Volume 110; Issue 48

Journal of Physical Chemistry A

Volume 110; Issue 48

1

Molecular Electrostatic Potentials and Hydrogen Bonding in α-, β-, and γ-Cyclodextrins

Pinjari, Rahul V., Joshi, Kaustubh A., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 791 KB

english, 2006

2

DFT/TDDFT Study of Lanthanide III Mono- and Bisporphyrin Complexes

Liao, Meng-Sheng, Watts, John D., Huang, Ming-Ju

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 135 KB

english, 2006

3

IR Spectrum of the H 5 O 2+ Cation in the Context of Proton Disolvates L−H + −L

Stoyanov, Evgenii S., Reed, Christopher A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 342 KB

english, 2006

4

A Coupled Car-Parrinello Molecular Dynamics and EXAFS Data Analysis Investigation of Aqueous Co 2+

Spezia, Riccardo, Duvail, Magali, Vitorge, Pierre, Cartailler, Thierry, Tortajada, Jeanine, Chillemi, Giovanni, D‘Angelo, Paola, Gaigeot, Marie-Pierre

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 239 KB

english, 2006

5

Combined Genetic Algorithm and Multiple Linear Regression (GA-MLR) Optimizer: Application to Multi-exponential Fluorescence Decay Surface

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 210 KB

english, 2006

6

Temperature-Dependent Complex Indices of Refraction for Crystalline (NH 4 ) 2 SO 4

Earle, M. E., Pancescu, R. G., Cosic, B., Zasetsky, A. Y., Sloan, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 722 KB

english, 2006

7

Investigation of the UV/Visible Absorption Spectra of Merocyanine Dyes Using Time-Dependent Density Functional Theory

Guillaume, Maxime, Champagne, Benoît, Zutterman, Freddy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 155 KB

english, 2006

8

Theoretical Study on the Optoelectronic Properties of Electron-Withdrawing Substituted Diethynylfluorenyl Gold(I) Complexes

Liao, Yi, Yang, Guo-Chun, Feng, Ji-Kang, Shi, Li-Li, Yang, Shuang-Yang, Yang, Li, Ren, Ai-Min

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 370 KB

english, 2006

9

Toroidal Hopping of a Single Hole through the Circularly-Arrayed Naphthyl Groups in Hexanaphthylbenzene Cation Radical

Chebny, Vincent J., Shukla, Ruchi, Rathore, Rajendra

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 107 KB

english, 2006

10

Excited-State Ab Initio Calculations and Multidimensional Franck−Condon Simulations on Guanine

Pugliesi, Igor, Müller-Dethlefs, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 760 KB

english, 2006

11

Conformational Analysis. 24. Structure and Composition of Gaseous Oxalyl Fluoride, C 2 F 2 O 2 : Electron-Diffraction Investigation Augmented by Data from Microwave Spectroscopy and Molecular Orbital Calculations

Friesen, Dwayne T., Borgers, Tom R., Hedberg, Lise, Hedberg, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 98 KB

english, 2006

12

Asymptotic Extrapolation Scheme for Large-Scale Calculations with Hybrid Coupled Cluster and Molecular Dynamics Simulations

Kowalski, Karol, Valiev, Marat

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 62 KB

english, 2006

13

Enthalpies of Formation, Bond Dissociation Energies, and Molecular Structures of the n -Aldehydes (Acetaldehyde, Propanal, Butanal, Pentanal, Hexanal, and Heptanal) and Their Radicals

da Silva, Gabriel, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 147 KB

english, 2006

14

Thermosolvatochromism of Betaine Dyes Revisited: Theoretical Calculations of the Concentrations of Alcohol−Water Hydrogen-bonded Species and Application to Solvation in Aqueous Alcohols

Bastos, Erick L., Silva, Priscilla L., El Seoud, Omar A.

Journal:

Journal of Physical Chemistry A

Year:

2006

File:

PDF, 5 KB

2006

15

Interpretation of the Gas-Phase Solvent Deuterium Kinetic Isotope Effects in the S N 2 Reaction Mechanism: Comparison of Theoretical and Experimental Results in the Reaction of Microsolvated Fluoride Ions with Methyl Halides

Davico, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 125 KB

english, 2006

16

The Nature of Variations of Ammonia Proton Affinity in an Argon Environment

Szymczak, Jaroslaw J., Urban, Jan, Roszak, Szczepan, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 277 KB

english, 2006

17

Kinetic and Product Study of the Gas-Phase Reactions of OH Radicals, NO 3 Radicals, and O 3 with (C 2 H 5 O) 2 P(S)CH 3 and (C 2 H 5 O) 3 PS

Aschmann, Sara M., Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 105 KB

english, 2006

18

Theoretical Study of the Antioxidant Properties of Pyridoxine

Matxain, Jon M., Ristilä, Mikael, Strid, Åke, Eriksson, Leif A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 134 KB

english, 2006

19

Fingerprints of Delocalized Transition States in Quantum Dynamics

von Horsten, Hermann Frank, Rauhut, Guntram, Hartke, Bernd

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 2.25 MB

english, 2006

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