Volume 106; Issue 16

Journal of Physical Chemistry A

Volume 106; Issue 16

1

Conformational Analyses of Native and Permethylated Disaccharides

Mendonca, Sanford, Johnson, Glenn P., French, Alfred D., Laine, Roger A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 888 KB

english, 2002

2

A Comparison of the Electronic Transition Energies for Ethene, Isobutene, Formaldehyde, and Acetone Calculated Using RPA, TDDFT, and EOM-CCSD. Effect of Basis Sets

Wiberg, Kenneth B., de Oliveira, Anselmo E., Trucks, Gary

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 55 KB

english, 2002

3

A VTST Study of the H + O 3 and O + HO 2 Reactions Using a Six-dimensional DMBE Potential Energy Surface for Ground State HO 3

Fernández-Ramos, A., Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 152 KB

english, 2002

4

Hydrogen Bonding between Phenol and Acetonitrile

Kryachko, Eugene S., Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

5

Electronic Structure and Vibrational Modes of Cobalt Oxide Clusters CoO n ( n = 1−4) and Their Monoanions

Uzunova, Ellie L., Nikolov, Georgi St., Mikosch, Hans

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 286 KB

english, 2002

6

High-Resolution Electronic Spectra of 2-Hydroxy and 2-Aminopyridine. Perturbing Effects of the Nitrogen Atom in the Aromatic Ring

Borst, David R., Roscioli, Joseph R., Pratt, David W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

7

Theoretical Study of AlC n , AlC n + , and AlC n - ( n = 1−7) Clusters

Largo, Antonio, Redondo, Pilar, Barrientos, Carmen

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 88 KB

english, 2002

8

Convection-Induced Absorption Oscillations in a Cuvette after Irradiation of a Pentazadiene Solution by Laser Pulses

Gassmann, Fritz, Lippert, Thomas, Wei, Jiang, Wokaun, Alexander

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 89 KB

english, 2002

9

Quasiclassical Trajectory and Transition State Theory Studies of the N( 4 S) + H 2 ↔ NH(X 3 Σ - ) + H Reaction

Pascual, Ronald Z., Schatz, George C., Lendvay, Gÿorgÿ, Troya, Diego

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 190 KB

english, 2002

10

First-Principles Kinetics of CO Desorption from Oxygen Species on Carbonaceous Surface

Montoya, Alejandro, Mondragón, Fanor, Truong, Thanh N.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 45 KB

english, 2002

11

Ultrafast Electron Diffraction and Structural Dynamics: Transient Intermediates in the Elimination Reaction of C 2 F 4 I 2

Ihee, Hyotcherl, Goodson, Boyd M., Srinivasan, Ramesh, Lobastov, Vladimir A., Zewail, Ahmed H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 1.59 MB

english, 2002

12

Density Functional Studies of the Reactions of Lanthanide Monocations with Fluoromethane: C−F Bond Activation and Electron-Transfer Reactivity

Zhang, Dongju, Liu, Chengbu, Bi, Siwei

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 63 KB

english, 2002

13

Theoretical Study of Gas Phase Tautomerization Reactions for the Ground and First Excited Electronic States of Adenine

Salter, Latasha M., Chaban, Galina M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

14

Solvent Effects on Conformationally Induced Enhancement of the Two-Photon Absorption Cross Section of a Pyridinium- N -Phenolate Betaine Dye. A Quantum Chemical Study

Zaleśny, R., Bartkowiak, W., Styrcz, S., Leszczynski, J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 193 KB

english, 2002

15

Solubility of Methanol in Low-Temperature Aqueous Sulfuric Acid and Implications for Atmospheric Particle Composition

Iraci, Laura T., Essin, Andrew M., Golden, David M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 89 KB

english, 2002

16

Internal Rotation and Intermolecular Vibrations of the Phenol−Methanol Cluster: A Comparison of Spectroscopic Results and Ab Initio Theory

Plützer, Ch., Jacoby, Ch., Schmitt, M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002

17

Theoretical Study of the Reaction of Yttrium with Formaldehyde

Bayse, Craig A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 73 KB

english, 2002

18

A Linearly Scaling QM/MM Method to Study Molecular Crystals Using BRABO/CHARMM: Application to 2-(2-Methyl-3-chloroanilino) Nicotinic Acid

Swerts, Ben, Van Droogenbroeck, Joris, Peeters, Anik, Van Alsenoy, Christian

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 45 KB

english, 2002

19

Hydrogen-Bonding Interactions between Formic Acid and Pyridine

Fernandez-Berridi, M. J., Iruin, J. J., Irusta, L., Mercero, Jose M., Ugalde, Jesus M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 70 KB

english, 2002

20

Density Functional Theory Study of the Isomers of C 6 N

Chuchev, K., BelBruno, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 48 KB

english, 2002

21

Rayleigh Depolarization Ratios, Kerr Effects, Polarizabilities, and Hyperpolarizabilities of CH 3 Br, CH 2 Br 2 , CHBr 3 , and CBr 4 . Comparison of Experimental and ab Initio Calculated Polarizabilities

Blanch, Ewan W., Keir, Roland I., Ritchie, Geoffrey L. D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 65 KB

english, 2002

22

Passive Barrier as a Transformer of “Chemical Signal” Frequency

Sielewiesiuk, Jakub, Górecki, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 118 KB

english, 2002

23

Quadrupole Coupling Parameters of Olefinic Deuterons: 2 H MAS NMR Spectroscopy of Photochromic Spiropyran and Merocyanines

