Volume 109; Issue 30

Journal of Physical Chemistry A

Volume 109; Issue 30

1

Time Dependent Density Functional Theory Study of Electronic Absorption Properties of Lead(II) Complexes with a Series of Hydroxyflavones

Lapouge, C., Cornard, J. P.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 480 KB

english, 2005

2

Aggregation of Methylene Blue in Frozen Aqueous Solutions Studied by Absorption Spectroscopy

Heger, Dominik, Jirkovský, Jaromír, Klán, Petr

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 397 KB

english, 2005

3

Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT and ab Initio Methods

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 80 KB

english, 2005

4

Rates and Mechanisms for the Reactions of Chlorine Atoms with Iodoethane and 2-Iodopropane

Orlando, John J., Piety, Charles A., Nicovich, J. Michael, McKee, Michael L., Wine, Paul H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 247 KB

english, 2005

5

Global Search for Minimum Energy (H 2 O) n Clusters, n = 3−5

Day, Mary Beth, Kirschner, Karl N., Shields, George C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

6

13 C NMR Relaxation Rates in the Ionic Liquid 1-Methyl-3-nonylimidazolium Hexafluorophosphate

Antony, Jürgen H., Dölle, Andreas, Mertens, Dirk, Wasserscheid, Peter, Carper, W. Robert, Wahlbeck, Phillip G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 142 KB

english, 2005

7

Experimental Matrix Isolation Study and Quantum-Mechanics-Based Normal-Coordinate Analysis of the Anharmonic Infrared Spectrum of Picolinic Acid N -Oxide

Szczepaniak, Krystyna, Person, Willis B., Hadži, Dušan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 177 KB

english, 2005

8

Single Molecule Blinking and Photobleaching Separated by Wide-Field Fluorescence Microscopy

Gensch, Thomas, Böhmer, Martin, Aramendía, Pedro F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

9

Orientation and Dynamics of Benzyl Alcohol and Benzyl Alkyl Ethers Dissolved in Nematic Lyotropic Liquid Crystals. 2 H NMR and Molecular Dynamics Simulations

Ahumada, H., Montecinos, R., Tieleman, D. P., Weiss-López, B. E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 371 KB

english, 2005

10

Why Are the Ca 2+ and K + Binding Energies of Formaldehyde and Ammonia Reversed with Respect to Their Proton Affinities?

Corral, Inés, Mó, Otilia, Yáñez, Manuel, Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 76 KB

english, 2005

11

Electronic Structure and Electron Transport Characteristics of a Cobalt Complex

Yan, Liuming, Seminario, Jorge M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 469 KB

english, 2005

12

Time-Resolved Measurements of Intramolecular Energy Transfer in Single Donor/Acceptor Dyads

Hinze, G., Haase, M., Nolde, F., Müllen, K., Basché, Th.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 87 KB

english, 2005

13

Solvent Control on the Selective, Nonselective, and Absent Response of a Partially Substituted Lower Rim Calix(4)arene Derivative for Soft Metal Cations (Mercury(II) and Silver(I)). Structural and Thermodynamic Studies

Danil de Namor, Angela F., Chahine, Samir, Castellano, Eduardo E., Piro, Oscar E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 171 KB

english, 2005

14

Nitrogen Activation via Three-Coordinate Molybdenum Complexes: Comparison of Density Functional Theory Performance with Wave Function Based Methods

Graham, David C., Beran, Gregory J. O., Head-Gordon, Martin, Christian, Gemma, Stranger, Robert, Yates, Brian F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 245 KB

english, 2005

15

Two-Photon Absorption and First Nonlinear Optical Properties of Ionic Octupolar Molecules: Structure−Function Relationships and Solvent Effects

Ray, Paresh Chandra, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 112 KB

english, 2005

16

Estimation, Computation, and Experimental Correction of Molecular Zero-Point Vibrational Energies

Csonka, Gábor I., Ruzsinszky, Adrienn, Perdew, John P.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 86 KB

english, 2005

17

Bond Strength of Chlorine Peroxide

Plenge, J., Kühl, S., Vogel, B., Müller, R., Stroh, F., von Hobe, M., Flesch, R., Rühl, E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

18

Noble Gas−Transition Metal Complexes: Coordination of ScO + by Multiple Ar, Kr, and Xe Atoms in Noble Gas Matrixes

Zhao, Yanying, Wang, Guanjun, Chen, Mohua, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 83 KB

english, 2005

19

Quantum Wave Packet Study of the H + + D 2 Reaction on Diabatic Potential Energy Surfaces

Lu, Rui-Feng, Chu, Tian-Shu, Han, Ke-Li

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 179 KB

english, 2005

20

ZEKE Spectroscopy and Theoretical Calculations of Copper−Methylamine Complexes

Miyawaki, Jun, Sugawara, Ko-ichi, Li, Shenggang, Yang, Dong-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 63 KB

english, 2005

21

Prediction and Rationalization of Protein p K a Values Using QM and QM/MM Methods

Jensen, Jan H., Li, Hui, Robertson, Andrew D., Molina, Pablo A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 216 KB

english, 2005

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