Volume 106; Issue 44

Journal of Physical Chemistry A

Volume 106; Issue 44

1

Conformational Analysis Using Infrared and Vibrational Circular Dichroism Spectroscopies: The Chiral Cyclic Sulfoxides 1-Thiochroman-4-one S -Oxide, 1-Thiaindan S -Oxide and 1-Thiochroman S -Oxide

Devlin, F. J., Stephens, P. J., Scafato, P., Superchi, S., Rosini, C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 787 KB

english, 2002

2

Gas-Phase Reactivity of Cu + and Ag + with Glycerol: an Experimental and Theoretical Study

Boutreau, Laurence, Léon, Emmanuelle, Rodríguez-Santiago, Luis, Toulhoat, Pierre, Mó, Otilia, Tortajada, Jeanine

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 416 KB

english, 2002

3

Modeling of Biomolecular Systems with the Quantum Mechanical and Molecular Mechanical Method Based on the Effective Fragment Potential Technique: Proposal of Flexible Fragments

Grigorenko, Bella L., Nemukhin, Alexander V., Topol, Igor A., Burt, Stanley K.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 301 KB

english, 2002

4

Density Functional Theory Studies on Radical Ions of Selected Polychlorinated Biphenyls

Arulmozhiraja, Sundaram, Fujii, Toshihiro, Morita, Masatoshi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 58 KB

english, 2002

5

Accurate Prediction of Band Gaps in Neutral Heterocyclic Conjugated Polymers

Hutchison, Geoffrey R., Ratner, Mark A., Marks, Tobin J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 289 KB

english, 2002

6

Aggregation of Copper(II) Tetrasulfonated Phthalocyanine in Aqueous Salt Solutions

Camp, Philip J., Jones, Anita C., Neely, Robert K., Speirs, Neil M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

7

Charge Model 3: A Class IV Charge Model Based on Hybrid Density Functional Theory with Variable Exchange

Winget, Paul, Thompson, Jason D., Xidos, James D., Cramer, Christopher J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 105 KB

english, 2002

8

Energetic and Topological Analyses of Cooperative σH- and πH-Bonding Interactions

Vorobyov, Igor, Yappert, M. Cecilia, DuPré, Donald B.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 317 KB

english, 2002

9

Infrared Spectroscopy of Ni + (C 2 H 2 ) n Complexes: Evidence for Intracluster Cyclization Reactions

Walters, R. S., Jaeger, T. D., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 97 KB

english, 2002

10

Solvent Polarity and pH Effects on the Magnetic Properties of Ionizable Nitroxide Radicals: A Combined Computational and Experimental Study of 2,2,5,5-Tetramethyl-3-carboxypyrrolidine and 2,2,6,6-Tetramethyl-4-carboxypiperidine Nitroxides

Saracino, Gloria A. A., Tedeschi, Annamaria, D'Errico, Gerardino, Improta, Roberto, Franco, Lorenzo, Ruzzi, Marco, Corvaia, Carlo, Barone, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 149 KB

english, 2002

11

First Evidence of Rhombic (NaCl) 2- . Ab Initio Reexamination of the Sodium Chloride Dimer Anion

Anusiewicz, Iwona, Skurski, Piotr, Simons, Jack

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

12

Theoretical Study of the Effect of Hydrogen-Bonding on the Stability and Vibrational Spectrum of Isolated 2,2,2-Trifluoroethanol and Its Molecular Complexes

Senent, M. L., Niño, A., Muñoz-Caro, C., Smeyers, Y. G., Domínguez-Gómez, R., Orza, J. M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

13

New Strategy for Optimal Control of Femtosecond Pump−Dump Processes

Mitrić, Roland, Hartmann, Michael, Pittner, Jiří, Bonačić-Koutecký, Vlasta

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 276 KB

english, 2002

14

Al 3 O n and Al 3 O n - ( n = 1−3) Clusters: Structures, Photoelectron Spectra, Harmonic Vibrational Frequencies, and Atomic Charges

