Volume 105; Issue 8

Journal of Physical Chemistry A

Volume 105; Issue 8

1

Nitromethyl Radical, Cation, and Anion. A Neutralization and Electron Photodetachment−Reionization Mass Spectrometric and ab Initio Computational Study of [C,H2,N,O2] Isomers

Polášek, Miroslav, Tureček, František

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 316 KB

english, 2001

2

Quantum/Classical Mechanical Comparison of Cation−π Interactions between Tetramethylammonium and Benzene

Felder, Clifford, Jiang, Hua-Liang, Zhu, Wei-Liang, Chen, Kai-Xian, Silman, Israel, Botti, Simone A., Sussman, Joel L.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 117 KB

english, 2001

3

Mechanism for Unimolecular Decomposition of HMX (1,3,5,7-Tetranitro-1,3,5,7-tetrazocine), an ab Initio Study

Chakraborty, Debashis, Muller, Richard P., Dasgupta, Siddharth, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 206 KB

english, 2001

4

Theoretical Study of Tautomeric Forms of Uracil. 1. Relative Order of Stabilities and Their Relation to Proton Affinities and Deprotonation Enthalpies

Kryachko, Eugene S., Nguyen, Minh Tho, Zeegers-Huyskens, Thérèse

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 151 KB

english, 2001

5

Gas-Phase Spectroscopy of the Unstable Acetonitrile N -Oxide Molecule, CH 3 CNO

Pasinszki, Tibor, Westwood, Nicholas P. C.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 124 KB

english, 2001

6

Ultrafast Energy Equilibration in Hydrogen-Bonded Liquids

Lock, A. J., Woutersen, S., Bakker, H. J.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 129 KB

english, 2001

7

Ab Initio MCSCF Study on Eight π-Electron Heterocyclic Conjugated Systems: Energy Component Analysis of the Pseudo-Jahn−Teller Distortion from Planarity

Toyota, Azumao, Shiota, Masahiro, Nagae, Yukihiko, Koseki, Shiro

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 84 KB

english, 2001

8

Simple Scheme To Evaluate Crystal Nonlinear Susceptibilities: Semiempirical AM1 Model Investigation of 3-Methyl-4-nitroaniline Crystal

Castet, Frédéric, Champagne, Benoît

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 58 KB

english, 2001

9

Binding Energy in and Equilibrium Constant of Formation for the Dodecahedrane Compounds He@C 20 H 20 and Ne@C 20 H 20

Jiménez-Vázquez, Hugo A., Tamariz, Joaquín, Cross, R. James

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 44 KB

english, 2001

10

A Study of Silver (I) Ion−Organonitrile Complexes: Ion Structures, Binding Energies, and Substituent Effects %Pages 716 and 718. The captions to Figures 5, 6, and 9 do not match the artwork. These three figures should appear as

Shoeib, Tamer, El Aribi, Houssain, Hopkinson, Alan C.

Journal:

Journal of Physical Chemistry A

Year:

2001

File:

PDF, 20 KB

2001

11

An ab Initio Study of Hydrogen Bonding Effects on the 15 N and 1 H Chemical Shielding Tensors in the Watson−Crick Base Pairs

Czernek, Jiří

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 92 KB

english, 2001

12

Molecular Dynamics Simulation Study of the Influence of Conformation on the Solvation Thermodynamics of 1,2-Dimethoxyethane and 1,2-Dimethoxypropane in Aqueous Solution

Smith, Grant D., Bedrov, Dmitry

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 56 KB

english, 2001

13

Determination of the Equilibrium Constant and Thermodynamic Parameters for the Reaction of Pentadienyl Radicals with O 2

Zils, Régis, Inomata, Satoshi, Imamura, Takashi, Miyoshi, Akira, Washida, Nobuaki

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 79 KB

english, 2001

14

Internal Bond Rotation in Substituted Methyl Radicals, H 2 B−CH 2 , H 3 C−CH 2 , H 2 N−CH 2 , and HO−CH 2 : Hardness Profiles

Uchimaru, Tadafumi, Chandra, Asit K., Kawahara, Shun-ichi, Matsumura, Kazunari, Tsuzuki, Seiji, Mikami, Masuhiro

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 423 KB

english, 2001

15

Theoretical Studies of Competing Reaction Pathways and Energy Barriers for Alkaline Ester Hydrolysis of Cocaine

Zhan, Chang-Guo, Landry, Donald W.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 90 KB

english, 2001

16

State-Specific Brillouin−Wigner Multireference Coupled Cluster Study of the Singlet−Triplet Separation in the Tetramethyleneethane Diradical

Pittner, Jiří, Nachtigall, Petr, Čársky, Petr, Hubač, Ivan

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 31 KB

english, 2001

17

Formation of CH 3 CFCl + from Photoionization of CH 3 CFCl 2 : An Application of Threshold Photoelectron Photoion Coincidence (TPEPICO) Technique

Chiang, Su-Yu, Lee, Yu-Chang, Lee, Yuan-Pern

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 96 KB

english, 2001

18

To The Journal of Physical Chemistry Authors and Reviewers

Journal:

Journal of Physical Chemistry A

Year:

2001

File:

PDF, 7 KB

2001

19

A Confined Electron Spherical Void Model in Sonoluminescence

Liu, Zhongzhu, Yu, Liangying, Luo, Jun

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 37 KB

english, 2001

20

Collision Energy Dependence on the Microsolvated S N 2 Reaction of F - (H 2 O) with CH 3 Cl: A Full Dimensional Ab Initio Direct Dynamics Study

Tachikawa, Hiroto

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 191 KB

english, 2001

21

Diffusion of Aromatic Hydrocarbons in n -Alkanes and Cyclohexanes

Kowert, Bruce A., Dang, Nhan C., Sobush, Kurtis T., Seele, Louis G.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 70 KB

english, 2001

22

Factors Affecting the Rate of Decay of the First Excited Singlet State of Molecular Oxygen O 2 (a 1 Δ g ) in Supercritical Fluid Carbon Dioxide

Worrall, David R., Abdel-Shafi, Ayman A., Wilkinson, Francis

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 127 KB

english, 2001

23

Announcement from the American Chemical Society Division of Physical Chemistry

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 14 KB

english, 2001

24

Valence Orbital Electron Momentum Spectroscopy For N 2 O

Wang, Feng, Brunger, Michael J., Larkins, Frank P.

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 63 KB

english, 2001

25

Bonding of α-Dicarbonyls to Nickel: Structural and Vibrational Analysis

Rochefort, Alain, McBreen, Peter

Journal:

Journal of Physical Chemistry A

Year:

2001

Language:

english

File:

PDF, 60 KB

english, 2001