Volume 111; Issue 32

Journal of Physical Chemistry A

Volume 111; Issue 32

1

The Fluorobenzene−Argon S1 Excited-State Intermolecular Potential Energy Surface

Fajín, José Luis Cagide, Capelo, Silvia Bouzón, Fernández, Berta, Felker, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 164 KB

english, 2007

2

Quantum Chemical Study of the Thermal Decomposition of o-Quinone Methide (6-Methylene-2,4-cyclohexadien-1-one)

da Silva, Gabriel, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 252 KB

english, 2007

3

Infrared Spectroscopy of Cationized Lysine and ε-N-methyllysine in the Gas Phase: Effects of Alkali-Metal Ion Size and Proton Affinity on Zwitterion Stability

Bush, Matthew F., Forbes, Matthew W., Jockusch, Rebecca A., Oomens, Jos, Polfer, Nick C., Saykally, Richard J., Williams, Evan R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 274 KB

english, 2007

4

Tautomerization of Adenine Facilitated by Water: Computational Study of Microsolvation

Kim, Ho-Sung, Ahn, Doo-Sik, Chung, Sang-Yoon, Kim, Sang Kyu, Lee, Sungyul

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 323 KB

english, 2007

5

Structures, Stabilities, and Electronic and Optical Properties of C 62 Fullerene Isomers

Cui, Yan-Hong, Chen, De-Li, Tian, Wei Quan, Feng, Ji-Kang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 578 KB

english, 2007

6

Everyman's Derivation of the Theory of Atoms in Molecules

Bader, Richard F. W.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 65 KB

english, 2007

7

Density Functional Study of Structural and Electronic Properties of Small Bimetallic Silver−Nickel Clusters

Harb, M., Rabilloud, F., Simon, D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 368 KB

english, 2007

8

Investigation of Inter-Ion Interactions in N , N , N ', N '-Tetramethylethylenediammonium Dithiocyanate via Experimental and Theoretical Charge Density Studies

Munshi, Parthapratim, Cameron, Elinor, Row, Tayur N. Guru, Ferrara, Joseph D., Cameron, T. Stanley

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 595 KB

english, 2007

9

Structure and Stability of the [TCNE] 22- Dimers in Dichloromethane Solution: A Computational Study

Garcia-Yoldi, Iñigo, Miller, Joel S., Novoa, Juan J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 281 KB

english, 2007

10

Topological Analysis of the Electronic Charge Density in the Ethene Protonation Reaction Catalyzed by Acidic Zeolite

Zalazar, M. Fernanda, Peruchena, Nélida M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 407 KB

english, 2007

11

Structure and Vibrational Spectra of Ti(IV) Hydroxides and Their Clusters with Expanded Titanium Coordination. DFT Study

Ignatyev, Igor S., Montejo, Manuel, López González, Juan Jesús

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 138 KB

english, 2007

12

Resonance Raman Optical Activity and Surface Enhanced Resonance Raman Optical Activity Analysis of Cytochrome c

Johannessen, Christian, White, Peter C., Abdali, Salim

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 308 KB

english, 2007

13

Oxidation of 2-Propanol and Cyclohexane by the Reagent “Hydrogen Peroxide−Vanadate Anion−Pyrazine-2-carboxylic Acid”: Kinetics and Mechanism †

Kozlov, Yuriy N., Romakh, Vladimir B., Kitaygorodskiy, Alex, Buglyó, Péter, Süss-Fink, Georg, Shul'pin, Georgiy B.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 397 KB

english, 2007

14

The Optical Rotatory Power of Water

Isborn, Christine, Claborn, Kacey, Kahr, Bart

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 200 KB

english, 2007

15

Cation−π−Anion Interaction: A Theoretical Investigation of the Role of Induction Energies

Kim, Dongwook, Lee, Eun Cheol, Kim, Kwang S., Tarakeshwar, P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 218 KB

english, 2007

16

Hydroxyl Radical Mediated Degradation of Phenylarsonic Acid

Xu, Tielian, Kamat, Prashant V., Joshi, Sachin, Mebel, Alexander M., Cai, Yong, O'Shea, Kevin E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 132 KB

english, 2007

17

The Source of the Carbon Monoxide in the Classical Belousov−Zhabotinsky Reaction

Onel, Lavinia, Wittmann, Maria, Pelle, Krisztina, Noszticzius, Zoltán, Sciascia, Luciana

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 174 KB

english, 2007

18

Solvent and Intermolecular Effects on First Hyperpolarizabilities of Organometallic Tungsten−Carbonyl Complexes, A TDDFT Study

Li, Qiaohong, Sa, Rongjian, Liu, Caiping, Wu, Kechen

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 311 KB

english, 2007

19

Metabasin Approach for Computing the Master Equation Dynamics of Systems with Broken Ergodicity

Mauro, John C., Loucks, Roger J., Gupta, Prabhat K.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 179 KB

english, 2007

20

Spectroscopic and Density Functional Theory Studies of the Molecular Geometry and Electronic Structure of Classical and Nonclassical Radical Ions Derived from 7-Benzhydrylidenenorbornene Analogues

Namai, Hayato, Ikeda, Hiroshi, Hirano, Takashi, Ishii, Hideki, Mizuno, Kazuhiko

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 428 KB

english, 2007

21

Microsolvation of the Dicyanamide Anion: [N(CN) 2- ](H 2 O) n ( n = 0−12)

