Volume 112; Issue 27

Journal of Physical Chemistry A

Volume 112; Issue 27

1

Ratiometric, Fluorescent BODIPY Dye with Aza Crown Ether Functionality: Synthesis, Solvatochromism, and Metal Ion Complex Formation

Qin, Wenwu, Baruah, Mukulesh, Sliwa, Michel, Van der Auweraer, Mark, De Borggraeve, Wim M., Beljonne, David, Van Averbeke, Bernard, Boens, Noël

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.29 MB

english, 2008

2

Formation of C 7 H 7+ from Benzyl Chloride and Chlorotoluene Molecular Ions: A Theoretical Study

Choe, Joong Chul

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 224 KB

english, 2008

3

Electronic Structure of the Water Dimer Cation

Pieniazek, Piotr A., VandeVondele, Joost, Jungwirth, Pavel, Krylov, Anna I., Bradforth, Stephen E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 950 KB

english, 2008

4

Activation Parameters for the Recombination Reaction of Intramolecular Radical Pairs Generated from the Radical Diffusion-Inhibited HABI Derivative

Hatano, Sayaka, Abe, Jiro

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 607 KB

english, 2008

5

Gaussian-3 Study of the Thermochemistry of the Germane and its Fluoro Chloro Derivatives

Duchowicz, Pablo R., Cobos, Carlos J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

6

Nature of the Ferromagnetic Behavior and Possible Occurrence of the Ferrimagnetic Phase Transition in Genuinely Organic Molecule-Based Assemblages with an S = 1 and S = 1 / 2 Antiferromagnetic Alternating Spin Chain: A Green’s Function Approach

Fu, Hua-Hua, Yao, Kai-Lun, Liu, Zu-Li

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 165 KB

english, 2008

7

Theoretical Investigation of Excited States of Oligothiophene Anions

Alkan, Fahri, Salzner, Ulrike

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.18 MB

english, 2008

8

Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion: From an Interior to a Surface-Located Excess Electron via a Delocalized State

Frigato, Tomaso, VandeVondele, Joost, Schmidt, Burkhard, Schütte, Christof, Jungwirth, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.77 MB

english, 2008

9

Bifurcate Hydrogen Bonds. Interaction of Intramolecularly H-Bonded Systems with Lewis Bases

Sidorkin, Valery F., Doronina, Evgeniya P., Chipanina, Nina N., Aksamentova, Tamara N., Shainyan, Bagrat A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 326 KB

english, 2008

10

Gas Phase Reactions between Acetylene Radical Cation and Water. Energies, Structures and Formation Mechanism of C 2 H 3 O + and C 2 H 4 O +• Ions

Momoh, Paul O., Xie, Enli, Abrash, Samuel A., Meot-Ner (Mautner), Michael, El-Shall, M. Samy

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.75 MB

english, 2008

11

Preparation and Properties of Trifluorothioacetic Acid- S -(trifluoromethyl)ester, CF 3 C(O)SCF 3

Ulic, Sonia E., Védova, Carlos O. Della, Hermann, Angelika, Mack, Hans-Georg, Oberhammer, Heinz

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 121 KB

english, 2008

12

Why Does Argon Bind to Deuterium? Isotope Effects and Structures of Ar·H 5 O 2+ Complexes

McCunn, Laura R., Roscioli, Joseph R., Elliott, Ben M., Johnson, Mark A., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 576 KB

english, 2008

13

Hydrogen-Bonding Interactions in Cinchonidine−2-Methyl-2-Hexenoic Acid Complexes: A Combined Spectroscopic and Theoretical Study

Meier, Daniel M., Urakawa, Atsushi, Turrà, Natascia, Rüegger, Heinz, Baiker, Alfons

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.84 MB

english, 2008

14

Shock-Tube Study of the Thermal Decomposition of CH 3 CHO and CH 3 CHO + H Reaction

Bentz, Tobias, Striebel, Frank, Olzmann, Matthias

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 505 KB

english, 2008

15

Reassignment of the Vibrational Spectrum of Benzimidazole

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 552 KB

english, 2008

16

Simple Quantitative Structure−Property Relationship (QSPR) Modeling of 17 O Carbonyl Chemical Shifts in Substituted Benzaldehydes Compared to DFT and Empirical Approaches

Kiralj, Rudolf, Ferreira, Márcia M. C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 715 KB

english, 2008

17

Influence of Structure on Electron Correlation Effects and Electron−Water Dispersion Interactions in Anionic Water Clusters

Williams, Christopher F., Herbert, John M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.37 MB

english, 2008

18

Oligothiophene Dendrimers as New Building Blocks for Optical Applications

Ramakrishna, Guda, Bhaskar, Ajit, Bauerle, Peter, Ma, Chang-Qi, Goodson, Theodore G.

Journal:

Journal of Physical Chemistry A

Year:

2008

File:

PDF, 16 KB

2008

19

Contributions of the 8-Methyl Group to the Vibrational Normal Modes of Flavin Mononucleotide and Its 5-Methyl Semiquinone Radical

Eisenberg, Azaria S., Schelvis, Johannes P. M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.18 MB

english, 2008

20

On the Use of Different Potential Energy Functions in Rare-Gas Cluster Optimization by Genetic Algorithms: Application to Argon Clusters

Marques, J. M. C., Pereira, F. B., Leitão, T.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 249 KB

english, 2008

21

Unimolecular Elimination of HF and HCl from Chemically Activated CF 3 CFClCH 2 Cl

Zaluzhna, Oksana, Simmons,, Jay G., Heard, George L., Setser, D. W., Holmes, Bert E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 446 KB

english, 2008

22

State-to-State Dynamics Analysis of the F + CHD 3 Reaction: A Quasiclassical Trajectory Study

Espinosa-García, Joaquín, Bravo, José L.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.22 MB

english, 2008

23

Electron Attachment to the Hydrogenated Watson−Crick Guanine Cytosine Base Pair (GC+H): Conventional and Proton-Transferred Structures

Zhang, J. David, Chen, Zhongfang, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 404 KB

english, 2008