Volume 110; Issue 29

Journal of Physical Chemistry A

Volume 110; Issue 29

1

Direct Calculation of Electron Transfer Parameters through Constrained Density Functional Theory

Wu, Qin, Van Voorhis, Troy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 93 KB

english, 2006

2

Proton Exchanges between Phenols and Ammonia or Amines: A Computational Study

Lu, Yun-Xiang, Zou, Jian-Wei, Jin, Zhi-Min, Wang, Yan-Hua, Zhang, Hua-Xin, Jiang, Yong-Jun, Yu, Qing-Sen

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

3

Role of Electron-Driven Proton-Transfer Processes in the Excited-State Deactivation of the Adenine−Thymine Base Pair

Perun, Serhiy, Sobolewski, Andrzej L., Domcke, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 324 KB

english, 2006

4

Spatial Shape of Electron Delocalization: Structure of the Laplacian of the Negative Exchange−Correlation Density

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 370 KB

english, 2006

5

Ab Initio Study of the Ionization of the DNA Bases: Ionization Potentials and Excited States of the Cations

Cauët, Emilie, Dehareng, Dominique, Liévin, Jacques

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 345 KB

english, 2006

6

Temperature-Dependent Ratiometric Fluorescence from an Organic Aggregates System

Huang, Jie, Peng, Aidong, Fu, Hongbing, Ma, Ying, Zhai, Tianyou, Yao, Jiannian

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 266 KB

english, 2006

7

Temperature Dependence of Excited-State Proton Transfer in Water Electrolyte Solutions and Water−Methanol Solutions

Leiderman, Pavel, Gepshtein, Rinat, Uritski, Anna, Genosar, Liat, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 394 KB

english, 2006

8

Electronic CD Study of a Helical Peptide Incorporating Z -Dehydrophenylalanine Residues: Conformation Dependence of the Simulated CD Spectra

Komori, Hisatoshi, Inai, Yoshihito

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 388 KB

english, 2006

9

Some Quantum Chemical Aspects on Outer-Sphere Electron-Transfer Reactions: The U(V)/Fe(III)−U(VI)/Fe(II) System

Wahlgren, Ulf, Tsushima, Satoru, Grenthe, Ingmar

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 56 KB

english, 2006

10

Prediction of Low-Energy Isomers of Large Fullerenes from C 132 to C 160

Xu, Lei, Cai, Wensheng, Shao, Xueguang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 401 KB

english, 2006

11

Excited State Proton Transfer in 3-Methyl-7-Azaindole Dimer. Symmetry Control

Catalán, Javier, Díaz, Cristina, Pérez, Pilar, de Paz, José L. G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 175 KB

english, 2006

12

Quantum Chemical Calculations of Reduction Potentials of AnO 22+ /AnO 2+ (An = U, Np, Pu, Am) and Fe 3+ /Fe 2+ Couples

Tsushima, Satoru, Wahlgren, Ulf, Grenthe, Ingmar

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 186 KB

english, 2006

13

Theoretical Study on the Reaction of Tropospheric Interest: Hydroxyacetone + OH. Mechanism and Kinetics

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 298 KB

english, 2006

14

Kinetic Study of the Gas-Phase Reaction of OH with Br 2

Bryukov, Mikhail G., Dellinger, Barry, Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 102 KB

english, 2006

15

Lithium Ion−Ketocyanine Dye Interactions in the Ground and Excited States

Basu, Jayanta Kumar, Shannigrahi, Mrinmoy, Bagchi, Sanjib

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 107 KB

english, 2006

16

Electron Photodetachment from Aqueous Anions. 3. Dynamics of Geminate Pairs Derived from Photoexcitation of Mono- vs Polyatomic Anions †

Lian, Rui, Oulianov, Dmitri A., Crowell, Robert A., Shkrob, Ilya A., Chen, Xiyi, Bradforth, Stephen E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 224 KB

english, 2006

17

Tracking Water's Response to Structural Changes in Nafion Membranes

Moilanen, David E., Piletic, Ivan R., Fayer, M. D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 135 KB

english, 2006

18

Cluster Model for the Ionic Product of Water: Accuracy and Limitations of Common Density Functional Methods

Svozil, Daniel, Jungwirth, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 105 KB

english, 2006

19

A Computational and Conceptual Density Functional Theory Study of the Properties of Re and Tc Tricarbonyl Complexes

Safi, B., Mertens, J., De Proft, F., Geerlings, P.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 133 KB

english, 2006

20

Conformational Studies of Cyclopropylmethyl Isothiocyanate from Temperature-Dependent FT-IR Spectra of Rare Gas Solutions and Ab Initio Calculations

