Volume 110; Issue 34

Journal of Physical Chemistry A

Volume 110; Issue 34

1

Generation and Decay Dynamics of Triplet Excitons in Alq3 Thin Films under High-Density Excitation Conditions

Watanabe, Sadayuki, Furube, Akihiro, Katoh, Ryuzi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 131 KB

english, 2006

2

Potential Energy Surface for the Benzene Dimer and Perturbational Analysis of π−π Interactions

Podeszwa, Rafał, Bukowski, Robert, Szalewicz, Krzysztof

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 235 KB

english, 2006

3

Methanol−Water Mixtures: A Microsolvation Study Using the Effective Fragment Potential Method

Adamovic, Ivana, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 397 KB

english, 2006

4

Stable Ti n ( n = 2−15) Clusters and Their Geometries: DFT Calculations

Salazar-Villanueva, Martin, Hernández Tejeda, Pedro H., Pal, Umapada, Rivas-Silva, Jose F., Rodríguez Mora, Jose I., Ascencio, Jorge A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 275 KB

english, 2006

5

Quantum Chemical Characterization of the Vertical Electron Affinities of Didehydroquinolinium and Didehydroisoquinolinium Cations

Nash, John J., Kenttämaa, Hilkka I., Cramer, Christopher J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 91 KB

english, 2006

6

Properties of the Halogen−Hydride Interaction: An ab Initio and “Atoms in Molecules” Analysis

Lipkowski, Paweł, Grabowski, Sławomir J., Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 218 KB

english, 2006

7

Theoretical Study of Dihydrogen Bonds between (XH) 2 , X = Li, Na, BeH, and MgH, and Weak Hydrogen Bond Donors (HCN, HNC, and HCCH)

Alkorta, Ibon, Zborowski, Krzysztof, Elguero, Jose, Solimannejad, Mohammad

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 293 KB

english, 2006

8

Field-Induced Alignment of Oxygen and Nitrogen by Intense Femtosecond Laser Pulses

Huang, Juan, Wu, Chengyin, Xu, Nan, Liang, Qingqing, Wu, Zhifeng, Yang, Hong, Gong, Qihuang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 119 KB

english, 2006

9

S-(Fluoroformyl)O-(Trifluoroacetyl) Thioperoxide, FC(O)S−OC(O)CF 3 : Gas-Phase Structure and Conformational Properties

Ulic, Sonia E., Kosma, Areti, Della Vedova, Carlos O., Willner, Helge, Oberhammer, Heinz

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 86 KB

english, 2006

10

Reactions of Cerium Atoms and Dicerium Molecules with CO: Formation of Cerium Carbonyls and Photoconversion to CO-Activated Insertion Molecules

Zhou, Mingfei, Jin, Xi, Li, Jun

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 107 KB

english, 2006

11

Pb 122- : Plumbaspherene

Cui, Li-Feng, Huang, Xin, Wang, Lei-Ming, Li, Jun, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 200 KB

english, 2006

12

Rydberg Fingerprint Spectroscopy of Hot Molecules: Structural Dispersion in Flexible Hydrocarbons

Minitti, Michael P., Cardoza, Job D., Weber, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 103 KB

english, 2006

13

Testing the Core/Shell Model of Nanoconfined Water in Reverse Micelles Using Linear and Nonlinear IR Spectroscopy

Piletic, Ivan R., Moilanen, David E., Spry, D. B., Levinger, Nancy E., Fayer, M. D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 8 KB

english, 2006

14

Intermolecular Association of Tetrahydrofuran-2-carboxylic Acid in Solution: A Vibrational Circular Dichroism Study

Kuppens, Tom, Herrebout, Wouter, van der Veken, Benjamin, Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 359 KB

english, 2006

15

Structures and Bonding Nature of Small Monoligated Copper Clusters (HCN−Cu n , n = 1−3) through High-Resolution Infrared Spectroscopy and Theory

Stiles, Paul L., Miller, Roger E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 414 KB

english, 2006

16

Computational Study of the Reaction of Chlorinated Vinyl Radical with Molecular Oxygen (C 2 Cl 3 + O 2 )

