Volume 106; Issue 39

Journal of Physical Chemistry A

Volume 106; Issue 39

1

Density Functional Study and Normal-Mode Analysis of the Bindings and Vibrational Frequency Shifts of the Pyridine−M (M = Cu, Ag, Au, Cu + , Ag + , Au + , and Pt) Complexes

Wu, De-Yin, Ren, Bin, Jiang, Yu-Xiong, Xu, Xin, Tian, Zhong-Qun

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 189 KB

english, 2002

2

Influence of Substituents on Cation−π Interactions. 2. Absolute Binding Energies of Alkali Metal Cation−Fluorobenzene Complexes Determined by Threshold Collision-Induced Dissociation and Theoretical Studies

Amunugama, R., Rodgers, M. T.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 221 KB

english, 2002

3

Isotope Effects in the Formation of Molecular Hydrogen on a Graphite Surface via an Eley−Rideal Mechanism

Meijer, Anthony J. H. M., Farebrother, Adam J., Clary, David C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 496 KB

english, 2002

4

Halogen Bond in (CH 3 ) n X (X = N, P, n = 3; X = S, n = 2) and (CH 3 ) n XO (X = N, P, n = 3; X = S, n = 2) Adducts with CF 3 I. Structural and Energy Analysis Including Relativistic Zero-Order Regular Approximation Approach in a Density Functional Theory Framework

Romaniello, Pina, Lelj, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 162 KB

english, 2002

5

Decomposition of HMX at Extreme Conditions: A Molecular Dynamics Simulation

Manaa, M. Riad, Fried, Laurence E., Melius, Carl F., Elstner, Marcus, Frauenheim, Th.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 125 KB

english, 2002

6

Electron Localization in Solid Acetonitrile

Shkrob, Ilya A., Takeda, Keiji, Williams, Ffrancon

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 415 KB

english, 2002

7

Theoretical Study of the aza-Wittig Reactions of X 3 PNH (X=H and Cl) with Formaldehyde in Gas Phase and in Solution

Xue, Ying, Xie, Daiqian, Yan, Guosen

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 158 KB

english, 2002

8

Electron Localization in Liquid Acetonitrile

Shkrob, I. A., Sauer, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 230 KB

english, 2002

9

Rotational-Level Dependence of OH A 2 Σ + Quenching at 242 and 196 K

Hemming, Brooke L., Crosley, David R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002

10

Theoretical Investigation of the Kinetics for the Reactions of H with GeH (4- n ) F n ( n = 0, 1, 2, 3)

Zhang, Qingzhu, Wang, Shaokun, Gu, Yueshu

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 151 KB

english, 2002

11

Ohmic Brownian Oscillator Approach to Hole-Burning and Photon-Echo Spectroscopies

Toutounji, Mohamad

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

12

Pulse Radiolysis Study on Reactions of a Hydrated Electron with Europium(III)−Aminopolycarboxylate Complexes in Aqueous Perchlorate Media

Nagaishi, Ryuji, Kimura, Takaumi, Yoshida, Yoichi, Kozawa, Takahiro, Tagawa, Seiichi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 142 KB

english, 2002

13

Comparative G2(MP2) Molecular Orbital Study of B 3 H 7 XH 3 and H 3 BXH 3 Donor−Acceptor Complexes (X = N, P, and As)

Es-sofi, A., Serrar, C., Ouassas, A., Jarid, A., Boutalib, A., Nebot-Gil, I., Tomás, F.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 97 KB

english, 2002

14

Ab Initio Study of the Thiolysis of Trimethyl Phosphate Ester in the Gas Phase

Menegon, Guilherme, Loos, Michel, Chaimovich, Hernan

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 116 KB

english, 2002

15

Physicochemical Interpretation of Molecular Connectivity Indices

Estrada, Ernesto

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

16

A Computational Study of the Hydration of the OH Radical

Hamad, S., Lago, S., Mejías, J. A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 199 KB

english, 2002

17

Reaction Kinetics in the Ionic Liquid Methyltributylammonium Bis(trifluoromethylsulfonyl)imide. Pulse Radiolysis Study of 4-Mercaptobenzoic Acid

Grodkowski, J., Neta, P.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 105 KB

english, 2002

18

Substituent Effects in Molecular Electronic Relaxation Dynamics via Time-Resolved Photoelectron Spectroscopy: ππ* States in Benzenes

Lee, Shih-Huang, Tang, Kuo-Chun, Chen, I-Chia, Schmitt, M., Shaffer, J. P., Schultz, T., Underwood, Jonathan G., Zgierski, M. Z., Stolow, Albert

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 280 KB

english, 2002

19

Reactions of Zirconium and Hafnium Atoms with Ammonia. Matrix Infrared Spectra and Density Functional Calculations of the MNH 3 and H 2 MNH (M = Zr and Hf) Molecules

Zhou, Mingfei, Chen, Mohua, Zhang, Luning, Lu, Hao

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 161 KB

english, 2002

20

Theoretical Study of the Adsorption of Bisulfate on Small Gold Clusters

Legault, Marc D., Bacelo, Daniel E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

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