Volume 111; Issue 13

Journal of Physical Chemistry A

Volume 111; Issue 13

1

BFW: A Density Functional for Transition Metal Clusters

Addicoat, Matthew A., Buntine, Mark A., Metha, Gregory F., Gilbert, Andrew T. B., Gill, Peter M. W.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 39 KB

english, 2007

2

Hydroxyl Radical as a Probe of the Charge Distribution in Aromatics: Phenol

Albarran, Guadalupe, Schuler, Robert H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 174 KB

english, 2007

3

Elusive Forms and Structures of N -Hydroxyphthalimide: The Colorless and Yellow Crystal Forms of N -Hydroxyphthalimide

Reichelt, Hendrik, Faunce, Chester A., Paradies, Henrich H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 561 KB

english, 2007

4

Reaction Force Decomposition of Activation Barriers To Elucidate Solvent Effects

Burda, Jaroslav V., Toro-Labbé, Alejandro, Gutiérrez-Oliva, Soledad, Murray, Jane S., Politzer, Peter

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 96 KB

english, 2007

5

Molecular and Electronic Structure of 1,8-Peribridged Naphthalenes

Novak, Igor, Harrison, Leslie J., Li, Wei, Kovač, Branka

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 141 KB

english, 2007

6

Equilibrium vs Ground-State Planarity of the CONH Linkage

Demaison, Jean, Császár, Attila G., Kleiner, Isabelle, Møllendal, Harald

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 133 KB

english, 2007

7

Infrared Laser Spectroscopy of Uracil and Thymine in Helium Nanodroplets: Vibrational Transition Moment Angle Study

Choi, Myong Yong, Miller, Roger E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 180 KB

english, 2007

8

Ground and Excited States of Singlet, Cation Doublet, and Anion Doublet States of o -Benzoquinone: A Theoretical Study

Honda, Yasushi, Hada, Masahiko, Ehara, Masahiro, Nakatsuji, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 143 KB

english, 2007

9

Gas-Phase Reactivity of Selected Transition Metal Cations with CO and CO 2 and the Formation of Metal Dications Using a Sputter Ion Source

Herman, Jamie, Foutch, Jeremy D., Davico, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 124 KB

english, 2007

10

Comment on “Chemoselectives in Acetalization, Thioacetalization, Oxathioacetalization and Azathioacetalization”

Bultinck, Patrick, Carbó-Dorca, Ramon

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 12 KB

english, 2007

11

Vibrational Spectroscopy of 1,1-Difluorocyclopropane- d 0 , - d 2 , and - d 4 : The Equilibrium Structure of Difluorocyclopropane

Craig, Norman C., Feller, David, Groner, Peter, Hsin, Hong Yuan, McKean, Donald C., Nemchick, Deacon J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 134 KB

english, 2007

12

Quantum Chemical Investigation of Formation of Polychlorodibenzo- p -Dioxins and Dibenzofurans from Oxidation and Pyrolysis of 2-Chlorophenol

Altarawneh, Mohammednoor, Dlugogorski, Bogdan Z., Kennedy, Eric M., Mackie, John C.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 291 KB

english, 2007

13

Validation of the Existence of Tetrameric Species of Potassium Trimethylsilanolate in the Gas Phase with a Theoretical Cluster Model: Role of the Counterion as Charge Localizer in the Structure

Montejo, Manuel, Cruz Cabeza, Aurora J., Partal Ureña, Francisco, Márquez, Fernando, López González, Juan Jesús

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 109 KB

english, 2007

14

Variation of One-bond X−Y Coupling Constants 1 J(X−Y) and the Components of 1 J(X−Y) with Rotation about the X−Y Bond for Molecules H m X−YH n , with X, Y = 15 N, 17 O, 31 P, 33 S: The Importance of Nonbonding Pairs of Electrons

Del Bene, Janet E., Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 184 KB

english, 2007

15

Atmospheric Chemistry of a Model Biodiesel Fuel, CH 3 C(O)O(CH 2 ) 2 OC(O)CH 3 : Kinetics, Mechanisms, and Products of Cl Atom and OH Radical Initiated Oxidation in the Presence and Absence of NO x

Hurley, M. D., Ball, J. C., Wallington, T. J., Toft, A., Nielsen, O. J., Bertman, S., Perkovic, M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 156 KB

english, 2007

16

Reactions of Hydrated Electron with Various Radicals: Spin Factor in Diffusion-Controlled Reactions

Ichino, Takatoshi, Fessenden, Richard W.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 204 KB

english, 2007

17

Microwave and Quantum Chemical Study of Propa-1,2-dienyl Thiocyanate (H 2 CCCHSC⋮N)

Møllendal, Harald, Cole, George C., Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 70 KB

english, 2007

18

Infrared Spectra of the CH 3 −MX and CH 2 −MHX Complexes Formed by Reactions of Laser-Ablated Group 3 Metal Atoms with Methyl Halides

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 278 KB

english, 2007

19

Atmospheric Chemistry of Linear Perfluorinated Aldehydes: Dissociation Kinetics of C n F 2 n +1 CO Radicals

Waterland, Robert L., Dobbs, Kerwin D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 77 KB

english, 2007

20

Equilibrium Structure of Sulfuric Acid

Demaison, J., Herman, M., Liévin, J., Rudolph, H. D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 161 KB

english, 2007

21

Stereographic Projection Diffusion Monte Carlo (SPDMC) Algorithms for Molecular Condensed Matter

Avilés, Michael W., Curotto, E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 113 KB

english, 2007

22

Direct Determination of Collision Rates beyond the Lennard-Jones Model through State-Resolved Measurements of Strong and Weak Collisions

Havey, Daniel K., Liu, Qingnan, Li, Ziman, Elioff, Michael, Fang, Maosen, Neudel, Joshua, Mullin, Amy S.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 68 KB

english, 2007

23

Scroll Wave Filaments Terminate in the Back of Traveling Fronts

Bánsági, Tamás, Palczewski, Christine, Steinbock, Oliver

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 441 KB

english, 2007

24

Early Time Hydrogen-Bonding Dynamics of Photoexcited Coumarin 102 in Hydrogen-Donating Solvents: Theoretical Study

Zhao, Guang-Jiu, Han, Ke-Li

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 179 KB

english, 2007

25

Elucidating the Mechanisms of Acidochromic Spiropyran-Merocyanine Interconversion

Wojtyk, James T. C., Wasey, Adnaan, Xiao, Ning-Ning, Kazmaier, Peter M., Hoz, Shmaryahu, Yu, Chen, Lemieux, Robert P., Buncel, Erwin

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 217 KB

english, 2007