Volume 111; Issue 2

Journal of Physical Chemistry A

Volume 111; Issue 2

1

The Influence of Electric Field on the Global and Local Reactivity Descriptors: Reactivity and Stability of Weakly Bonded Complexes

Chandrakumar, K. R. S., Pal, Sourav, Kar, Rahul

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 122 KB

english, 2007

2

Application of Density Functional Theory and Vibrational Spectroscopy Toward the Rational Design of Ionic Liquids

Katsyuba, Sergey A., Zvereva, Elena E., Vidiš, Ana, Dyson, Paul J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 627 KB

english, 2007

3

Parity Alternation of Ground-State P n - and P n + ( n = 3−15) Phosphorus Clusters

Chen, M. D., Chen, Q. B., Liu, J., Zheng, L. S., Zhang, Q. E., Au, C. T.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 302 KB

english, 2007

4

Structures of the Hexafluorocyclopropane, Octafluorocyclobutane, and Decafluorocyclopentane Radical Anions Probed by Experimental and Computational Studies of Anisotropic Electron Spin Resonance (ESR) Spectra

Shiotani, Masaru, Lund, Anders, Lunell, Sten, Williams, Ffrancon

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 943 KB

english, 2007

5

Structures and Spectroscopic Properties of Bis(phthalocyaninato) Yttrium and Lanthanum Complexes: Theoretical Study Based on Density Functional Theory Calculations

Zhang, Yuexing, Cai, Xue, Zhou, Yang, Zhang, Xianxi, Xu, Hui, Liu, Zhongqiang, Li, Xiyou, Jiang, Jianzhuang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 312 KB

english, 2007

6

Quantum Treatment of Hydrogen Nuclei in Primary Kinetic Isotope Effects in a Thermal [1,5]-Sigmatropic Hydrogen (or Deuterium) Shift from ( Z )-1,3-Pentadiene

Itou, Yasuaki, Mori, Seiji, Udagawa, Taro, Tachikawa, Masanori, Ishimoto, Takayoshi, Nagashima, Umpei

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 148 KB

english, 2007

7

An Ab Initio Study of the Excited States, Isomerization Energy Profiles and Conical Intersections of a Chiral Cyclohexylidene Derivative

Schreiber, Marko, Barbatti, Mario, Zilberg, Shmuel, Lischka, Hans, González, Leticia

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 153 KB

english, 2007

8

Enantioselectivity Reversal by Achiral Additives in the Soai Reaction: A Kinetic Understanding

Lavabre, Dominique, Micheau, Jean-Claude, Rivera Islas, Jesús, Buhse, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 75 KB

english, 2007

9

Accurate Calculation of the Phenyl Radical's Magnetic Inequivalency, Relative Orientations of Its Spin Hamiltonian Tensors, and Its Electronic Spectrum

Mattar, Saba M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 350 KB

english, 2007

10

A Theoretical Study of Calcium Monohydride, CaH: Low-Lying States and Their Permanent Electric Dipole Moments

Kerkines, Ioannis S. K., Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 67 KB

english, 2007

11

Theoretical Studies on the Excited States, DNA Photocleavage, and Spectral Properties of Complex [Ru(phen) 2 (6-OH-dppz)] 2+

Xu, Lian-Cai, Li, Jun, Shen, Yong, Zheng, Kang-Cheng, Ji, Liang-Nian

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 451 KB

english, 2007

12

Intermolecular Electron Transfer from Excited Benzophenone Ketyl Radical

Sakamoto, Masanori, Cai, Xichen, Kim, Sung Sik, Fujitsuka, Mamoru, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 305 KB

english, 2007

13

Electron Binding Capabilities of Some Silylenes Having Small Singlet−Triplet Splittings or Triplet Ground States

Kalcher, Josef, Skurski, Piotr, Simons, Jack

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 404 KB

english, 2007

14

Theoretical and Experimental Studies of the Spin Trapping of Inorganic Radicals by 5,5-Dimethyl-1-Pyrroline N -Oxide (DMPO). 2. Carbonate Radical Anion

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

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 192 KB

english, 2007

15

Electronic Interactions and Their Influence on the Conformational Stability of trans -2-Halocyclopentanol

Tormena, Cláudio F., dos Santos, Francisco P., Neto, Alvaro Cunha, Rittner, Roberto, Yoshinaga, Fabiana, Temistocles, Jacqueline C. T.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 42 KB

english, 2007

16

Sputtering of C 60 Fullerenes Physisorbed on Ar, Xe, H 2 O, O 2 , and C 8 F 18 Matrix Films Studied with Time-of-Flight Secondary Ion Mass Spectrometry

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 71 KB

english, 2007

17

Short Strong Hydrogen Bonds in 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene: An Outlier to Current Hydrogen Bonding Theory?

Sørensen, Jesper, Clausen, Henrik F., Poulsen, Rasmus D., Overgaard, Jacob, Schiøtt, Birgit

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 114 KB

english, 2007

18

Effects of Proximity on the Relaxation Dynamics of Flindersine and 6(5 H )-Phenanthridinone

Gentili, Pier Luigi, Ortica, Fausto, Romani, Aldo, Favaro, Gianna

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 228 KB

english, 2007

19

Spectroscopic Characterization of Novel Polycyclic Aromatic Polymers

O'Neill, Luke, Lynch, Patrick, McNamara, Mary, Byrne, Hugh J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 131 KB

english, 2007

20

Kinetic and Mechanistic Studies of the I 2 /O 3 Photochemistry

Gómez Martín, Juan Carlos, Spietz, Peter, Burrows, John P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 537 KB

english, 2007

21

Deprotonation Dynamics and Stokes Shift of Pyranine (HPTS)

Spry, D. B., Goun, A., Fayer, M. D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 245 KB

english, 2007

22

Excited States and Two-Photon Absorption of Some Novel Thiophenyl Pt(II)−Ethynyl Derivatives

Glimsdal, Eirik, Carlsson, Marcus, Eliasson, Bertil, Minaev, Boris, Lindgren, Mikael

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 274 KB

english, 2007

23

Theoretical Evidence for C-F Bond Activation by a Fluoro-calix[4]pyrrole- tert -amine Macrocycle

Marquez, Manuel, Gonzalez, Carlos

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 225 KB

english, 2007

24

The Behavior of Exciplex Decay Processes and Interplay of Radiationless Transition and Preliminary Reorganization Mechanisms of Electron Transfer in Loose and Tight Pairs of Reactants

Kuzmin, Michael G., Soboleva, Irina V., Dolotova, Elena V.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 152 KB

english, 2007

25

Electronic Structures and Spectroscopic Properties of Mono- and Binuclear d 8 Complexes: A Theoretical Exploration on Promising Phosphorescent Materials

Pan, Qing-Jiang, Zhang, Hong-Xing, Zhou, Xin, Fu, Hong-Gang, Yu, Hai-Tao

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 304 KB

english, 2007

26

Molecular Dynamics Simulation of the Reaction of Hydration of Formaldehyde Using a Potential Based on Solute−Solvent Interaction Energy Components

Arroyo, S. Tolosa, Martín, J. A. Sansón, García, A. Hidalgo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 165 KB

english, 2007