Volume 109; Issue 24

Journal of Physical Chemistry A

Volume 109; Issue 24

1

Computational Studies of Cu(II)/Met and Cu(I)/Met Binding Motifs Relevant for the Chemistry of Alzheimer's Disease

Gómez-Balderas, Rodolfo, Raffa, Duilio F., Rickard, Gail A., Brunelle, Patrick, Rauk, Arvi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 400 KB

english, 2005

2

Photochemical Sources of Organic Acids. 1. Reaction of Ozone with Isoprene, Propene, and 2-Butenes under Dry and Humid Conditions Using SPME

Orzechowska, Grazyna E., Paulson, Suzanne E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 154 KB

english, 2005

3

Accurate Measurement of the Exciton Diffusion Length in a Conjugated Polymer Using a Heterostructure with a Side-Chain Cross-Linked Fullerene Layer

Markov, Denis E., Amsterdam, Emiel, Blom, Paul W. M., Sieval, Alexander B., Hummelen, Jan C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 203 KB

english, 2005

4

Exploring the Mechanism for the Synthesis of Silsesquioxanes. 4. The Synthesis of T 8

Kudo, Takako, Machida, Kazuya, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 269 KB

english, 2005

5

NLO Properties of Metallabenzene-Based Chromophores: A Time-Dependent Density Functional Study

Karton, Amir, Iron, Mark A., van der Boom, Milko E., Martin, Jan M. L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 218 KB

english, 2005

6

Theoretical UV Circular Dichroism of Aliphatic Cyclic Dipeptides

Carlson, Kristine L., Lowe, Stephen L., Hoffmann, Mark R., Thomasson, Kathryn A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 293 KB

english, 2005

7

Ion−Molecule Reaction Mechanism of SiCN + /SiNC + + HX (X = H, CH 3 , F, OH, NH 2 )

Wang, Jian, Ding, Yi-hong, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 244 KB

english, 2005

8

Relaxation Dynamics of the Hydrated Electron: Femtosecond Time-Resolved Resonance Raman and Luminescence Study

Mizuno, Misao, Yamaguchi, Shoichi, Tahara, Tahei

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 447 KB

english, 2005

9

A Systematically Generated, Pressure-Dependent Mechanism for High-Conversion Ethane Pyrolysis. 2. Radical Disproportionations, Missing Reaction Families, and the Consequences of Pressure Dependence

Matheu, David M., Grenda, Jeffrey M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 158 KB

english, 2005

10

Dynamic Mechanism of Photochemical Induction of Turing Superlattices in the Chlorine Dioxide−Iodine−Malonic Acid Reaction−Diffusion System

Berenstein, Igal, Yang, Lingfa, Dolnik, Milos, Zhabotinsky, Anatol M., Epstein, Irving R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 1.09 MB

english, 2005

11

Theoretical Description of the Electronic Structure of the Alkali Hydride Cation NaH +

Magnier, Sylvie

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 82 KB

english, 2005

12

Rotational Spectrum of the Dimethyl Ether−Acetylene Complex: Evidence for an Effective C 2 v Geometry

Newby, Josh J., Serafin, Michal M., Peebles, Rebecca A., Peebles, Sean A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 81 KB

english, 2005

13

CH-Stretching Overtone Spectroscopy of 1,1,1,2-Tetrafluoroethane

Saar, Brian G., Steeves, Adam H., Thoman, John W., Howard, Daryl L., Schofield, Daniel P., Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 145 KB

english, 2005

14

On the Relationship between the Preferred Site of Hydrogen Bonding and Protonation

Chan, Bun, Del Bene, Janet E., Elguero, Jose, Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 265 KB

english, 2005

15

A Systematically Generated, Pressure-Dependent Mechanism for High-Conversion Ethane Pyrolysis. 1. Pathways to the Minor Products

Matheu, David M., Grenda, Jeffrey M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 376 KB

english, 2005

16

On the Representation of Molecular Quadrupole Moments in Terms of Atomic Moments

Harrison, James F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 179 KB

english, 2005

17

Ultrafast Photoinduced Electron Transfer within a Self-Assembled Donor−Acceptor System

Dirksen, Anouk, Kleverlaan, Cornelis J., Reek, Joost N. H., De Cola, Luisa

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 167 KB

english, 2005

18

Characterization of the Conformational Probability of N-Acetyl-Phenylalanyl-NH 2 by RHF, DFT, and MP2 Computation and AIM Analyses, Confirmed by Jet-Cooled Infrared Data

Chass, Gregory A., Mirasol, Reinard S., Setiadi, David H., Tang, Ting-Hua, Chin, Wutharath, Mons, Michel, Dimicoli, Iliana, Dognon, Jean-Pierre, Viskolcz, Bela, Lovas, Sándor, Penke, Botond, Csizmadia

