Volume 110; Issue 49

Journal of Physical Chemistry A

Volume 110; Issue 49

1

Density Functional for Spectroscopy: No Long-Range Self-Interaction Error, Good Performance for Rydberg and Charge-Transfer States, and Better Performance on Average than B3LYP for Ground States

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

2

TDDFT Studies of Absorption and SERS Spectra of Pyridine Interacting with Au20

Aikens, Christine M., Schatz, George C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 302 KB

english, 2006

3

Superabsorbing Fullerenes: Spectral and Kinetic Characterization of Photoinduced Interactions in Perylenediimide−Fullerene-C 60 Dyads

Baffreau, Jérôme, Leroy-Lhez, Stéphanie, Hudhomme, Piétrick, Groeneveld, Michiel M., van Stokkum, Ivo H. M., Williams, René M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 131 KB

english, 2006

4

Ultrafast Intersystem Crossing in 9,10-Anthraquinones and Intramolecular Charge Separation in an Anthraquinone-Based Dyad

van Ramesdonk, Hendrik J., Bakker, Bartholomeus H., Groeneveld, Michiel M., Verhoeven, Jan W., Allen, Ben D., Rostron, James P., Harriman, Anthony

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 241 KB

english, 2006

5

Stereoisomer Discrimination in Complexes of Halogen-Substituted Difuranes and Li or Na Cations

Rozas, Isabel, Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 332 KB

english, 2006

6

Ionic−Covalent Character of Metal and Nonmetal Oxides

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 48 KB

english, 2006

7

Electronic Structure of DNA Nucleobases and Their Dinucleotides Explored by Soft X-ray Spectroscopy

Harada, Yoshihisa, Takeuchi, Tomoyuki, Kino, Hiori, Fukushima, Akiko, Takakura, Kaoru, Hieda, Kotaro, Nakao, Aiko, Shin, Shik, Fukuyama, Hidetoshi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 368 KB

english, 2006

8

The p -Difluorobenzene−Argon S 1 Excited State Intermolecular Potential Energy Surface

Cagide Fajín, José Luis, Fernández, Berta, Felker, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 114 KB

english, 2006

9

Temporary Anion States and Dissociative Electron Attachment to Isothiocyanates

Modelli, Alberto, Jones, Derek

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 144 KB

english, 2006

10

Computational Study of the Reaction of Atomic Oxygen with Acetone in the Gas Phase

Hou, Hua, Li, Yuzhen, Wang, Baoshan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 310 KB

english, 2006

11

Thermodynamic Functions of Conformational Changes: Conformational Network of Glycine Diamide Folding, Entropy Lowering, and Informational Accumulation

Fejer, Szilard N., Csizmadia, Imre G., Viskolcz, Bela

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 536 KB

english, 2006

12

Effects of Conjugation in Length and Dimension on Spectroscopic Properties of Fluorene-Based Chromophores from Experiment and Theory

Nguyen, Kiet A., Rogers, Joy E., Slagle, Jonathan E., Day, Paul N., Kannan, Ramamurthi, Tan, Loon-Seng, Fleitz, Paul A., Pachter, Ruth

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 429 KB

english, 2006

13

Relativistic Study on Emission Mechanism in Palladium and Platinum Complexes

Matsushita, Takeshi, Asada, Toshio, Koseki, Shiro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 489 KB

english, 2006

14

Theoretical Study on Molecular Property of Protactinium(V) and Uranium(VI) Oxocations: Why Does Protactinium(V) Form Monooxo Cations in Aqueous Solution?

Toraishi, Takashi, Tsuneda, Takao, Tanaka, Satoru

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 382 KB

english, 2006

15

Rate Coefficient for the Reaction SiO + Si 2 O 2 at T = 10−1000 K

Pimentel, André S., Lima, Francisco das C. A., da Silva, Albérico B. F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 95 KB

english, 2006

16

Ultrafast Electron Transfer in a Nanocavity. Dimethylaniline to Coumarin Dyes in Hydroxypropyl γ-Cyclodextrin

Ghosh, Subhadip, Mondal, Sudip Kumar, Sahu, Kalyanasis, Bhattacharyya, Kankan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 156 KB

english, 2006

17

Inelastic Electron Tunneling Spectroscopy and Vibrational Coupling

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 54 KB

english, 2006

18

Theoretical and Experimental Studies of the Spin Trapping of Inorganic Radicals by 5,5-Dimethyl-1-Pyrroline N -Oxide (DMPO). 1. Carbon Dioxide Radical Anion

Villamena, Frederick A., Locigno, Edward J., Rockenbauer, Antal, Hadad, Christopher M., Zweier, Jay L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 132 KB

english, 2006

19

Group Additivity Methods without Group Values

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 46 KB

english, 2006

20

Measurement of the Concentration of Mn 2+ and Mn 3+ in the Manganese-Catalyzed 1,4-Cyclohexanedione−Acid−Bromate Reaction Using Redox-Triggered Magnetic Resonance Spectroscopy

Britton, Melanie M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 130 KB

english, 2006

21

Systematic Approach To Obtain Analytic Solutions of Quasi Steady State Species in Reduced Mechanisms

Lu,, Law, Chung K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 145 KB

english, 2006

22

Vibrational Structures of Dimethyl Sulfide and Ethylene Sulfide Cations Studied by Vacuum-Ultraviolet Mass-Analyzed Threshold Ionization (MATI) Spectroscopy

Choi, Sunyoung, Choi, Kyo-Won, Kim, Sang Kyu, Chung, Sangyoon, Lee, Sungyul

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 193 KB

english, 2006

23

Rate-Determining Cooperative Effects of Bimolecular Reactions in Solution

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 133 KB

english, 2006

24

DFT Studies on the Magnetic Exchange Across the Cyanide Bridge

Atanasov, Mihail, Comba, Peter, Daul, Claude A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 225 KB

english, 2006

25

Rotational Spectra and Conformational Structures of 1-Phenyl-2-propanol, Methamphetamine, and 1-Phenyl-2-propanone

Tubergen, M. J., Lavrich, R. J., Plusquellic, D. F., Suenram, R. D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 191 KB

english, 2006

26

Aromatic Hydrocarbon Nitration under Tropospheric and Combustion Conditions. A Theoretical Mechanistic Study

Ghigo, Giovanni, Causà, Mauro, Maranzana, Andrea, Tonachini, Glauco

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 334 KB

english, 2006

27

Do Hydroxyl Radical−Water Clusters, OH(H 2 O) n , n = 1−5, Exist in the Atmosphere?

Allodi, Marco A., Dunn, Meghan E., Livada, Jovan, Kirschner, Karl N., Shields, George C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 126 KB

english, 2006

28

Infrared Spectra and Density Functional Calculations of CH 2 MHX and CH⋮MH 2 X Complexes Prepared in Reactions of Methyl Halides with Mo and W Atoms

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 253 KB

english, 2006

29

Conical Intersections in Thymine

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

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 249 KB

english, 2006

30

Polyacene Spacers in Intramolecular Magnetic Coupling

Ali, Md. Ehesan, Datta, Sambhu N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 94 KB

english, 2006

31

Heterogeneous Chemistry of Butanol and Decanol with Sulfuric Acid: Implications for Secondary Organic Aerosol Formation

Levitt, Nicholas P., Zhao, Jun, Zhang, Renyi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 78 KB

english, 2006

32

Classical vs Quantum Vibrational Energy Relaxation Pathways in Solvated Polyatomic Molecules

Ka, Being J., Geva, Eitan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 119 KB

english, 2006

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