 Reaction in the Gas Phase. Computational Evidence for the Formation of a Hydrogen-Bonded Diradical Complex

Anglada, Josep M., Olivella, Santiago, Solé, Albert

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 289 KB

english, 2006

26

Empirical Description of Chiral Autocatalysis

Micskei, Károly, Póta, György, Caglioti, Luciano, Pályi, Gyula

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 52 KB

english, 2006

27

On the Electronic Properties of Dehydrogenated Polycyclic Aromatic Hydrocarbons

Kokkin, Damian L., Schmidt, Timothy W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 136 KB

english, 2006

28

Theoretical Study of Interaction of Urate with Li + , Na + , K + , Be 2+ , Mg 2+ , and Ca 2+ Metal Cations

Allen, Reeshemah N., Shukla, M. K., Burda, Jaroslav V., Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 100 KB

english, 2006

29

Time-Dependent Wave Packet Studies on the Cl + HCl Hydrogen Exchange Reaction

Vissers, Gé W. M., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 81 KB

english, 2006