Jagoda-Cwiklik, Barbara, Wang, Xue-Bin, Woo, Hin-Koon, Yang, Jie, Wang, Guan-Jun, Zhou, Mingfei, Jungwirth, Pavel, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 435 KB

english, 2007

22

Radical-Cationic Gaseous Amino Acids: A Theoretical Study

Sutherland, Kailee N., Mineau, Philippe C., Orlova, Galina

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 578 KB

english, 2007

23

Association Patterns in (HF) m (H 2 O) n ( m + n = 2−8) Clusters

Baburao, Barath, Visco,, Donald P., Albu, Titus V.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 804 KB

english, 2007

24

Density Functional Theory Study on the Cycloaddition of Carbon Dioxide with Propylene Oxide Catalyzed by Alkylmethylimidazolium Chlorine Ionic Liquids

Sun, Hui, Zhang, Dongju

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 662 KB

english, 2007

25

Excited-State Absorption and Circular Dichroism of Ruthenium(II) Tris(phenanthroline) in the Ultraviolet Region

Niezborala, Claire, Hache, François

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 115 KB

english, 2007

26

Pulsed Laser Photolysis Vacuum UV Laser-Induced Fluorescence Kinetic Study of the Gas-Phase Reactions of Cl( 2 P 3/2 ) Atoms with C 3 −C 6 Ketones

Takahashi, Kenshi, Iwasaki, Erika, Matsumi, Yutaka, Wallington, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 15 KB

english, 2007

27

Excessive Excitation of Hydrogen Peroxide during Oscillatory Chemical Evolution

Stanisavljev, Dragomir R., Dramićanin, Miroslav D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 125 KB

english, 2007

28

Quantum Theory of Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of X 2 CY (X = H, F, Cl; Y = O, S) Molecules

Faria, Sergio H. D. M., da Silva, João Viçozo, Haiduke, Roberto L. A., Vidal, Luciano N., Vazquez, Pedro A. M., Bruns, Roy E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 72 KB

english, 2007

29

Methanesulfinic Acid Reaction with OH: Mechanism, Rate Constants, and Atmospheric Implications

González-García, Núria, González-Lafont, Àngels, Lluch, José M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 168 KB

english, 2007

30

Neutron and β/γ Radiolysis of Water up to Supercritical Conditions. 1. β/γ Yields for H 2 , H • Atom, and Hydrated Electron

Janik, Dorota, Janik, Ireneusz, Bartels, David M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 329 KB

english, 2007

31

Quantum Chemical Study on the Circular Dichroism Spectra and Specific Rotation of Donor−Acceptor Cyclophanes

Mori, Tadashi, Inoue, Yoshihisa, Grimme, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 767 KB

english, 2007

32

Chemiluminescence of 1,2-Dioxetane. Reaction Mechanism Uncovered

De Vico, Luca, Liu, Ya-Jun, Krogh, Jesper Wisborg, Lindh, Roland

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 308 KB

english, 2007

33

Uptake of NH 3 and NH 3 + HOBr Reaction on Ice Surfaces at 190 K

Jin, Ronghua, Chu, Liang T.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 107 KB

english, 2007

34

Theoretical Study of Oxidative Additions of H 2 and MeCN to a Nickel(0) Complex: Significantly Large Correlation Effects and Characteristic Features of the Reaction

Ohnishi, Yu-ya, Nakao, Yoshihide, Sato, Hirofumi, Sakaki, Shigeyoshi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 471 KB

english, 2007

35

Additivity of Ring Distortions in Halogen-Substituted Aromatics: a Gas-Phase Electron Diffraction and Computational Study

Wann, Derek A., Masters, Sarah L., Robertson, Heather E., Rankin, David W. H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 93 KB

english, 2007

36

Tunneling Molecular Dynamics in the Light of the Corpuscular-Wave Dualism Theory

Latanowicz, L., Filipek, P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 123 KB

english, 2007

37

Theoretical Investigation of the Electronically Excited States of Chlorine Hydrate

Schofield, Daniel P., Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 160 KB

english, 2007

38

1,10-Phenanthrolines with Tunable Luminescence upon Protonation: A Spectroscopic and Computational Study

Listorti, Andrea, Degli Esposti, Alessandra, Kishore, Ravuri S. K., Kalsani, Venkateshwarlu, Schmittel, Michael, Armaroli, Nicola

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 908 KB

english, 2007

39

Infrared Spectroscopic and Density Functional Theory Study on the Reactions of Rhodium and Cobalt Atoms with Carbon Dioxide in Rare-Gas Matrixes

Jiang, Ling, Teng, Yun-Lei, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 138 KB

english, 2007

40

Direct Dynamics Studies on Hydrogen Abstraction Reactions of CH 3 CHFCH 3 and CH 3 CH 2 CH 2 F with OH Radicals

Wang, Ying, Liu, Jing-yao, Yang, Lei, Zhao, Xiao-lei, Ji, Yue-meng, Li, Ze-sheng

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 183 KB

english, 2007

41

Laser Induced Fluorescence Spectroscopy of a Mixed Dimer between 2-Pyridone and 7-Azaindole

Hazra, Montu K., Samanta, Amit K., Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 186 KB

english, 2007

42

Dissociative Electron Attachment to Di- tert -butylperoxide, Artemisinin, and β-Artemether

Modelli, Alberto, Galasso, Vinicio

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 128 KB

english, 2007

43

Dynamics of Clusters Initiated by Photon and Surface Impact

Terasaki, Akira

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 670 KB

english, 2007

44

Calculation of Photoelectron Spectra of Molybdenum and Tungsten Complexes Using Green's Functions Methods

Bayse, Craig A., Ortwine, Kristine N.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 62 KB

english, 2007

45

Rovibrational Molecular Hamiltonian in Mixed Bond-Angle and Umbrella-Like Coordinates

Makarewicz, Jan, Skalozub, Alexander

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 163 KB

english, 2007

46

Hyperconjugative Stabilization in Alkyl Carbocations: Direct Estimate of the β-Effect of Group-14 Elements

Fernández, Israel, Frenking, Gernot

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 390 KB

english, 2007

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