Volume 111; Issue 4

Journal of Physical Chemistry A

Volume 111; Issue 4

1

Computational Investigation of the Conrotatory and Disrotatory Isomerization Channels of Bicyclo[1.1.0]butane to Buta-1,3-diene: A Completely Renormalized Coupled-Cluster Study

Kinal, Armaǧan, Piecuch, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 273 KB

english, 2007

2

Solvent Effect on the Electronic Spectra of Azine Dyes under Alkaline Condition

Basu, Soumen, Panigrahi, Sudipa, Praharaj, Snigdhamayee, Ghosh, Sujit Kumar, Pande, Surojit, Jana, Subhra, Pal, Anjali, Pal, Tarasankar

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 268 KB

english, 2007

3

Electrostatic Potential Minimum of the Aromatic Ring as a Measure of Substituent Constant

Suresh, Cherumuttathu H., Gadre, Shridhar R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 287 KB

english, 2007

4

Pentazole-Based Energetic Ionic Liquids: A Computational Study

Pimienta, Ian S. O., Elzey, Sherrie, Boatz, Jerry A., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 512 KB

english, 2007

5

Electronic Properties of Si and Ge Atoms Doped In Clusters: In n Si m and In n Ge m

Akutsu, Minoru, Koyasu, Kiichirou, Atobe, Junko, Miyajima, Ken, Mitsui, Masaaki, Nakajima, Atsushi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 275 KB

english, 2007

6

Molecular Mechanism for H 2 Release from BH 3 NH 3 , Including the Catalytic Role of the Lewis Acid BH 3

Nguyen, Minh Tho, Nguyen, Vinh Son, Matus, Myrna H., Gopakumar, G., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 557 KB

english, 2007

7

Absolute Rate Calculations. Proton Transfers in Solution

Barroso, Monica, Arnaut, Luis G., Formosinho, Sebastião J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 162 KB

english, 2007

8

Oxidation of Oleic Acid and Oleic Acid/Sodium Chloride(aq) Mixture Droplets with Ozone: Changes of Hygroscopicity and Role of Secondary Reactions

Hung, Hui-Ming, Ariya, Parisa

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 2.68 MB

english, 2007

9

Theoretical Investigation of Substrate Effect on Deliquescence Relative Humidity of NaCl Particles

Gao, Yonggang, Yu, Liya E., Chen, Shing Bor

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 313 KB

english, 2007

10

The Conversion among Various B 4 C Clusters: A Density Functional Theoretical Study

Liu, Chunhui, Tang, Mingsheng, Wang, Hongming

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 256 KB

english, 2007

11

Valence of D 5 h C 50 Fullerene

Xu, Zijian, Han, Jiaguang, Zhu, Zhiyuan, Zhang, Wei

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 370 KB

english, 2007

12

Symmetry-Adapted Perturbation Theory Analysis of the N···HX Hydrogen Bonds

Panek, Jarosław J., Jezierska, Aneta

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 188 KB

english, 2007

13

Direct-Dynamics VTST Study of the [1,7] Hydrogen Shift in 7-Methylocta-1,3(Z),5(Z)-triene. A Model System for the Hydrogen Transfer Reaction in Previtamin D 3

Mousavipour, S. Hosein, Fernández-Ramos, Antonio, Meana-Pañeda, Rubén, Martínez-Núñez, Emilio, Vázquez, Saulo A., Ríos, Miguel A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 207 KB

english, 2007

14

Singlet Excited-State Dynamics of Nitropolycyclic Aromatic Hydrocarbons: Direct Measurements by Femtosecond Fluorescence Up-Conversion

Morales-Cueto, Rodrigo, Esquivelzeta-Rabell, Mariana, Saucedo-Zugazagoitia, Jimena, Peon, Jorge

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 153 KB

english, 2007

15

Computational Studies on the Kinetics and Mechanisms for NH 3 Reactions with ClO x ( x = 0−4) Radicals

Xu, Z. F., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 540 KB

english, 2007

16

Hydrogen Bonded OH-Stretching Vibration in the Water Dimer

Schofield, Daniel P., Lane, Joseph R., Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 67 KB

english, 2007

17

Infrared Spectra of Chlorinated Ethylene Cations: C 2 Cl 4+ , C 2 HCl 3+ , 1,1-C 2 H 2 Cl 2+ , and trans -C 2 H 2 Cl 2+ in Solid Argon

Zhou, Han, Gong, Yu, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 126 KB

english, 2007

18

Periodic CO and CO 2 Evolution in the Oscillatory Briggs-Rauscher Reaction

Szabó, Gabriella, Csavdári, Alexandra, Onel, Lavinia, Bourceanu, Gelu, Noszticzius, Zoltán, Wittmann, Maria

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 68 KB

english, 2007

19

Microsolvation Pattern of the Hydrated Radical Anion of Uracil: U - (H 2 O) n ( n = 3−5)

Bao, Xiaoguang, Liang, Guoming, Wong, Ning-Bew, Gu, Jiande

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 405 KB

english, 2007

20

An Organic-Based pH Oscillator

Kovacs, Klara, McIlwaine, Rachel E., Scott, Stephen K., Taylor, Annette F.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 69 KB

english, 2007

21

High-Resolution ESR Study of the H···CH 3 , H···CHD 2 , D···CH 2 D, and D···CD 3 Radical Pairs in Solid Argon

Komaguchi, Kenji, Nomura, Kotaro, Shiotani, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 269 KB

english, 2007

22

A Spectroscopic Study of Atmospherically Relevant Concentrated Aqueous Nitrate Solutions

Hudson, Paula K., Schwarz, Jaclyn, Baltrusaitis, Jonas, Gibson, Elizabeth R., Grassian, Vicki H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 134 KB

english, 2007

23

Selenocysteine versus Cysteine Reactivity: A Theoretical Study of Their Oxidation by Hydrogen Peroxide

Cardey, Bruno, Enescu, Mironel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 260 KB

english, 2007

24

Overall Rate Constant Measurements of the Reaction of Hydroxy- and Chloroalkylperoxy Radicals Derived from Methacrolein and Methyl Vinyl Ketone with Nitric Oxide

Hsin, Hong Yuan, Elrod, Matthew J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 182 KB

english, 2007

25

Origin of the Nonplanarity of Tetrafluoro Cyclobutadiene, C 4 F 4

Seal, Prasenjit, Chakrabarti, Swapan

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 175 KB

english, 2007

26

Slowdown of H/D Exchange Reaction Rate and Water Dynamics in Ionic Liquids: Deactivation of Solitary Water Solvated by Small Anions in 1-Butyl-3-Methyl-Imidazolium Chloride

Yasaka, Yoshiro, Wakai, Chihiro, Matubayasi, Nobuyuki, Nakahara, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 55 KB

english, 2007

27

Experimental and Theoretical Studies of the Kinetics of the Reactions of OH and OD with 2-Methyl-3-buten-2-ol between 300 and 415 K at Low Pressure

Baasandorj, Munkhbayar, Stevens, Philip S.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 170 KB

english, 2007

28

Evaluating the Role of Chromophore Side Group Identity in Mediating Solution-Phase Rotational Motion

Greenough, Kelly P., Blanchard, G. J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 176 KB

english, 2007

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