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 637 KB

english, 2005

19

Kinetics of the Reactions of Chlorinated Methyl Radicals (CH 2 Cl, CHCl 2 , and CCl 3 ) with NO 2 in the Temperature Range 220−360 K

Eskola, Arkke J., Geppert, Wolf D., Rissanen, Matti P., Timonen, Raimo S., Halonen, Lauri

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 85 KB

english, 2005

20

Acetic Acid Vapor: 2. A Statistical Mechanical Critique of Vapor Density Experiments

Togeas, James B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 75 KB

english, 2005

21

Photochemical Sources of Organic Acids. 2. Formation of C 5 −C 9 Carboxylic Acids from Alkene Ozonolysis under Dry and Humid Conditions

Orzechowska, Grazyna E., Nguyen, Ha T., Paulson, Suzanne E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 158 KB

english, 2005

22

Conformational Transitions of Calixphyrin Derivatives Monitored by Temperature-Dependent NMR Spectroscopy. Ab Initio Interpretation of the Spectra

Bernátková, Markéta, Dvořáková, Hana, Andrioletti, Bruno, Král, Vladimír, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 322 KB

english, 2005

23

pH Oscillations in the BrO 3- −SO 32- /HSO 3- Reaction in a CSTR

Szántó, Tibor G., Rábai, Gyula

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 59 KB

english, 2005

24

Excited-State Double-Proton Transfer in the 7-Azaindole Dimer in the Gas Phase. 3. Reaction Mechanism Studied by Picosecond Time-Resolved REMPI Spectroscopy

Sakota, Kenji, Okabe, Chie, Nishi, Nobuyuki, Sekiya, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 55 KB

english, 2005

25

Acetic Acid Vapor: 1. Statistical/Quantum Mechanical Models of the Ideal Vapor

Lofgren, Sarah M., Mahling, Paul R., Togeas, James B.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 95 KB

english, 2005

26

Magnitudes and Orientations of 31 P Chemical Shielding Tensors in Pt(II)−Phosphine Complexes and Other Four-Fold Coordinated Phosphorus Sites

Bechmann, Matthias, Dusold, Stephan, Geipel, Franz, Sebald, Angelika, Sellmann, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 186 KB

english, 2005

27

Unimolecular Decomposition of Formic Acid in the Gas PhaseOn the Ratio of the Competing Reaction Channels

Saito, Ko, Shiose, Takanori, Takahashi, Osamu, Hidaka, Yoshiaki, Aiba, Fuhito, Tabayashi, Kiyohiko

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

28

Intramolecular Charge-Transfer State Formation of 4-( N , N -Dimethylamino)benzonitrile in Acetonitrile Solution: RISM-SCF Study

Minezawa, Noriyuki, Kato, Shigeki

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 123 KB

english, 2005

29

Determination of the Rate Constants for the NCO(X 2 Π) + Cl( 2 P) and Cl( 2 P) + ClNCO(X 1 A‘) Reactions at 293 and 345 K

Gao, Yide, Macdonald, R. Glen

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

30

Electronic Structure, Excited States, and Photoelectron Spectra of Uranium, Thorium, and Zirconium Bis(Ketimido) Complexes (C 5 R 5 ) 2 M[−NCPh 2 ] 2 (M = Th, U, Zr; R = H, CH 3 )

Clark, Aurora E., Martin, Richard L., Hay, P. Jeffrey, Green, Jennifer C., Jantunen, Kimberly C., Kiplinger, Jaqueline L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 802 KB

english, 2005

31

Trajectory Dynamics Study of the Ar + CH 4 Dissociation Reaction at High Temperatures: the Importance of Zero-Point-Energy Effects

Marques, J. M. C., Martínez-Núñez, E., Fernández-Ramos, A., Vázquez, S. A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 224 KB

english, 2005

32

Vibrational Relaxation of the Bending Mode of HDO in Liquid D 2 O

Bodis, Pavol, Larsen, Olaf F. A., Woutersen, Sander

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 69 KB

english, 2005

33

Matrix Isolation and Density Functional Theory Study of Bis(trifluoromethyl)dioxodiazine: A Photodimer of Trifluoronitrosomethane

Haynie, Brendan C., Morgan, Megan J., Baumann, Christopher A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 248 KB

english, 2005

34

Ab Initio and Electron Propagator Theory Study of Boron Hydrides

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 484 KB

english, 2005

35

The Gas-Phase Dipeptide Analogue Acetyl-phenylalanyl-amide: A Model for the Study of Side Chain/Backbone Interactions in Proteins

Chin, Wutharath, Mons, Michel, Dognon, Jean-Pierre, Mirasol, Reinard, Chass, Gregory, Dimicoli, Iliana, Piuzzi, François, Butz, Patrick, Tardivel, Benjamin, Compagnon, Isabelle, von Helden, Gert, Meij

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 238 KB

english, 2005