Martínez, Ana, Sansores, Luis E., Salcedo, Roberto, Tenorio, Francisco J., Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 297 KB

english, 2002

15

Vibrational Spectrum and Structure of the Fe 2 CO Molecule. An Infrared Matrix Isolation and Density Functional Theory Study

Tremblay, Benoît, Gutsev, Gennady, Manceron, Laurent, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 176 KB

english, 2002

16

The Nucleation and Freezing of Dilute Nitric Acid Aerosols

Dickens, D. B., Sloan, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 127 KB

english, 2002

17

On Conformation and Hydrogen Bonding in Vigabatrin Amino Acid Molecule

Sadlej-Sosnowska, N., Dobrowolski, J. Cz., Ozimiński, W. P., Mazurek, A. P.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 326 KB

english, 2002

18

Direct Observation of OH Formation and Luminescent Emission from Photoexcited Acetaldoxime

Chowdhury, Pradyot K.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 107 KB

english, 2002

19

Reaction of the Butadiene Cation with Ethylene in the Gas Phase

Hu, Haiqing, Wenthold, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 57 KB

english, 2002

20

Structures of the 1,1-Difluoroethylene and Tetrafluoroethylene Anions

Hou, Xin-Juan, Huang, Ming-Bao

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 80 KB

english, 2002

21

Structure, Dynamics, and Magnetic Shieldings of Permanganate Ion in Aqueous Solution. A Density Functional Study

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 83 KB

english, 2002

22

The Influence of Chromophore Structure on Intermolecular Interactions. A Study of Selected Rhodamines in Polar Protic and Aprotic Solvents

Dela Cruz, J. L., Blanchard, G. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 111 KB

english, 2002

23

Pyrrole-2-carboxylic Acid and Its Dimers: Molecular Structures and Vibrational Spectrum

Dubis, Alina T., Grabowski, Sławomir J., Romanowska, Dorota B., Misiaszek, Tomasz, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 439 KB

english, 2002

24

Non-Adiabatic Direct Dynamics Study of Chromium Hexacarbonyl Photodissociation

Paterson, Martin J., Hunt, Patricia A., Robb, Michael A., Takahashi, Ohgi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 322 KB

english, 2002

25

Ab Initio Study of Selective Fluorescence Quenching of Polycyclic Aromatic Hydrocarbons

Goodpaster, John V., Harrison, James F., McGuffin, Victoria L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 337 KB

english, 2002

26

Binding Energies and Three Body Potentials of He 3 and Ne 3 : A Hierarchical Approach toward the Basis Set and Correlation Limit

Huh, Soon Bum, Lee, Jae Shin

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 63 KB

english, 2002

27

Kinetics of Reactions of Cl Atoms with Methane and Chlorinated Methanes

Bryukov, Mikhail G., Slagle, Irene R., Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 187 KB

english, 2002

28

Theoretical Study of the Rate Constants and Kinetic Isotope Effects of the 1,2-Hydrogen-Atom Shift of Methoxyl and Benzyloxyl Radicals Assisted by Water

Fernández-Ramos, Antonio, Zgierski, Marek Z.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

29

Delocalization Does Not Always Stabilize: A Quantum Chemical Analysis of α-Substituent Effects on 54 Alkyl and Vinyl Cations

van Alem, Kaj, Lodder, Gerrit, Zuilhof, Han

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 164 KB

english, 2002

30

Molecular Dynamics Simulations of the Hydrated Trivalent Transition Metal Ions Ti 3+ , Cr 3+ , and Co 3+

Kritayakornupong, Chinapong, Yagüe, Jorge Iglesias, Rode, Bernd M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 163 KB

english, 2002

31

On the Molecular and Electronic Structure of Spiroketones and Half-Molecule Models

Galasso, V., Bogdanov, J., Maslak, P., Jones, D., Modelli, A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002