Volume 109; Issue 16

Journal of Physical Chemistry A

Volume 109; Issue 16

1

Ion Solvation in Water from Molecular Dynamics Simulation with the ABEEM/MM Force Field

Yang, Zhong-Zhi, Li, Xin

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 61 KB

english, 2005

2

Conformational Study of the Structure of Free 18-Crown-6

Al-Jallal, N. A., Al-Kahtani, A. A., El-Azhary, A. A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 142 KB

english, 2005

3

σ-Aromaticity and σ-Antiaromaticity in Saturated Inorganic Rings

Li, Zhen-Hua, Moran, Damian, Fan, Kang-Nian, Schleyer, Paul von Ragué

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 258 KB

english, 2005

4

A Theoretical Study on the Reaction Mechanism for the Bergman Cyclization from the Perspective of the Electron Localization Function and Catastrophe Theory

Santos, Juan C., Andres, Juan, Aizman, Arie, Fuentealba, Patricio, Polo, Victor

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 265 KB

english, 2005

5

Characterization of a Closed-Shell Fluorine−Fluorine Bonding Interaction in Aromatic Compounds on the Basis of the Electron Density

Matta, Chérif F., Castillo, Norberto, Boyd, Russell J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 531 KB

english, 2005

6

Matrix Isolation FTIR Spectroscopic and Theoretical Study of Dimethyl Sulfite

Borba, Ana, Gómez-Zavaglia, Andrea, Simões, Pedro N. N. L., Fausto, Rui

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

7

Photochemistry of Kynurenine, a Tryptophan Metabolite: Properties of the Triplet State

Tsentalovich, Yuri P., Snytnikova, Olga A., Sherin, Peter S., Forbes, Malcolm D. E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 138 KB

english, 2005

8

The Effect of Reduction on Rhenium(I) Complexes with Binaphthyridine and Biquinoline Ligands: A Spectroscopic and Computational Study

Howell, Sarah L., Scott, Sonya M., Flood, Amar H., Gordon, Keith C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 176 KB

english, 2005

9

Interaction of Porphine and Its Metal Complexes with C 60 Fullerene: A DFT Study

Basiuk, Vladimir A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 880 KB

english, 2005

10

Atmospheric Chemistry of CHF 2 CHO: Study of the IR and UV−Vis Absorption Cross Sections, Photolysis, and OH-, Cl-, and NO 3 -Initiated Oxidation

Sellevåg, Stig R., Stenstrøm, Yngve, Helgaker, Trygve, Nielsen, Claus J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 202 KB

english, 2005

11

Computational Study of the “Stable” Bis(amino)silylene Reaction with Halomethanes. A Radical or Concerted Mechanism?

Joo, Hyun, McKee, Michael L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 964 KB

english, 2005

12

On the Applicability of Resonance Forms in Pyrimidinic Bases. II. QTAIM Interpretation of the Sequence of Protonation Affinities

González Moa, María J., Mosquera, Ricardo A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 113 KB

english, 2005

13

Transient Phenomena in Time- and Frequency-Gated Spontaneous Emission

Gelin, Maxim F., Egorova, Dassia, Pisliakov, Andrei V., Domcke, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 168 KB

english, 2005

14

Stirring-Controlled Bifurcations in the 1,4-Cyclohexanedione−Bromate Reaction

Zhao, Bei, Wang, Jichang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

15

Trifluoromethanesulfenyl Acetate, CF 3 S−OC(O)CH 3 , and Trifluoromethanesulfenyl Trifluoroacetate, CF 3 S−OC(O)CF 3 : Unexpected Conformational Properties

Ulic, Sonia E., Kosma, Areti, Leibold, Christiane, Della Védova, Carlos O., Willner, Helge, Oberhammer, Heinz

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 97 KB

english, 2005

16

Theoretical Studies of the Substitution Patterns of Boron−Nitrogen (BN) Fullerenes: From C 50 up to C 20 B 15 N 15 CBN Ball

Xu, Xiufang, Shang, Zhenfeng, Wang, Guichang, Li, Ruifang, Cai, Zunsheng, Zhao, Xuezhuang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 794 KB

english, 2005

17

IR Spectroscopy and Density Functional Theory of Small V + (N 2 ) n Complexes

Pillai, E. D., Jaeger, T. D., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 125 KB

english, 2005

18

Formation of Highly Stabilized Intramolecular Dimer Radical Cation and π-Complex of [3 n ]Cyclophanes ( n = 3, 5, 6) during Pulse Radiolysis

