Volume 110; Issue 15

Journal of Physical Chemistry A

Volume 110; Issue 15

1

Comparative DFT Study of van der Waals Complexes: Rare-Gas Dimers, Alkaline-Earth Dimers, Zinc Dimer, and Zinc-Rare-Gas Dimers

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 77 KB

english, 2006

2

Prying Apart a Water Molecule with Anionic H-Bonding: A Comparative Spectroscopic Study of the X - ·H 2 O (X = OH, O, F, Cl, and Br) Binary Complexes in the 600−3800 cm -1 Region

Roscioli, Joseph R., Diken, Eric G., Johnson, Mark A., Horvath, Samantha, McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 279 KB

english, 2006

3

Theoretical Study of the Relationship between the Nearest-Neighbor Exchange Coupling Interactions and the Number of Peripheral Complexes in the Cyano-Bridged CrMn 6 (CN) 6 and CrMn 2 (CN) 2 Clusters

Zhang, Yi-Quan, Luo, Cheng-Lin

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 365 KB

english, 2006

4

Synergism of Porphyrin-Core Saddling and Twisting of meso -Aryl Substituents

Rosa, Angela, Ricciardi, Giampaolo, Baerends, Evert Jan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 439 KB

english, 2006

5

Synthesis and Photophysical Properties of Silicon Phthalocyanines with Axial Siloxy Ligands Bearing Alkylamine Termini

Anula, H. M., Berlin, Jeffrey C., Wu, Hongqiao, Li, Ying-Syi, Peng, Xingzhan, Kenney, Malcolm E., Rodgers, Michael A. J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 187 KB

english, 2006

6

Tunneling in the Loss of Hydrogen Chloride from Isopropyl Chloride Cation

Choe, Joong Chul

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 147 KB

english, 2006

7

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

Matito, Eduard, Salvador, Pedro, Duran, Miquel, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 86 KB

english, 2006

8

Solvation of Na + in Argon Clusters

Ben El Hadj Rhouma, M., Calvo, F., Spiegelman, F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 292 KB

english, 2006

9

Kinetic Studies on the Reactions of Hydroxyl Radicals with Cyclic Ethers and Aliphatic Diethers

Moriarty, Jennie, Sidebottom, Howard, Wenger, John, Mellouki, Abdelwahid, Le Bras, Georges

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 9 KB

english, 2006

10

Accurate ab Initio Binding Energies of the Benzene Dimer

Park, Young Choon, Lee, Jae Shin

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 112 KB

english, 2006

11

Inelastic Neutron Scattering Spectrum of Cyclotrimethylenetrinitramine: A Comparison with Solid-State Electronic Structure Calculations

Ciezak, Jennifer A., Trevino, S. F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 325 KB

english, 2006

12

O−H Stretch Modes of Dodecahedral Water Clusters: A Statistical Ab Initio Study

Anick, David J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 317 KB

english, 2006

13

Vibrational Spectroscopic Studies of the Interaction of Water with Serine

Zhang, Peng, Zhang, Ying, Han, Shenghao, Yan, Qiwei, Ford, Robert C., Li, Jichen

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 106 KB

english, 2006

14

Fluorescence and REMPI Spectroscopy of Jet-Cooled Isolated 2-Phenylindene in the S 1 State

Müller, Christian, Klöppel-Riech, Michael, Schröder, Frauke, Schroeder, Jörg, Troe, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 248 KB

english, 2006

15

Combined Quantum Chemical Density Functional Theory and Spectroscopic Raman and UV−vis−NIR Study of Oligothienoacenes with Five and Seven Rings

Osuna, Reyes Malavé, Zhang, Xinnan, Matzger, Adam Jay, Hernández, Víctor, López Navarrete, Juan Teodomiro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 385 KB

english, 2006

16

Nuclear Magnetic Resonance Studies of Convection in the 1,4-Cyclohexanedione−Bromate−Acid Reaction

Britton, Melanie M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 383 KB

english, 2006

17

Determination of the Electron Affinity of the Acetyloxyl Radical (CH 3 COO) by Low-Temperature Anion Photoelectron Spectroscopy and ab Initio Calculations

Wang, Xue-Bin, Woo, Hin-Koon, Wang, Lai-Sheng, Minofar, Babak, Jungwirth, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 59 KB

english, 2006

18

Experimental and Theoretical Investigation on Binary Semiconductor Clusters of Bi/Si, Bi/Ge, and Bi/Sn

