Volume 108; Issue 30

Journal of Physical Chemistry A

Volume 108; Issue 30

1

Local Effective Crystal Field Combined with Molecular Mechanics. Improved QM/MM Junction and Application to Fe(II) and Co(II) Complexes

Darkhovskii, M. B., Tchougréeff, A. L.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 284 KB

english, 2004

2

Adsorption of O, OH, and H 2 O on Pt-Based Bimetallic Clusters Alloyed with Co, Cr, and Ni

Balbuena, Perla B., Altomare, Diego, Vadlamani, Nagendra, Bingi, Sridhar, Agapito, Luis A., Seminario, Jorge M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 85 KB

english, 2004

3

A Novel Use of Negative Ion Mobility Spectrometry for Measuring Electron Attachment Rates

Tabrizchi, Mahmoud, Abedi, Azra

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 141 KB

english, 2004

4

Ab Initio Ionization Energy Thresholds of DNA and RNA Bases in Gas Phase and in Aqueous Solution

Crespo-Hernández, Carlos E., Arce, Rafael, Ishikawa, Yasuyuki, Gorb, Leonid, Leszczynski, Jerzy, Close, David M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 78 KB

english, 2004

5

Ab Initio Study of the Torsional Spectrum of Glycolaldehyde

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 156 KB

english, 2004

6

Theoretical Determination of Activation Free Energies for Alkaline Hydrolysis of Cyclic and Acyclic Phosphodiesters in Aqueous Solution

Chen, Xi, Zhan, Chang-Guo

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 86 KB

english, 2004

7

5f N −5f N -1 6d 1 Transitions of U 3+ and U 4+ Ions in High-symmetry Sites

Karbowiak, Mirosław, Drożdżyński, Janusz

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 193 KB

english, 2004

8

Electronic Population on Tungsten, Molybdenum, and Vanadium Atoms and 183 W, 95 Mo, and 51 V NMR in Polyoxometalates

Kazansky, Leonid P., Yamase, Toshihiro

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 246 KB

english, 2004

9

Dissociation Dynamics of Difluoroacetic Acid from the Ground and Excited Electronic States

Kumar, Awadhesh, Upadhyaya, Hari P., Naik, Prakash D.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 157 KB

english, 2004

10

Atmospheric Chemistry of n- C x F 2 x +1 CHO ( x = 1, 3, 4): Mechanism of the C x F 2 x +1 C(O)O 2 + HO 2 Reaction

Sulbaek Andersen, M. P., Stenby, C., Nielsen, O. J., Hurley, M. D., Ball, J. C., Wallington, T. J., Martin, J. W., Ellis, D. A., Mabury, S. A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 109 KB

english, 2004

11

Photoreversible Hydrogen Migration System in a Solid Argon Matrix Formed by the Reaction of Methyl Fluoride with Laser-Ablated Titanium Atoms

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 148 KB

english, 2004

12

Spectral, Kinetic, and Theoretical Studies of Sulfur-Centered Reactive Intermediates Derived from Thioethers Containing an Acetyl Group

Varmenot, Nicolas, Bergès, Jacqueline, Abedinzadeh, Zohreh, Scemama, Anthony, Strzelczak, Grazyna, Bobrowski, Krzysztof

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 308 KB

english, 2004

13

Structure and Properties of the Open-Chain Calcium-Doped Carbon Clusters CaC n , CaC n + , and CaC n - ( n = 1−8)

Largo, Antonio, Redondo, Pilar, Barrientos, Carmen

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

14

An Integrated Molecular Orbital + Molecular Orbital (IMOMO) Study of the O + H−R → OH + R • Reaction Class

Li, Qian Shu, Zhao, Qinghua, Zhang, Shaowen

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 133 KB

english, 2004

15

Reactions of Laser-Ablated Palladium and Platinum Atoms with Ethylene: An Infrared Study of the Palladium Complex and Platinum Insertion Product Isolated in Solid Argon

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 164 KB

english, 2004

16

Restricted Conformational Flexibility of Furanose Derivatives: Ab Initio Interpretation of Their Nuclear Spin−Spin Coupling Constants

Bouř, Petr, Raich, Ivan, Kaminský, Jakub, Hrabal, Richard, Čejka, Jan, Sychrovský, Vladimír

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 158 KB

english, 2004

17

Kinetics of HCl Uptake on Ice at 190 and 203 K: Implications for the Microphysics of the Uptake Process

Huthwelker, Thomas, Malmström, Maria E., Helleis, Frank, Moortgat, Geert K., Peter, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 271 KB

english, 2004

18

Formation of Iodine Monoxide Radical from the Reaction of CH 2 I with O 2

Enami, Shinichi, Ueda, Junya, Goto, Masashi, Nakano, Yukio, Aloisio, Simone, Hashimoto, Satoshi, Kawasaki, Masahiro

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 52 KB

english, 2004

19

Influence of s and d Orbital Occupation on the Binding of Metal Ions to Imidazole

Rannulu, N. S., Amunugama, R., Yang, Zhibo, Rodgers, M. T.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 233 KB

english, 2004

20

Density Functional Theory Study of the Hydrogen Bonding Interaction of 1:1 Complexes of Formamide with Glycine

Shi, Yun, Zhou, Zheng-yu, Zhang, Hai-tao

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 84 KB

english, 2004

21

Excited-State Dynamics of trans - and cis -Azobenzene after UV Excitation in the ππ* Band

Satzger, H., Root, C., Braun, M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 271 KB

english, 2004

22

Two-Photon Absorption Cross Sections of trans -Stilbene, and 7,8-Disubstituted Stilbenes in Different Molecular Conformations: A Model Exact Study

Jha, Prakash Chandra, Das, Mousumi, Ramasesha, S.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 128 KB

english, 2004