Volume 106; Issue 9

Journal of Physical Chemistry A

Volume 106; Issue 9

1

Visible and Near-Infrared Luminescence of Lanthanide-Containing Dimetallic Triple-Stranded Helicates: Energy Transfer Mechanisms in the SmIII and YbIII Molecular Edifices

Gonçalves e Silva, Fabiana R., Malta, Oscar L., Reinhard, Christine, Güdel, Hans-Ulrich, Piguet, Claude, Moser, Jacques E., Bünzli, Jean-Claude G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 101 KB

english, 2002

2

Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. II. Inclusion of the Hydrogen Bond Vibration

Kiefer, Philip M., Hynes, James T.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 159 KB

english, 2002

3

Nonlinear Free Energy Relations for Adiabatic Proton Transfer Reactions in a Polar Environment. I. Fixed Proton Donor−Acceptor Separation

Kiefer, Philip M., Hynes, James T.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 188 KB

english, 2002

4

The Infrared and Raman Spectra of Fullerene C 70 . DFT Calculations and Correlation with C 60

Schettino, Vincenzo, Pagliai, Marco, Cardini, Gianni

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 118 KB

english, 2002

5

Structures, Potential Energy Curves, and Torsional Barrier Heights for Selected Polychlorinated Biphenyls: A Density Functional Theory Study

Arulmozhiraja, Sundaram, Selvin, P. Christopher, Fujii, Toshihiro

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 58 KB

english, 2002

6

Preferential Solvation of Coumarin 153The Role of Hydrogen Bonding

Królicki, Robert, Jarzȩba, Włodzimierz, Mostafavi, Mehran, Lampre, Isabelle

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 72 KB

english, 2002

7

The Reaction of CH 2 (X 3 B 1 ) with O 2 (X 3 ): A Theoretical CASSCF/CASPT2 Investigation

Chen, B.-Z., Anglada, J. M., Huang, M.-B., Kong, F.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 118 KB

english, 2002

8

A Quantum Mechanical Investigation of the Relation between Impact Sensitivity and the Charge Distribution in Energetic Molecules

Rice, Betsy M., Hare, Jennifer J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 627 KB

english, 2002

9

Red- versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions?

Scheiner, Steve, Kar, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 445 KB

english, 2002

10

Collision-Induced Dissociation by Helium: A Piecewise Construction of the Cross Section

Poisson, L., de Pujo, P., Brenner, V., Derepas, A.-L., Dognon, J.-P., Mestdagh, J.-M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 344 KB

english, 2002

11

Intermolecular Potentials for Ammonia-Aqueous Mixture

Rzepkowska, J., Uras, N., Sadlej, J., Buch, V.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 173 KB

english, 2002

12

Chiral Discrimination of Camphorquinone Enantiomers by Cyclodextrins: A Spectroscopic and Photophysical Study †

Bortolus, Pietro, Marconi, Giancarlo, Monti, Sandra, Mayer, Bernd

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 185 KB

english, 2002

13

Ring-Opening and -Closure Reaction Dynamics of a Photochromic Dithienylethene Derivative

Ern, Jan, Bens, Arthur T., Martin, Hans-Dieter, Kuldova, Karla, Trommsdorff, H. Peter, Kryschi, Carola

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 108 KB

english, 2002

14

Theoretical Study on Mechanism of the 3 CH 2 + N 2 O Reaction

Liu, Jian-jun, Ding, Yi-hong, Feng, Ji-kang, Tao, Yu-guo, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 716 KB

english, 2002

15

Photolysis of Triiodide Studied by Femtosecond Pump−Probe Spectroscopy with Emission Detection

Gilch, Peter, Hartl, Ingmar, An, Qingrui, Zinth, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 106 KB

english, 2002

16

Femtosecond Probing of a 2c/3e Disulfide Bond Making in Liquid Phase

Gauduel, Y., Launay, T., Hallou, A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 446 KB

english, 2002

17

Possible Reaction Pathway of HN 3 + N 5+ and Stability of the Products' Isomers

Wang, Li Jie, Li, Qian Shu, Warburton, Peter, Mezey, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 129 KB

english, 2002

18

Electron Transfer Quenching and Electrochemiluminescence Comparative Studies of the Systems Containing N -Methylpyridinium Cations and Ru(2,2‘-bipyridine) 32+ or Ru(1,10-phenathroline) 32+ Complexes

Kapturkiewicz, Andrzej, Szrebowaty, Pawel, Angulo, Gonzalo, Grampp, Günter

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 113 KB

english, 2002

19

Core Ionization Energies, Mean Dipole Moment Derivatives, and Simple Potential Models for B, N, O, F, P, Cl, and Br Atoms in Molecules

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

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 105 KB

english, 2002

20

A Computational Study of the Reaction of Methyl Formate with ·H and ·CH 3 Radicals

Good, David A., Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 67 KB

english, 2002

21

Use of Isosbestic Points for Determination of Quantum Efficiency in Transient Absorption Spectroscopy

Han, Yanong, Spangler, Lee H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 109 KB

english, 2002

22

Small Clusters of Water Adsorbed on the Bilayer-Terminated Ice Surface: Infrared Reflection Adsorption Spectra and Quantum Chemical Calculations

Pelmenschikov, Alexander, Ogasawara, Hirohito

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 153 KB

english, 2002

23

Solvent Effects on Hydrogen BondsA Theoretical Study

Aquino, Adélia J. A., Tunega, Daniel, Haberhauer, Georg, Gerzabek, Martin H., Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 182 KB

english, 2002

24

Chlorination Chemistry. 3. Ab Initio Study of the Reaction of Chlorine Atom with Allene

Hudgens, Jeffrey W., Gonzalez, Carlos

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

25

Modeling C 5 H 5 with Atoms or Effective Group Potential in Lanthanide Complexes: Isolobality Not the Determining Factor

Maron, Laurent, Eisenstein, Odile, Alary, Fabienne, Poteau, Romuald

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 45 KB

english, 2002

26

Computational Modeling for Scanning Tunneling Microscopy of Physisorbed Molecules via Ab Initio Quantum Chemistry

Crystal, Joseph, Zhang, Linda Yu, Friesner, Richard A., Flynn, George W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 188 KB

english, 2002

27

Multitask Molecular Springs: Collective Helical Vibrations of R 2 S n (R = H, C 6 H 5 , C 2 H 3 , CCl 3 )A Quantum Mechanical Study

Papamokos, George V., Demetropoulos, Ioannis N.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 186 KB

english, 2002

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