Volume 108; Issue 5

Journal of Physical Chemistry A

Volume 108; Issue 5

1

Unexpected IR Characteristics of Hydrogen Bonds in the 18-Crown-6-Ether Complex of the H3O+ Hydronium Ion. Can the Location of the Protons Be Specified?

Stoyanov, Evgenii S., Reed, Christopher A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 204 KB

english, 2004

2

Structure and Conformation of Perfluoromethyloxalate, CF 3 OC(O)C(O)OCF 3 , in the Crystal and in the Gas Phase

Della Védova, Carlos O., Boese, Roland, Willner, Helge, Oberhammer, Heinz

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 93 KB

english, 2004

3

Are Vibrationally Excited Molecules a Clue for the “O 3 Deficit Problem” and “HO x Dilemma” in the Middle Atmosphere?

Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 231 KB

english, 2004

4

Theoretical Prediction of Properties of Triazidotri- s -triazine and Its Azido−Tetrazole Isomerism

Zheng, Wenxu, Wong, Ning-Bew, Liang, Xiaoqin, Long, Xinping, Tian, Anmin

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 382 KB

english, 2004

5

Water Dimers in the Atmosphere II: Results from the VRT(ASP-W)III Potential Surface

Goldman, Nir, Leforestier, Claude, Saykally, R. J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 114 KB

english, 2004

6

Experimental Determination of the H 2 SO 4 /HNO 3 /H 2 O Phase Diagram in Regions of Stratospheric Importance

Beyer, Keith D., Hansen, Anne R., Raddatz, Nick

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 428 KB

english, 2004

7

Parametrization of 2-Bromo-2-Chloro-1,1,1-Trifluoroethane (Halothane) and Hexafluoroethane for Nonbonded Interactions

Liu, Zhanwu, Xu, Yan, Saladino, Alexander C., Wymore, Troy, Tang, Pei

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 66 KB

english, 2004

8

Thermochemistry of Silicon−Hydrogen Compounds Generalized from Quantum Chemical Calculations

Wong, Hsi-Wu, Alva Nieto, Juan Carlos, Swihart, Mark T., Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 840 KB

english, 2004

9

Theoretical Studies on the Hydrogen Bonding Interaction of Complexes of Formic Acid with Water

Zhou, Zhengyu, Shi, Yun, Zhou, Xinming

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 106 KB

english, 2004

10

Spin Biochemistry: Magnetic Isotope Effect in the Reaction of Creatine Kinase with CH 3 HgCl

Buchachenko, Anatoly L., Kouznetsov, Dmitri A., Shishkov, Alexandre V.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 53 KB

english, 2004

11

Forward−Backward Quantum Dynamics for Time Correlation Functions

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 86 KB

english, 2004

12

Insights into the Electronic Dynamics in Chemical Reactions

Aktah, Daniel, Passerone, Daniele, Parrinello, Michele

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 271 KB

english, 2004

13

Saving Measurement Time in 13 C NMR Spectroscopy

Kunikeev, Sharif D., Taylor, Howard S.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 250 KB

english, 2004

14

Experimental and Computational Studies of the Infrared Spectra of 3,4-Benzotropone and Naphtho[2,3- c ]tropone: Medium Effects on the Molecular Structures of the Tropones

Sato, Tadatake, Niino, Hiroyuki, Ohkita, Masakazu

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 132 KB

english, 2004

15

Atmospheric Chemistry of Pivalaldehyde and Isobutyraldehyde: Kinetics and Mechanisms of Reactions with Cl Atoms, Fate of (CH 3 ) 3 CC(O) and (CH 3 ) 2 CHC(O) Radicals, and Self-Reaction Kinetics of (CH 3 ) 3 CC(O)O 2 and (CH 3 ) 2 CHC(O)O 2 Radicals

Le Crâne, Jean-Paul, Villenave, Eric, Hurley, Michael D., Wallington, Timothy J., Nishida, Satoshi, Takahashi, Kenshi, Matsumi, Yutaka

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 231 KB

english, 2004

16

Characteristic Substituent-Shift Models for Carbon 1s Ionization Energies and Mean Dipole-Moment Derivatives

Haiduke, Roberto L. A., de Oliveira, Anselmo E., Moreira, Ney H., Bruns, Roy E.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 90 KB

english, 2004

17

Viscosity Dependence of the Magnetic Field Effect Due to the Δ g Mechanism

Kitahama, Yasutaka, Wakasa, Masanobu, Sakaguchi, Yoshio

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 89 KB

english, 2004

18

Theoretical Study of the Reaction Mechanism of Abstraction Reactions of Disilenes and Digermenes with Haloalkanes

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 351 KB

english, 2004

19

The Application of the Effective Fragment Potential Method to Molecular Anion Solvation: A Study of Ten Oxyanion−Water Clusters, A - (H 2 O) 1-4

Merrill, G. N., Webb, S. P.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 125 KB

english, 2004

20

Aromaticity of Planar B 5- Anion in the MB 5 (M = Li, Na, K, Rb, and Cs) and MB 5+ (M = Be, Mg, Ca, and Sr) Clusters

Li, Qian Shu, Jin, Qiao

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 292 KB

english, 2004

21

Ultrafast Relaxation Process of Excited-State NH 4 Radical in Ammonia Clusters

Okai, Nobuhiro, Takahata, Akihiro, Morita, Masayuki, Nonose, Shinji, Fuke, Kiyokazu

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 142 KB

english, 2004

22

Assignment of Vibrational Spectra of 1,10-Phenanthroline by Comparison with Frequencies and Raman Intensities from Density Functional Calculations

Reiher, Markus, Brehm, Georg, Schneider, Siegfried

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 153 KB

english, 2004

23

Powder Diffraction Indexing as a Pattern Recognition Problem: A New Approach for Unit Cell Determination Based on an Artificial Neural Network

Habershon, Scott, Cheung, Eugene Y., Harris, Kenneth D. M., Johnston, Roy L.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 72 KB

english, 2004

24

Structural and Topological Characterization of the Three-Electron Bond: The SO Radicals

Fourré, Isabelle, Bergès, Jacqueline

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 181 KB

english, 2004

25

Modern Valence Bond Description of the Electronic Mechanisms of S N 2 Identity Reactions

Blavins, Joshua J., Cooper, David L., Karadakov, Peter B.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 271 KB

english, 2004

26

Hydrogen Bonding Ability of Azabenzenes toward Thioacetamide, Acetamide, and Water

Kim, Jong Hyun, Lee, Ho-Jin, Kim, Eun-Jung, Jung,, Choi, Young-Sang, Park, Jeunghee, Yoon, Chang-Ju

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 270 KB

english, 2004

27

Two-Dimensional Self-Diffusion of Alkylammonium Ions Located in the Interlayer Space of Tetrasilicicfluormica

Yamauchi, Miho, Ishimaru, Shin'ichi, Ikeda, Ryuichi

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 74 KB

english, 2004

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