Volume 109; Issue 33

Journal of Physical Chemistry A

Volume 109; Issue 33

1

Group Additive Values for the Gas Phase Standard Enthalpy of Formation of Hydrocarbons and Hydrocarbon Radicals

Sabbe, Maarten K., Saeys, Mark, Reyniers, Marie-Françoise, Marin, Guy B., Van Speybroeck, Veronique, Waroquier, Michel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 301 KB

english, 2005

2

Photophysical Properties of a Series of Free-Base Corroles

Ding, Tang, Alemán, Elvin A., Modarelli, David A., Ziegler, Christopher J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 247 KB

english, 2005

3

Potential Energy Surfaces, Product Distributions and Thermal Rate Coefficients of the Reaction of O(3P) with C2H4(X1Ag): A Comprehensive Theoretical Study

Nguyen, Thanh Lam, Vereecken, Luc, Hou, Xin Juan, Nguyen, Minh Tho, Peeters, Jozef

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 218 KB

english, 2005

4

Molecular Modeling of the Short-Side-Chain Perfluorosulfonic Acid Membrane

Paddison, Stephen J., Elliott, James A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 415 KB

english, 2005

5

Mechanism of an Exceptional Class of Photostabilizers: A Seam of Conical Intersection Parallel to Excited State Intramolecular Proton Transfer (ESIPT) in o -Hydroxyphenyl-(1,3,5)-triazine

Paterson, Martin J., Robb, Michael A., Blancafort, Lluís, DeBellis, Anthony D.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 423 KB

english, 2005

6

Basis Set and Density Functional Dependence of Vibrational Raman Optical Activity Calculations

Reiher, Markus, Liégeois, Vincent, Ruud, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 167 KB

english, 2005

7

On the Nature of Metal−Carbon Bonding: AIM and ELF Analyses of MCH n ( n = 1−3) Compounds Containing Early Transition Metals

Vidal, Isaac, Melchor, Santiago, Dobado, José A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 182 KB

english, 2005

8

Fluorescence Modulation with Photochromic Switches

Raymo, Françisco M., Tomasulo, Massimiliano

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 596 KB

english, 2005

9

Theoretical Study of the Diels−Alder Reactions between Singlet ( 1 Δ g ) Oxygen and Acenes

Chien, Siu-Hung, Cheng, Mei-Fun, Lau, Kai-Chung, Li, Wai-Kee

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 337 KB

english, 2005

10

On the Spectral Similarity of Bridging and Nonbridging Oxygen in Tellurites

Hart, R. T., Zwanziger, J. W., Werner-Zwanziger, U., Yates, J. R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 181 KB

english, 2005

11

Generation of Orbitals that Control Molecular Reactivity: Projected Reactive Orbital Approach

Hirao, Hajime, Ohwada, Tomohiko

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 156 KB

english, 2005

12

Surface-Enhanced Raman Spectroscopy as a Probe of Competitive Binding by Anions to Citrate-Reduced Silver Colloids

Bell, Steven E. J., Sirimuthu, Narayana M. S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 92 KB

english, 2005

13

Evaporation of Water through Butanol Films at the Surface of Supercooled Sulfuric Acid

Lawrence, Jennifer R., Glass, Samuel V., Nathanson, Gilbert M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 347 KB

english, 2005

14

Anion Chelation-Induced Porphyrin Protonation and Its Application for Chloride Anion Sensing

Zhang, Ying, Li, Mei Xian, Lü, Meng Yuan, Yang, Rong Hua, Liu, Feng, Li, Ke An

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 201 KB

english, 2005

15

Scaled Opposite Spin Second Order Møller−Plesset Theory with Improved Physical Description of Long-Range Dispersion Interactions

Lochan, Rohini C., Jung, Yousung, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 256 KB

english, 2005

16

Spectroscopic and Excited-State Properties of Tri-9-anthrylborane I: Solvent Polarity Effects

Kitamura, Noboru, Sakuda, Eri

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 138 KB

english, 2005

17

Photophysical Properties of Borondipyrromethene Analogues in Solution

Qin, Wenwu, Baruah, Mukulesh, Van der Auweraer, Mark, De Schryver, Frans C., Boens, Noël

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 623 KB

english, 2005

18

Trends in R−X Bond Dissociation Energies (R = Me, Et, i -Pr, t -Bu; X = H, CH 3 , OCH 3 , OH, F): A Surprising Shortcoming of Density Functional Theory

Izgorodina, Ekaterina I., Coote, Michelle L., Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 135 KB

english, 2005

19

Temperature Dependence of Local Density Augmentation for Acetophenone N,N,N ‘ ,N ‘ -Tetramethylbenzidine Exciplex in Supercritical Water

