Volume 106; Issue 29

Journal of Physical Chemistry A

Volume 106; Issue 29

1

Comparison of Multireference Møller−Plesset Theory and Time-Dependent Methods for the Calculation of Vertical Excitation Energies of Molecules†

Parac, Maja, Grimme, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

2

Theoretical Study of the Interaction of NO 2 Molecule with a Metal−Zeolite Model (Metal = Cu, Ag, Au)

Sierraalta, Anibal, Añez, Rafael, Brussin, Marcos-Rosas

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 112 KB

english, 2002

3

Photoreactions on LaTiO 2 N under Visible Light Irradiation

Kasahara, Asako, Nukumizu, Kota, Hitoki, Go, Takata, Tsuyoshi, Kondo, Junko N., Hara, Michikazu, Kobayashi, Hisayoshi, Domen, Kazunari

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 124 KB

english, 2002

4

Quantitative Characterization of the Local Electrophilicity of Organic Molecules. Understanding the Regioselectivity on Diels−Alder Reactions

Domingo, Luis R., Aurell, M. José, Pérez, Patricia, Contreras, Renato

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 55 KB

english, 2002

5

OH-Radical Induced Oxidation of Phenoxyacetic Acid and 2,4-Dichlorophenoxyacetic Acid. Primary Radical Steps and Products

Zona, Robert, Solar, Sonja, Sehested, Knud, Holcman, Jerzy, Mezyk, Stephen P.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 92 KB

english, 2002

6

Ab Initio Study of Structure and Spectra of MnH 2 , MnH 2- , and MnH 3

Balabanov, Nikolai B., Boggs, James E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 59 KB

english, 2002

7

Charge Density Studies of Weak Interactions in Dipicrylamine †

Woźniak, Krzysztof, Mallinson, Paul R., Wilson, Chick C., Hovestreydt, Eric, Grech, Eugeniusz

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 198 KB

english, 2002

8

Rationalizing the Strength of Hydrogen-Bonded Complexes. Ab Initio HF and DFT Studies

Lukin, Oleg, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 324 KB

english, 2002

9

An Experimental and Computational Study of the Gas-Phase Structures of Five-Carbon Monosaccharides

Guler, Leonard P., Yu, Ying-Qing, Kenttämaa, Hilkka I.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 529 KB

english, 2002

10

Insights into the Nature of SiH 4 −BH 3 Complex: Theoretical Investigation of New Mechanistic Pathways Involving SiH 3• and BH 4• Radicals

Hu, Shaowen, Kim, Jongseob, Tarakeshwar, P., Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 96 KB

english, 2002

11

Counterpoise Corrected Ion/Molecule Complexes Using Two or Three Fragments

Salvador, Pedro, Duran, Miquel, Dannenberg, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 51 KB

english, 2002

12

Role of Structural Changes in the Triplet−Triplet Energy Transfer Process to Oxime Derivatives

Lalevée, Jacques, Allonas, Xavier, Louërat, Frédéric, Fouassier, Jean Pierre

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 97 KB

english, 2002

13

Reaction Mechanism of Chlorosiloxane Ring Formation from SiCl 4 and O 2

Kumar, Anil, Homann, Thorsten, Jug, Karl

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 104 KB

english, 2002

14

“Phantom Activation Volumes” Are Indeed Real Activation Volumes

Weber, Christian F., van Eldik, Rudi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 54 KB

english, 2002

15

High-Resolution Spectroscopic Study of Matrix-Isolated Reactive Intermediates: Vibrational Assignments for 3-Fluoro- o -Benzyne and Perfluoro- o -Benzyne ∇

Radziszewski, J. George, Waluk, Jacek, Kaszynski, Piotr, Spanget-Larsen, Jens

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 98 KB

english, 2002

16

Insertion of the Al Atom into the NH 3 Molecule: Semiempirical SCF MO and Matrix Isolation ESR Study

Kasai, Paul H., Himmel, Hans-Jörg

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 455 KB

english, 2002

17

Structures and Reactions of P 2 N 2 : A Hybrid of Elemental N 2 and P 4 ?

Kwon, Ohyun, Almond, Philip M., McKee, Michael L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 178 KB

english, 2002

18

Dissociation Barriers for Odd-Numbered Acyclic Nitrogen Molecules N 9 and N 11

Thompson, Marlyn D., Bledson, Telia M., Strout, Douglas L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 53 KB

english, 2002

19

Potential Energy Surface and Vibrational Predissociation Dynamics of I 2 (B)−Ne

García-Vela, A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

20

Absorption Spectroscopic Study of the Complexation of C 70 with Aniline and Substituted Anilines

Bhattacharya, Sumanta, Nayak, Sandip K., Chattopadhyay, Subrata, Banerjee, Manas, Mukherjee, Asok K.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 51 KB

english, 2002

21

Theoretical Study of the CH···X - Interaction of Fluoromethanes and Chloromethanes with Fluoride, Chloride, and Hydroxide Anions

Kryachko, Eugene S., Zeegers-Huyskens, Thérèse

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 115 KB

english, 2002

22

Transferable Scaling Factors for Vibrational Force Fields of Halogenated Molecules Based on Energy-Consistent Pseudopotentials

Figgen, Detlev, Metz, Bernhard, Stoll, Hermann, Rauhut, Guntram

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 75 KB

english, 2002

23

Reply to “‘Phantom Activation Volumes' Are Indeed Real Activation Volumes” †

Firestone, Raymond A., Swiss, Kevin A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 25 KB

english, 2002

24

Intramolecular Vibrational Relaxation Seen as Expansion in Phase Space. 4. Generic Relaxation Laws for a Spectroscopic Clump Profile

Pavlov-Verevkin, V. B., Lorquet, J. C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 81 KB

english, 2002

25

Rapid Calculation of the Structures of Solutions with ab Initio Interaction Potentials

Wood, Robert H., Liu, Wenbin, Doren, Douglas J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 70 KB

english, 2002

26

Probing Microstructure of Acetonitrile−Water Mixtures by Using Two-Dimensional Infrared Correlation Spectroscopy

Tee, Eric M., Awichi, Aminiel, Zhao, Wei

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 113 KB

english, 2002

27

Ab Initio Studies on the Thermal Dissociation Channels of cis - and trans -Azomethane

Hon, Nicole W. C., Chen, Zhi-Da, Liu, Zhi-Feng

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 296 KB

english, 2002

28

Local Spin III: Wave Function Analysis along a Reaction Coordinate, H Atom Abstraction, and Addition Processes of Benzyne

Clark, Aurora E., Davidson, Ernest R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 114 KB

english, 2002

29

On the Evidence Obtained by Exciting 7-Azaindole at 320 nm in 10 -2 M Solutions

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

30

Hydration Structure and Water Exchange Reaction of Nickel(II) Ion: Classical and QM/MM Simulations

Inada, Yasuhiro, Mohammed, Ahmed M., Loeffler, Hannes H., Rode, Bernd M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 126 KB

english, 2002

31

Reduced Radical Characteristics of 7-Aminocoumarin Dyes Studied by Pulse Radiolysis Technique

Nad, Sanjukta, Pal, Haridas

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 157 KB

english, 2002

32

Structures, Energies, and NMR Shieldings of Some Small Water Clusters on the Counterpoise Corrected Potential Energy Surface

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 44 KB

english, 2002

33

Neon Matrix Infrared Spectra and DFT Calculations of Tungsten Hydrides WH x ( x = 1−4, 6)

Wang, Xuefeng, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 123 KB

english, 2002

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