Sun, Shutao, Liu, Hongtao, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 291 KB

english, 2006

19

Enthalpy of Formation of the Cyclopentadienyl Radical: Photoacoustic Calorimetry and ab Initio Studies

Nunes, Paulo M., Agapito, Filipe, Costa Cabral, Benedito J., Borges dos Santos, Rui M., Martinho Simões, José A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 59 KB

english, 2006

20

Fenchone, Camphor, 2-Methylenefenchone and 2-Methylenecamphor: A Vibrational Circular Dichroism Study

Longhi, Giovanna, Abbate, Sergio, Gangemi, Roberto, Giorgio, Egidio, Rosini, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 219 KB

english, 2006

21

Electronic and Vibrational Spectroscopy and Vibrationally Mediated Photodissociation of V + (OCO)

Citir, Murat, Altinay, Gokhan, Metz, Ricardo B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 116 KB

english, 2006

22

Photoisomerizations of N 4 -Hydroxycytosines

Lapinski, Leszek, Nowak, Maciej J., Sobolewski, Andrzej L., Kierdaszuk, Borys

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 225 KB

english, 2006

23

Quantitative Single-Molecule Conformational Distributions: A Case Study with Poly-( l -proline)

Watkins, Lucas P., Chang, Hauyee, Yang, Haw

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 424 KB

english, 2006

24

Conformational Preference in Heteroatomic Analogues of Ethane, H 3 X−YH 3 (X = B, Al; Y = N, P): Implications of Charge Transfer

Mallajosyula, Sairam S., Datta, Ayan, Pati, Swapan K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 1.04 MB

english, 2006

25

Study of Molecular Quantum Similarity of Enantiomers of Amino Acids

Boon, Greet, Van Alsenoy, Christian, De Proft, Frank, Bultinck, Patrick, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 64 KB

english, 2006

26

First Principles Calculation of the Mechanical Compression of Two Organic Molecular Crystals

Zerilli, Frank J., Kuklja, Maija M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 325 KB

english, 2006

27

Excited Mixed-Valence States of Symmetrical Donor−Acceptor−Donor π Systems

Amthor, Stephan, Lambert, Christoph, Dümmler, Stefan, Fischer, Ingo, Schelter, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 388 KB

english, 2006

28

Photodecomposition of Peroxides Containing a 1,4-Bis(phenylethynyl)benzene Chromophore

Polyansky, Dmitry E., Danilov, Evgeny O., Voskresensky, Sergey V., Rodgers, Michael A. J., Neckers, Douglas C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 310 KB

english, 2006

29

Mono- and Bichromatic Electron Dynamics: LiH, a Test Case

Acocella, Angela, Jones, Garth A., Zerbetto, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 243 KB

english, 2006

30

Broadband Dielectric Study of Dynamics of Poly(vinyl pyrrolidone)−Ethylene Glycol Oligomer Blends

Shinyashiki, N., Sengwa, R. J., Tsubotani, S., Nakamura, H., Sudo, S., Yagihara, S.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 73 KB

english, 2006

31

TG-FTIR, DSC, and Quantum-Chemical Studies on the Thermal Decomposition of Quaternary Ethylammonium Halides

Sawicka, Marlena, Storoniak, Piotr, Błażejowski, Jerzy, Rak, Janusz

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 378 KB

english, 2006

32

Bridging the Gap between the Topological and Orbital Description of Hydrogen Bonding: The Case of the Formic Acid Dimer and Its Sulfur Derivatives

Gutiérrez-Oliva, Soledad, Joubert, Laurent, Adamo, Carlo, Bulat, Felipe A., Zagal, José H., Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 112 KB

english, 2006

33

High-Temperature Reactions of OH Radicals with Benzene and Toluene

Seta, Takamasa, Nakajima, Masakazu, Miyoshi, Akira

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 332 KB

english, 2006

34

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, 213 KB

english, 2006

35

Ab Initio Study of [ n . n ]Paracyclophane ( n = 2, 3) Complexes with Cations: Unprecedented Through-Space Substituent Effects

Frontera, Antonio, Quiñonero, David, Garau, Carolina, Costa, Antoni, Ballester, Pablo, Deyà, Pere M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 286 KB

english, 2006

36

Threshold Photoelectron−Photoion Coincidence Spectroscopy: Dissociation Dynamics and Thermochemistry of Ge(CH 3 ) 4 , Ge(CH 3 ) 3 Cl, and Ge(CH 3 ) 3 Br

Dávalos, Juan Z., Koizumi, Hideya, Baer, Tomas

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 151 KB

english, 2006