Aizawa, Takafumi, Kanakubo, Mitsuhiro, Hiejima, Yusuke, Ikushima, Yutaka, Smith, Richard L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 273 KB

english, 2005

20

Efficient Multipole Model and Linear Scaling of NDDO-Based Methods

Tokmachev, A. M., Tchougréeff, A. L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 116 KB

english, 2005

21

Topological Analysis of the Electron Density in Model Azolium Systems for Thiamin Structure−Function: Sulfur Is the Electron Sink and Positively Polarized Carbanions Act as Nucleophiles

DuPré, Donald B., Wong, John L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 813 KB

english, 2005

22

The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical

Fascella, Simone, Cavallotti, Carlo, Rota, Renato, Carrà, Sergio

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 442 KB

english, 2005

23

Potential Energy Surfaces for Gas-Phase S N 2 Reactions Involving Nitriles and Substituted Nitriles

Fridgen, Travis D., Burkell, Jami L., Wilsily, Ashraf N., Braun, Vicki, Wasylycia, Josh, McMahon, Terry B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 254 KB

english, 2005

24

Peculiarities of Magnetic and Spin Effects in a Biradical/Stable Radical Complex (Three-Spin System). Theory and Comparison with Experiment

Magin, Ilya M., Purtov, Petr A., Kruppa, Alexander I., Leshina, Tatiana V.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 114 KB

english, 2005

25

M 5 H 5 X (M = Ag, Au, Pd, Pt; X = Si, Ge, P, S): Hydrometal Pentagons with D 5 h Planar Pentacoordinate Nonmetal Centers

Li, Si-Dian, Miao, Chang-Qing

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 190 KB

english, 2005

26

Formamide Tautomerization: Catalytic Role of Formic Acid

Hazra, Montu K., Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 330 KB

english, 2005

27

CH···O and CH···F Links Form the Cage Structure of Dioxane−Trifluoromethane

Favero, Laura B., Giuliano, B. Michela, Melandri, Sonia, Maris, Assimo, Ottaviani, Paolo, Velino, Biagio, Caminati, Walther

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 76 KB

english, 2005

28

Surfactant Control of Gas Uptake: Effect of Butanol Films on HCl and HBr Entry into Supercooled Sulfuric Acid

Lawrence, Jennifer R., Glass, Samuel V., Park, Seong-Chan, Nathanson, Gilbert M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 222 KB

english, 2005

29

Temperature Dependence of Anisotropy Decay and Solvation Dynamics of Coumarin 153 in γ-Cyclodextrin Aggregates

Roy, Durba, Mondal, Sudip Kumar, Sahu, Kalyanasis, Ghosh, Subhadip, Sen, Pratik, Bhattacharyya, Kankan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 126 KB

english, 2005

30

Theoretical Isotropic Hyperfine Coupling Constants of Third-Row Nuclei ( 29 Si, 31 P, and 33 S)

Hermosilla, L., Calle, P., García de la Vega, J. M., Sieiro, C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 237 KB

english, 2005

31

Three-State Conical Intersections in Nucleic Acid Bases

Matsika, Spiridoula

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 269 KB

english, 2005

32

Quantum Chemical Studies of Mononuclear Zinc Species of Hydration and Hydrolysis

Zhu, Mengqiang, Pan, Gang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 135 KB

english, 2005

33

Electron Density and Energy Decomposition Analysis in Hydrogen-Bonded Complexes of Azabenzenes with Water, Acetamide, and Thioacetamide

Senthilkumar, L., Ghanty, Tapan K., Ghosh, Swapan K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 279 KB

english, 2005

34

Structures and Energetics of Hydrated Oxygen Anion Clusters

Chipman, Daniel M., Bentley, John

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 580 KB

english, 2005

35

Spectroscopic and Excited-State Properties of Tri-9-anthrylborane II: Electroabsorption and Electrofluorescence Spectra

Kitamura, Noboru, Sakuda, Eri, Yoshizawa, Tomokazu, Iimori, Toshifumi, Ohta, Nobuhiro

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 211 KB

english, 2005

36

Time Evolution of Density Fluctuation in the Supercritical Region. 2. Comparison of Hydrogen- and Non-hydrogen-Bonded Fluids

Kajiya, Daisuke, Nishikawa, Keiko, Saitow, Ken-ichi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

37

Probing Weak Molecular Orbital Interactions in Non-Conjugated Diene Molecules by Means of Near-Edge X-ray Absorption Spectroscopy

Felicíssimo, V. C., Cesar, A., Luo, Y., Gel'mukhanov, F., Ågren, H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 251 KB

english, 2005

38

Thermal Decomposition of the Perfluorinated Peroxides CF 3 OC(O)OOC(O)F and CF 3 OC(O)OOCF 3

Burgos Paci, Maximiliano A., Argüello, Gustavo A., García, Plácido, Willner, Helge

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

39

Novel Cage Clusters of MoS 2 in the Gas Phase

Singh, D. M. David Jeba, Pradeep, T., Bhattacharjee, Joydeep, Waghmare, U. V.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005