Fujitsuka, Mamoru, Samori, Shingo, Hara, Michihiro, Tojo, Sachiko, Yamashiro, Satoko, Shinmyozu, Teruo, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 154 KB

english, 2005

19

Femtosecond Excited State Studies of the Two-Center Three-Electron Bond Driven Twisted Internal Charge Transfer Dynamics in 1,8-Bis(dimethylamino)naphthalene

Balkowski, Grzegorz, Szemik-Hojniak, Anna, van Stokkum, Ivo H. M., Zhang, Hong, Buma, Wybren J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 219 KB

english, 2005

20

Ultrasonic Cleavage of Thioethers

Wu, Zhilin, Ondruschka, Bernd, Stark, Annegret

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

21

5f 3 → 5f 2 6d 1 Absorption Spectrum Analysis of U 3+ −SrCl 2

Karbowiak, Mirosław

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 160 KB

english, 2005

22

Internal Rotation in Propionic Acid: Near-Infrared-Induced Isomerization in Solid Argon

Maçôas, Ermelinda M. S., Khriachtchev, Leonid, Pettersson, Mika, Fausto, Rui, Räsänen, Markku

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 243 KB

english, 2005

23

Quantum Mechanical Model for the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces

German, Ernst D., Kuznetsov, Alexander M., Sheintuch, Moshe

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 164 KB

english, 2005

24

Local Aromaticities in Large Polyacene Molecules

Aihara, Jun-ichi, Kanno, Hideaki

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 110 KB

english, 2005

25

Mechanisms and Kinetics of Noncatalytic Ether Reaction in Supercritical Water. 1. Proton-Transferred Fragmentation of Diethyl Ether to Acetaldehyde in Competition with Hydrolysis

Nagai, Yasuharu, Matubayasi, Nobuyuki, Nakahara, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 260 KB

english, 2005

26

An ab Initio Study on Thermal Rearrangement Reactions of 1-Silylprop-2-en-1-ol H 3 SiCH(OH)CHCH 2

Yu, Yongming, Feng, Shengyu, Feng, Dacheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

27

The Oxygen-Rich Carboxide Series: CO n ( n = 3, 4, 5, 6, 7, or 8)

Elliott, Ben M., Boldyrev, Alexander I.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 206 KB

english, 2005

28

Theoretical Determinations of the Ambient Conformational Distribution and Unimolecular Decomposition of n -Propylperoxy Radical

Merle, John K., Hayes, Carrigan J., Zalyubovsky, Sergey J., Glover, Brent G., Miller, Terry A., Hadad, Christopher M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 160 KB

english, 2005

29

Gas-Phase Ion/Ion Reactions of Multiply Protonated Polypeptides with Metal Containing Anions

Newton, Kelly A., Amunugama, Ravi, McLuckey, Scott A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

30

Mechanisms and Kinetics of Noncatalytic Ether Reaction in Supercritical Water. 2. Proton-Transferred Fragmentation of Dimethyl Ether to Formaldehyde in Competition with Hydrolysis

Nagai, Yasuharu, Matubayasi, Nobuyuki, Nakahara, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 125 KB

english, 2005

31

Interaction of Ionic Biomolecular Building Blocks with Nonpolar Solvents: Acidity of the Imidazole Cation (Im + ) Probed by IR Spectra of Im + −L n Complexes (L = Ar, N 2 ; n ≤ 3)

Andrei, Horia-Sorin, Solcà, Nicola, Dopfer, Otto

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 145 KB

english, 2005

32

Selected Ion Flow Tube Study of the Reactions between Gas Phase Cations and CHCl 2 F, CHClF 2 , and CH 2 ClF

Howle, Chris R., Mayhew, Chris A., Tuckett, Richard P.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 214 KB

english, 2005

33

Dynamics of the O( 3 P) + C 2 H 4 Reaction: Identification of Five Primary Product Channels (Vinoxy, Acetyl, Methyl, Methylene, and Ketene) and Branching Ratios by the Crossed Molecular Beam Technique with Soft Electron Ionization

Casavecchia, Piergiorgio, Capozza, Giovanni, Segoloni, Enrico, Leonori, Francesca, Balucani, Nadia, Volpi, Gian Gualberto

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 99 KB

english, 2005

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