Volume 108; Issue 25

Journal of Physical Chemistry A

Volume 108; Issue 25

1

Monte Carlo Bohmian Dynamics from Trajectory Stability Properties

Liu, Jian, Makri, Nancy

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 304 KB

english, 2004

2

A Comparative Study of Overtone CH-Stretching Vibrational Circular Dichroism Spectra of Fenchone and Camphor †

Longhi, Giovanna, Gangemi, Roberto, Lebon, France, Castiglioni, Ettore, Abbate, Sergio, Pultz, Vaughan M., Lightner, David A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 346 KB

english, 2004

3

ESR Investigation of Chemical Exchange in Geminally Diphosphorylated Linear Nitroxide Radicals

Rockenbauer, Antal, Olive, Gilles, Rozanska, Xavier, Jacques, Alain, Gigmes, Didier, Le Moigne, François, Peeters, Daniel, German, Anton, Tordo, Paul

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 134 KB

english, 2004

4

Miscibility of Zinc Chalcogenides

Janetzko, Florian, Jug, Karl

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 84 KB

english, 2004

5

Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes

Swart, Marcel, Groenhof, André R., Ehlers, Andreas W., Lammertsma, Koop

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 52 KB

english, 2004

6

Large Long-Range F−F Indirect Spin−Spin Coupling Constants. Prediction of Measurable F−F Couplings over a Few Nanometers

Provasi, Patricio F., Aucar, Gustavo A., Sauer, Stephan P. A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 107 KB

english, 2004

7

Electron Photodetachment from Aqueous Anions. 1. Quantum Yields for Generation of Hydrated Electron by 193 and 248 nm Laser Photoexcitation of Miscellaneous Inorganic Anions †

Sauer, Myran C., Crowell, Robert A., Shkrob, Ilya A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 142 KB

english, 2004

8

Tracking Waves and Spiral Drift in Reaction−Diffusion Systems with Finite Bandwidth Dispersion Relations

Manz, Niklas, Steinbock, Oliver

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 119 KB

english, 2004

9

Combining Self-Consistent-Charge Density-Functional Tight-Binding (SCC-DFTB) with Molecular Mechanics by the Generalized Hybrid Orbital (GHO) Method

Pu, Jingzhi, Gao, Jiali, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 106 KB

english, 2004

10

Mechanistic Investigations of the BZ Reaction with Oxalic Acid Substrate. I. The Oscillatory Parameter Region and Rate Constants Measured for the Reactions of HOBr, HBrO 2 , and Acidic BrO 3- with Oxalic Acid

Pelle, Krisztina, Wittmann, Maria, Lovrics, Klára, Noszticzius, Zoltán, Turco Liveri, Maria L., Lombardo, Renato

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 121 KB

english, 2004

11

Vibrational Spectrum and Thermochemistry of the Formyl (HCO) Radical: A Variational Study by the Coupled Cluster CCSD(T) Method with Complete Basis Set Extrapolation

Marenich, Aleksandr V., Boggs, James E.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 74 KB

english, 2004

12

Infrared Optical Constants for Carvone from the Mie Inversion of Aerosol Extinction Spectra

Dohm, Michelle T., Potscavage, Allison M., Niedziela, Richard F.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 221 KB

english, 2004

13

Molecular Structures of Trimethylchlorogermane, (CH 3 ) 3 GeCl, and Trimethylbromogermane, (CH 3 ) 3 GeBr, Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations

Aarset, Kirsten, Page, Elizabeth M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 84 KB

english, 2004

14

A Study of the Thermal Decomposition of 2-Azidoacetamide by Ultraviolet Photoelectron Spectroscopy and Matrix-Isolation Infrared Spectroscopy: Identification of the Imine Intermediate H 2 NCOCHNH

Dyke, J. M., Levita, G., Morris, A., Ogden, J. S., Dias, A. A., Algarra, M., Santos, J. P., Costa, M. L., Rodrigues, P., Barros, M. T.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 185 KB

english, 2004

15

Dynamic Study of O 2 Adsorption and Dissociation on Pd Low-Index Surfaces

Wang, Zexin, Jia, Xiangfeng, Wang, Rui

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 199 KB

english, 2004

16

Turing Patterns, Spatial Bistability, and Front Instabilities in a Reaction−Diffusion System

Szalai, István, De Kepper, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 212 KB

english, 2004

17

Photochemistry of Butyrophenone: Combined Complete-Active-Space Self-Consistent Field and Density Functional Theory Study of Norrish Type I and II Reactions

He, Hong-Yuan, Fang, Wei-Hai, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 198 KB

english, 2004

18

Structural Dependence of NH Stretch Mode Frequency Shifts in Amide and Peptide Systems

Mirkin, Noemi G., Krimm, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 184 KB

english, 2004

19

Cavity Ring-Down Laser Absorption Spectroscopy of the E 3 Δ−X 3 Δ Transition of VN

Ma, Tongmei, Leung, J. W-H., Cheung, A. S-C.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 61 KB

english, 2004

20

Density-Functional Study on the Structures, Stabilities, and Dissociation Pathways of Sc 3+ (DMSO) n Complexes ( n = 1−6)

Xiao, Chuanyun, Hagelberg, Frank, El-Nahas, Ahmed M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 275 KB

english, 2004

21

Investigation of Excited-State Proton Transfer in 2-Naphthol Derivatives Included in Langmuir−Blodgett Films

Mirończyk, Agnieszka, Jankowski, Andrzej, Chyla, Antoni, Ożyhar, Andrzej, Dobryszycki, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 116 KB

english, 2004

22

Theoretical Study of Ar−CoCO

Ono, Yuriko, Taketsugu, Tetsuya

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 38 KB

english, 2004

23

Polycyclic Aromatic Hydrocarbons with Five-Membered Rings: Distributions within Isomer Families in Experiments and Computed Equilibria

Marsh, Nathan D., Wornat, Mary J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 135 KB

english, 2004

24

Conformational Studies of Fluoromethylcyclopropane from Temperature-Dependent FT-IR Spectra of Xenon Solutions and Ab Initio Calculations

Durig, James R., Yu, Zhenhong, Zheng, Chao, Guirgis, Gamil A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 172 KB

english, 2004

25

Three-Dimensional Generalized Graph Matrix, Harary Descriptors, and a Generalized Interatomic Lennard-Jones Potential

Estrada, Ernesto

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 56 KB

english, 2004

26

Ab Initio Molecular Orbital Investigation of a Precursor in Ethylene Biosynthesis: Proton Transfer in a Cluster of 1-Aminocyclopropane-1-carboxylic Acid and Water

Ito, Mika, Re, Suyong, Tokiwa, Hiroaki

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 258 KB

english, 2004

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