Volume 109; Issue 14

Journal of Physical Chemistry A

Volume 109; Issue 14

1

Predicted High-Energy Molecules: Helical All-Nitrogen and Helical Nitrogen-Rich Ring Clusters

Wang, Lijie, Mezey, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 220 KB

english, 2005

2

N 4 Ring as a Square Planar Ligand in Novel MN 4 Species

Cheng, Li Ping, Li, Qian Shu

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 190 KB

english, 2005

3

Master Equation Simulations of Bistable and Excitable Dynamics in a Model of a Thermochemical System

Nowakowski, Bogdan, Kawczyński, Andrzej L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 96 KB

english, 2005

4

Excited States of Porphyrin Isomers and Porphycene Derivatives: A SAC-CI Study

Hasegawa, Jun-ya, Takata, Koji, Miyahara, Tomoo, Neya, Saburo, Frisch, Michael J., Nakatsuji, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 338 KB

english, 2005

5

Excited-State Intramolecular Proton Transfer: A Survey of TDDFT and RI-CC2 Excited-State Potential Energy Surfaces

Aquino, Adelia J. A., Lischka, Hans, Hättig, Christof

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 152 KB

english, 2005

6

Comparison among Four Different Ways to Condense the Fukui Function

Tiznado, W., Chamorro, E., Contreras, R., Fuentealba, P.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 459 KB

english, 2005

7

Mechanism of Scandium Ion Catalyzed Diels−Alder Reaction of Anthracenes with Methyl Vinyl Ketone

Fukuzumi, Shunichi, Yuasa, Junpei, Miyagawa, Toshio, Suenobu, Tomoyoshi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 215 KB

english, 2005

8

The Effect of Low-Temperature Dynamics of the Dimethylammonium Group in [(CH 3 ) 2 NH 2 ] 3 Sb 2 Cl 9 on Proton Spin−Lattice Relaxation and Narrowing of the Proton NMR Line

Latanowicz, L., Medycki, W., Jakubas, R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 111 KB

english, 2005

9

Computational Study of the Reaction of Fluorine Atom with Acetone

Li, Yuzhen, Li, Hui, Hou, Hua, Wang, Baoshan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 311 KB

english, 2005

10

Femtosecond Time-Resolved Absorption Spectroscopy of Astaxanthin in Solution and in α-Crustacyanin

Ilagan, Robielyn P., Christensen, Ronald L., Chapp, Timothy W., Gibson, George N., Pascher, Torbjörn, Polívka, Tomáš, Frank, Harry A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 657 KB

english, 2005

11

Direct Dynamics Study of Ultrafast Vibrational Energy Relaxation in Ice Ih

Bäcktorp, Carina, Poulsen, Jens Aage, Nyman, Gunnar

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 134 KB

english, 2005

12

Chiral Recognition in Cyclic α-Hydroxy Carbonyl Compounds: A Theoretical Study

Alkorta, Ibon, Picazo, Oscar, Elguero, Jose

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 58 KB

english, 2005

13

Impact of Extended π Conjugation on Methyl Rotor-Induced IVR in Aromatic Molecules

Biswas, Partha, Panja, Sujit S., Manogaran, S., Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 251 KB

english, 2005

14

An Infrared Investigation of the (CO 2 ) n - Clusters: Core Ion Switching from Both the Ion and Solvent Perspectives

Shin, J.-W., Hammer, N. I., Johnson, M. A., Schneider, H., Glöβ, A., Weber, J. M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 378 KB

english, 2005

15

Rotational and Vibrational Relaxation of Methane Excited to 2ν 3 in CH 4 /H 2 and CH 4 /He Mixtures at 296 and 193 K from Double-Resonance Measurements

Menard-Bourcin, F., Boursier, C., Doyennette, L., Menard, J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 622 KB

english, 2005

16

Theoretical Study of the α-Cyclodextrin Dimer

Nascimento,, Clebio S., Anconi, Cleber P. A., Dos Santos, Hélio F., De Almeida, Wagner B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 1.49 MB

english, 2005

17

Ab Initio Calculation of Torsion and Inversion Barriers of the Amino Group in Aminopyrimidines

Golovacheva, Anna Yu., Romanov, Alexey N., Sulimov, Vladimir B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 68 KB

english, 2005

18

Water Dependence of the HO 2 Self Reaction: Kinetics of the HO 2 −H 2 O Complex

Kanno, Nozomu, Tonokura, Kenichi, Tezaki, Atsumu, Koshi, Mitsuo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 103 KB

english, 2005

19

Direct ab Initio Dynamics Calculation of the Reaction Rates of CH 3 OCl with OH

He, Hong-qing, Liu, Jing-yao, Li, Ze-sheng, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 221 KB

english, 2005

20

Ground Electronic States of RbO 2+ , CsO 2+ and FrO 2 : The Ionization Energies of RbO 2 and CsO 2

Lee, Edmond P. F., Wright, Timothy G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 54 KB

english, 2005

21

Coherent Raman Spectra of the ν 1 Mode of Carbon Suboxide

Masiello, Tony, Voorhees, Andrea J., Abel, Mark J., Nibler, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 178 KB

english, 2005

22

On the Excited States Involved in the Luminescent Probe [Ru(bpy) 2 dppz] 2+

Batista, Enrique R., Martin, Richard L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 286 KB

english, 2005

23

Isotope Effects on the Unimolecular Dissociation of Ionized 3-Methyl-2-butanol: Reactions via a Long-Lived C−H−C Hydrogen-Bridged Ion-Neutral Complex

Hammerum, Steen, Jensen, Lars Bo, Mohr, Malene

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 189 KB

english, 2005

24

Ab Initio Investigation of Vibrational Spectra of Water−(CO 2 ) n Complexes ( n = 1, 2)

Danten, Y., Tassaing, T., Besnard, M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 136 KB

english, 2005