Wang, Huan, Li, Jicun, Song, Xinli, Li, Yuzhen, Hou, Hua, Wang, Baoshan, Su, Hongmei, Kong, Fanao

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 424 KB

english, 2006

17

Thermosolvatochromism of Betaine Dyes Revisited: Theoretical Calculations of the Concentrations of Alcohol−Water Hydrogen-bonded Species and Application to Solvation in Aqueous Alcohols

Bastos, Erick L., Silva, Priscilla L., El Seoud, Omar A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 180 KB

english, 2006

18

Ab Initio Study of the Isomeric Equilibrium of the HCN···H 2 O and H 2 O···HCN Hydrogen-Bonded Clusters

Malaspina, T., Fileti, E. E., Riveros, J. M., Canuto, S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 89 KB

english, 2006

19

Temporary Anion States and Dissociative Electron Attachment in Diphenyl Disulfide

Modelli, Alberto, Jones, Derek

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 93 KB

english, 2006

20

Solvent Effects on the Redox Properties of Cu Complexes Used as Mediators in Atom Transfer Radical Polymerization

Coullerez, Géraldine, Malmström, Eva, Jonsson, Mats

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 69 KB

english, 2006

21

Photoinduced Electron Transfer from Tetrasulfonated Porphyrin to Benzoquinone Revisited. The Structural Volume-Normalized Entropy Change Correlates with Marcus Reorganization Energy †

Andrés, Gabriel O., Martínez-Junza, Víctor, Crovetto, Luis, Braslavsky, Silvia E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 119 KB

english, 2006

22

Quantitative Determination of 1 Σ g+ and 1 Δ g Singlet Oxygen in Solvents of Very Different Polarity. General Energy Gap Law for Rate Constants of Electronic Energy Transfer to and from O 2 in the Absence of Charge-Transfer Interactions

Schmidt, Reinhard

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 8 KB

english, 2006

23

Ab Initio Study of the Spectroscopy of CH 3 N and CH 3 CH 2 N

Hou, Chun-Yuan, Zhang, Hong-Xing, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 80 KB

english, 2006

24

On the Location of Conical Intersections in CH 2 BrCl Using MS-CASPT2 Methods

Rozgonyi, Tamás, González, Leticia

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 470 KB

english, 2006

25

Influence of Intramolecular Hydrogen Bond Strength on OH-Stretching Overtones

Howard, Daryl L., Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 87 KB

english, 2006

26

UV-Induced Oxo → Hydroxy Unimolecular Proton-Transfer Reactions in Hypoxanthine

Gerega, Anna, Lapinski, Leszek, Nowak, Maciej J., Rostkowska, Hanna

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 180 KB

english, 2006

27

Theoretical Study of Two-Photon Absorption in Donor−Acceptor Chromophores Tetraalkylammonium Halide/Carbon Tetrabromide

Shen, Juan, Cheng, Wen-Dan, Wu, Dong-Sheng, Lan, You-Zhao, Li, Fei-Fei, Huang, Shu-Ping, Zhang, Hao, Gong, Ya-Jing

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 213 KB

english, 2006

28

Effect of Side Chains on Competing Pathways for β-Scission Reactions of Peptide-Backbone Alkoxyl Radicals

Wood, Geoffrey P. F., Easton, Christopher J., Rauk, Arvi, Davies, Michael J., Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 125 KB

english, 2006

29

Electronic Spectra of Linear Isoelectronic Clusters C 2 n +1 S and C 2 n +1 Cl + ( n = 0−4): An ab Initio Study

Zhang, Jinglai, Wu, Wenpeng, Wang, Lianbin, Chen, Xing, Cao, Zexing

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 95 KB

english, 2006

30

Complex and Chaotic Oscillations in a Model for the Catalytic Hydrogen Peroxide Decomposition under Open Reactor Conditions

Schmitz, Guy, Kolar-Anić, Ljiljana, Anić, Slobodan, Grozdić, Tomislav, Vukojević, Vladana

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 175 KB

english, 2006