Volume 111; Issue 12

Journal of Physical Chemistry A

Volume 111; Issue 12

1

Nucleophilicity Index from Perturbed Electrostatic Potentials

Cedillo, A., Contreras, R., Galván, M., Aizman, A., Andrés, J., Safont, V. S.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 84 KB

english, 2007

2

Structure and Energetics of the Hydronium Hydration Shells

Markovitch, Omer, Agmon, Noam

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 143 KB

english, 2007

3

Molecular Structural Formulas as One-Electron Density and Hamiltonian Operators: The VIF Method Extended

Alia, Joseph D.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 310 KB

english, 2007

4

The Nature of Halogen···Halide Synthons: Theoretical and Crystallographic Studies

Awwadi, Firas F., Willett, Roger D., Peterson, Kirk A., Twamley, Brendan

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 415 KB

english, 2007

5

Quantum Chemical Study of Atomic Structure Evolution of Co x /C 60 ( x ≤ 2.8) Composites

Avramov, Pavel, Naramoto, Hiroshi, Sakai, Seiji, Narumi, Kazumasa, Lavrentiev, Vasily, Maeda, Yoshihito

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 454 KB

english, 2007

6

Intrinsic Flexing Abilities of Molecular Muscles Based on Tetrakis(2,3-thienylene): A Quantum Mechanical Study

Alemán, Carlos, Casanovas, Jordi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 150 KB

english, 2007

7

Theoretical Investigation on Stability and Isomerizations of CH 3 SO Isomers

Li, Xiaoyan, Fan, Hongmin, Meng, Lingpeng, Zeng, Yanli, Zheng, Shijun

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 595 KB

english, 2007

8

Investigation of the S 1 /ICT → S 0 Internal Conversion Lifetime of 4‘-apo-β-caroten-4‘-al and 8‘-apo-β-caroten-8‘-al: Dependence on Conjugation Length and Solvent Polarity

Ehlers, Florian, Wild, Duncan A., Lenzer, Thomas, Oum, Kawon

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 151 KB

english, 2007

9

Electron-Transfer Induced Repair of 6-4 Photoproducts in DNA: A Computational Study

Borg, O. Anders, Eriksson, Leif A., Durbeej, Bo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 263 KB

english, 2007

10

Structural Investigation of Asymmetrical Dimer Radical Cation System (H 2 O−H 2 S) + : Proton-Transferred or Hemi-Bonded?

Joshi, Ravi, Ghanty, Tapan K., Naumov, Sergej, Mukherjee, Tulsi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 92 KB

english, 2007

11

Differential and Integral Cross Sections of the N( 2 D) + H 2 → NH + H Reaction from Exact Quantum and Quasi-Classical Trajectory Calculations

Lin, Shi Ying, Bañares, Luis, Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 541 KB

english, 2007

12

Ion−Molecule Chemistry within Boron Tribromide Clusters: Experiment and Theory

Hales, David A., Kautzman, Kathryn E., Williams, Nathan G., Haile, Pamela A., Barker, Michael P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 378 KB

english, 2007

13

Novel Lattice-Searching Method for Modeling the Optimal Strain-Free Close-Packed Isomers of Clusters

Cheng, Longjiu, Yang, Jinlong

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 704 KB

english, 2007

14

Heterocyclic Analogues of Cyclohexene: Theoretical Studies of the Molecular Structures and Ring-Inversion Processes

Shishkina, Svetlana V., Shishkin, Oleg V., Desenko, Sergey M., Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 209 KB

english, 2007

15

Interaction of Dihydrogen with Small and Light Molecules

Hübner, Olaf, Klopper, Wim

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 121 KB

english, 2007

16

Unimolecular Reactions of Vibrationally Excited CF 2 ClCHFCH 3 and CF 2 ClCHFCD 3 : Evidence for the 1,2-FCl Interchange Pathway

Burgin, M. O., Simmons, J. G., Heard, G. L., Setser, D. W., Holmes, B. E.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 154 KB

english, 2007

17

Spectroscopic and Theoretical Investigation of ( R )-3-Methylcyclopentanone. The Effect of Solvent and Temperature on the Distribution of Conformers

Al-Basheer, Watheq, Pagni, Richard M., Compton, Robert N.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 172 KB

english, 2007

18

Multidimensional Quantum Dynamical Study of β-Hydrogen Transfer in a Cationic Rhodium Complex

Bittner, Maik, Köppel, Horst, Gatti, Fabien

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 705 KB

english, 2007

19

QSPR for Physical Properties of cata -Condensed Benzenoids Using Two Simple Dualist-Based Descriptors

Balaban, Alexandru T., Pompe, Matevž

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 161 KB

english, 2007

20

Relaxation Properties of Porphyrin, Diprotonated Porphyrin, and Isoelectronic Tetraoxaporphyrin Dication in the S 2 State

Marcelli, Agnese, Foggi, Paolo, Moroni, Laura, Gellini, Cristina, Salvi, Pier Remigio, Badovinac, Ivana Jelovica

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 172 KB

english, 2007

21

Modulation of Electronic Properties in Neutral and Oxidized Oligothiophenes Substituted with Conjugated Polyaromatic Hydrocarbons

Clarke, Tracey M., Gordon, Keith C., Wagner, Pawel, Officer, David L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 370 KB

english, 2007

22

Complexes of Atmospheric α-Dicarbonyls with Water: FTIR Matrix Isolation and Theoretical Study

Mucha, Malgorzata, Mielke, Zofia

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 244 KB

english, 2007

23

Application of a Novel Linear/Exponential Hybrid Force Field Scaling Scheme to the Longitudinal Raman Active Mode of Polyyne

Yang, Shujiang, Kertesz, Miklos, Zólyomi, Viktor, Kürti, Jenő

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 128 KB

english, 2007

24

Structure and Stability of Al-Doped Boron Clusters by the Density-Functional Theory

Feng, Xiao-Juan, Luo, You-Hua

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 267 KB

english, 2007

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