Zheng, Chao, Guirgis, Gamil A., Herrebout, Wouter A., van der Veken, Benjamin J., Wurrey, Charles J., Durig, James R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 446 KB

english, 2006

21

Ab Initio Investigation of the n → π* Transitions in Thiocarbonyl Dyes

Jacquemin, Denis, Wathelet, Valérie, Perpète, Eric A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 119 KB

english, 2006

22

Electronic Structure and Normal Vibrations of CH 3 (OCH 2 CH 2 ) n OCH 3 −M + −CF 3 SO 3- ( n = 2−4, M = Li, Na, and K)

Kaulgud, Trupta V., Dhumal, Nilesh R., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 533 KB

english, 2006

23

Uptake and UV-Photooxidation of Gas-Phase PAHs on the Surface of Atmospheric Water Films. 1. Naphthalene

Chen, Jing, Ehrenhauser, Franz S., Valsaraj, Kalliat T., Wornat, Mary J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 216 KB

english, 2006

24

Solid−Gas Reaction with Adsorption as the Rate Limiting Step

Wróbel, Rafał, Arabczyk, Walerian

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 193 KB

english, 2006

25

Transients in the Oxidative and H-Atom-Induced Degradation of 1,3,5-Trithiane. Time-Resolved Studies in Aqueous Solution

Asmus, Klaus-Dieter, Hug, Gordon L., Bobrowski, Krzysztof, Mulazzani, Quinto G., Marciniak, Bronislaw

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

26

Molecular Quantum Similarity of Enantiomers: Substituted Allenes

Janssens, Sara, Boon, Greet, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 60 KB

english, 2006

27

Rotationally Resolved Optical Rotation and Circular Dichroism Effects for Symmetric Top Molecules Induced by a Resonant Circularly Polarized Pumping Optical Field

Zheng, Ren-Hui, Wei, Wen-Mei

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 142 KB

english, 2006

28

Electron Impact Fragmentation of Size-Selected Krypton Clusters

Steinbach, Christof, Fárník, Michal, Buck, Udo, Brindle, Carrie A., Janda, Kenneth C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 250 KB

english, 2006

29

Decomposition of the First-Order Reduced Density Matrix: An Isopycnic Localization Treatment

Alcoba, Diego R., Bochicchio, Roberto C., Torre, Alicia, Lain, Luis

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 63 KB

english, 2006

30

A New Analysis of Molecular Orbital Wave Functions Based on Resonance Theory

Ikeda, Atsushi, Nakao, Yoshihide, Sato, Hirofumi, Sakaki, Shigeyoshi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 68 KB

english, 2006

31

2-Hydroxypyridine ↔ 2-Pyridone Tautomerization: Catalytic Influence of Formic Acid

Hazra, Montu K., Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 239 KB

english, 2006

32

Theoretical Study on the Diels−Alder Reaction between 2-Methylacrolein and Cyclopentadiene Catalyzed by a Cationic Oxazaborolidine Lewis Acid

Pi, Zongxin, Li, Shuhua

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 286 KB

english, 2006

33

Revealing Successive Steps of Deprotonation of l - Phosphoserine through 13 C and 31 P Chemical Shielding Tensor Fingerprints

Gardiennet-Doucet, Carole, Assfeld, Xavier, Henry, Bernard, Tekely, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 151 KB

english, 2006

34

Vacuum Ultraviolet Photoionization Mass Spectrometric Study of Ethylenediamine

Wei, Lixia, Yang, Bin, Wang, Jing, Huang, Chaoqun, Sheng, Liusi, Zhang, Yunwu, Qi, Fei, Lam, Chow-Shing, Li, Wai-Kee

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 263 KB

english, 2006

35

Direct Determination of Absolute Configuration of Methyl-Substituted Phenyloxiranes: Combined Experimental and Theoretical Approach

Fristrup, Peter, Lassen, Peter R., Johannessen, Christian, Tanner, David, Norrby, Per-Ola, Jalkanen, K. J., Hemmingsen, Lars

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 294 KB

english, 2006

36

Experimental and Computational Investigation of the Thermochemistry of the Six Isomers of Dichloroaniline

Ribeiro da Silva, Manuel A. V., Amaral, Luísa M. P. F., Gomes, José R. B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 65 KB

english, 2006

37

Theoretical Study on the Properties of Linear and Cyclic Amides in Gas Phase and Water Solution

Aparicio-Martínez, S., Hall, K. R., Balbuena, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 1.02 MB

english, 2006