Volume 106; Issue 32

Journal of Physical Chemistry A

Volume 106; Issue 32

1

Reactions of the Dihydroxylamine (HNO2-•) and Hydronitrite (NO22-•) Radical Ions

Lymar, Sergei V., Schwarz, Harold A., Czapski, Gidon

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

2

Computing Redox Potentials in Solution: Density Functional Theory as A Tool for Rational Design of Redox Agents

Baik, Mu-Hyun, Friesner, Richard A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 76 KB

english, 2002

3

Detailed Kinetics and Thermochemistry of C 2 H 5 + O 2 : Reaction Kinetics of the Chemically-Activated and Stabilized CH 3 CH 2 OO • Adduct

Sheng, Chad Y., Bozzelli, Joseph W., Dean, Anthony M., Chang, Albert Y.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 369 KB

english, 2002

4

Theoretical Calculation of p K a Using the Cluster−Continuum Model

Pliego, Josefredo R., Riveros, José M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

5

Proton Spin−Spin Coupling and Electron Delocalization

Matta, Chérif F., Hernández-Trujillo, Jesús, Bader, Richard F. W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

6

Kinetics of Methane Hydrate Formation from Polycrystalline Deuterated Ice

Wang, Xiaoping, Schultz, Arthur J., Halpern, Yuval

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

7

Model Molecular Magnets

Davidson, Ernest R., Clark, Aurora E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 94 KB

english, 2002

8

Metal Cation Binding to Phenol: DFT Comparison of the Competing Sites

Dunbar, Robert C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 105 KB

english, 2002

9

Ground- and Excited-State Electronic Structures of the Solar Cell Sensitizer Bis(4,4‘-dicarboxylato-2,2‘-bipyridine)bis(isothiocyanato)ruthenium(II)

Monat, Jeremy E., Rodriguez, Jorge H., McCusker, James K.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 151 KB

english, 2002

10

Reactions of Gaseous Mercury with Atomic and Molecular Halogens: Kinetics, Product Studies, and Atmospheric Implications

Ariya, Parisa A., Khalizov, Alexei, Gidas, Alexios

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 136 KB

english, 2002

11

Methanethiol Dimer and Trimer. An ab Initio and DFT Study of the Interaction

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 85 KB

english, 2002

12

Mechanism of Acetylene−Vinylidene Rearrangement with Na, Al, and Y Atoms

Glendening, Eric D., Strange, Matthew L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 211 KB

english, 2002

13

Temporary Anions and Empty Level Structure in Cyclobutanediones: Through-Space and Through-Bond Interactions

Modelli, Alberto, Martin, Hans-Dieter

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 52 KB

english, 2002

14

Gas-Phase Basicity of 2,7-Dimethyl-[1,2,4]-Triazepine Thio Derivatives

Lamsabhi, M., Esseffar, M., Bouab, W., El Messaoudi, T., El Messaoudi, M., Abboud, J. L.-M., Alcamí, M., Yáñez, M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

15

Ab Initio Calculations and Modeling of Three-Dimensional Adiabatic and Diabatic Potential Energy Surfaces of Br( 2 P)···H 2 ( 1 Σ + ) Pre-Reactive Complex

Kłos, Jacek, Chałasiński, Grzegorz, Szczȩśniak, M. M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 152 KB

english, 2002

16

Computational Study of Hydrogen-Bonded Complexes between the Most Stable Tautomers of Glycine and Uracil

Da̧bkowska, Iwona, Rak, Janusz, Gutowski, Maciej

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 304 KB

english, 2002

17

Conformation of the Dipeptide Cyclo( L -Pro- L -Pro) Monitored by the Nuclear Magnetic Resonance and Raman Optical Activity Spectra. Experimental and ab Initio Computational Study

Bouř, Petr, Sychrovský, Vladimír, Maloň, Petr, Hanzlíková, Jana, Baumruk, Vladimír, Pospíšek, Jan, Buděšínský, Miloš

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 81 KB

english, 2002

18

Gauge-Origin Independent Density-Functional Theory Calculations of Vibrational Raman Optical Activity

Ruud, Kenneth, Helgaker, Trygve, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 81 KB

english, 2002

19

Nuclear Spin Relaxation in Paramagnetic Systems: Electron Spin Relaxation Effects under Near-Redfield Limit Conditions and Beyond

Kowalewski, Jozef, Luchinat, Claudio, Nilsson, Tomas, Parigi, Giacomo

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 88 KB

english, 2002

20

Interaction between Aromatic Amine Cations and Quadrupolar Ligands: Infrared Spectra of Aniline + −(N 2 ) n ( n = 1−5) Complexes

Solcà, Nicola, Dopfer, Otto

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 140 KB

english, 2002

21

Theoretical Study of the CH 3 NO 2 Unimolecular Decomposition Potential Energy Surface

Hu, Wen-Fang, He, Tian-Jing, Chen, Dong-Ming, Liu, Fan-Chen

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 122 KB

english, 2002

22

Theoretical Study of the Lowest 1 B U States of trans -Stilbene

Gagliardi, Laura, Orlandi, Giorgio, Molina, Vicent, Malmqvist, Per-Åke, Roos, Björn

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

23

An ab Initio and Density Functional Study of Al 3 As, Al 3 As - , AlAs 3 , and AlAs 3-

Archibong, Edet F., St-Amant, Alain

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

24

Ab Initio Structures and Stabilities of Doubly Charged Diatomic Metal Helides for the First Row Transition Metals

Wilson, David J. D., Marsden, Colin J., von Nagy-Felsobuki, Ellak I.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 80 KB

english, 2002

25

Proton Transfer from Photoacid to Solvent

Cohen, Boiko, Segal, Jonathan, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 66 KB

english, 2002

26

Ionic Transport, Reaction Kinetics, and Gel Formation. A Low-Field Overhauser Magnetic Resonance Imaging Study

Barros, Wilson, Engelsberg, M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 57 KB

english, 2002

27

The Dynamics of Preferential Solvation

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 71 KB

english, 2002

28

Computation of p K a from Dielectric Continuum Theory

Chipman, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002