Parker,, Wallace O'Neil, Hobley, Jonathan, Malatesta, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 73 KB

english, 2002

24

Sigma versus Pi Interactions in Alkali Metal Ion Binding to Azoles: Threshold Collision-Induced Dissociation and ab Initio Theory Studies

Huang, H., Rodgers, M. T.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 308 KB

english, 2002

25

Molecular Structure and Conformation of 1,1-Dichloro-2-propanone, CHCl 2 C(O)CH 3 , as Determined by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Calculations

Hagen, Kolbjørn, Shen, Quang, Carter, Richard, Marion, Mike

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 53 KB

english, 2002

26

Structure of cis,trans -1,4-Difluorobutadiene from Microwave Spectroscopy

Craig, Norman C., Oertel, Catherine M., Oertel, David C., Tubergen, Michael J., Lavrich, Richard J., Chaka, Anne M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 57 KB

english, 2002

27

Hardness and Polarizability Profiles for Intramolecular Proton Transfer in Water Dimer Radical Cation

Ghanty, Tapan K., Ghosh, Swapan K.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 70 KB

english, 2002

28

Sampling the Configuration Space of Finite Atomic Systems: How Ergodic Is Molecular Dynamics?

Calvo, F., Galindez, J., Gadéa, F. X.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 112 KB

english, 2002

29

Dynamics for Solubilization of Naphthalene and Pyrene into n -Decyltrimethylammonium Perfluorocarboxylate Micelles

Yoshida, Nobuyuki, Moroi, Yoshikiyo, Humphry-Baker, Robin, Grätzel, Michael

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 91 KB

english, 2002

30

The Rate Constant of the Reaction of Superoxide with Nitrogen Monoxide: Approaching the Diffusion Limit

Nauser, T., Koppenol, W. H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 48 KB

english, 2002

31

Matrix Infrared Spectra and Quasirelativistic DFT Studies of ThS and ThS 2

Liang, Binyong, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 50 KB

english, 2002

32

An Investigation of the 17 O NMR Chemical Shifts in Oxiranes Using Magnetically Corrected Basis Sets

Rossikhin, Vladimir V., Okovytyy, Sergey I., Kasyan, Lilija I., Voronkov, Eugene O., Umrikhina, Ludmila K., Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 43 KB

english, 2002

33

Resonance Raman Spectra Simulation of the 4,4‘-Bipyridine Anion Radical and N-Protonated Radical

Lapouge, Christine, Buntinx, Guy, Poizat, Olivier

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 124 KB

english, 2002

34

Excited State Dynamics of Organo-Lanthanide Electroluminescent Phosphors: The Properties of Tb(tb-pmp) 3 and Gd(tb-pmp) 3

Thorne, J. R. G., Rey, J. M., Denning, R. G., Watkins, S. E., Etchells, M., Green, M., Christou, V.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 111 KB

english, 2002

35

Ab Initio Investigation of the Structure and Spectroscopy of Hydronium−Water Clusters

Sobolewski, Andrzej L., Domcke, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 202 KB

english, 2002

36

Vanadium Insertion into CO 2 , CS 2 and OCS: A Comparative Theoretical Study

Pápai, Imre, Hannachi, Yacine, Gwizdala, Sylvain, Mascetti, Joëlle

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 69 KB

english, 2002

37

Theoretical Studies of Isomerization Reactions of 2-Pentoxy Radical and Its Derivatives Including the Unsaturated Alkoxy Radicals

Lin, Ching-Yeh, Ho, Jia-Jen

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

38

Reactions of Laser-Ablated Osmium and Ruthenium Atoms with Carbon Dioxide: Matrix Infrared Spectra and Density Functional Calculations on OMCO, O 2 MCO, OMCO - (M = Os, Ru), O 2 Os(CO) 2 , and OCRu(O 2 )CO

Liang, Binyong, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 148 KB

english, 2002

39

New Insights on the Photochromism of 2-(2‘,4‘-Dinitrobenzyl)pyridine

Corval, A., Casalegno, R., Ziane, O., Burrows, H. D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 64 KB

english, 2002

40

A High Mass Resolution Study of the Interaction of Aromatic and Nitro-Aromatic Molecules with Intense Laser Fields

Tasker, A. D., Robson, L., Ledingham, K. W. D., McCanny, T., Hankin, S. M., McKenna, P., Kosmidis, C., Jaroszynski, D. A., Jones, D. R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 148 KB

english, 2002

41

Quantum Chemical Investigation of Initial Reactions between the Molecular Precursor TADB and Ammonia. 1. Gas-Phase Reactions

Reinhardt, Silke, Gastreich, Marcus, Marian, Christel M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 225 KB

english, 2002

42

Binary Diol-Water Systems Studied by 17 O Nuclear Magnetic Resonance Spectroscopy. Interpretation of the Effect of Diol Structure on 17 O−Water Chemical Shift. Formation of Networks of Water Molecules Stabilized by Weak C−H···O Interactions

Klein, R. A., Pacheco, V.

Journal:

Journal of Physical Chemistry A

Year:

2002

File:

PDF, 6 KB

2002