Volume 115; Issue 43

Journal of Physical Chemistry A

Volume 115; Issue 43

1

Benchmark Structures and Binding Energies of Small Water Clusters with Anharmonicity Corrections

Temelso, Berhane, Archer, Kaye A., Shields, George C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.25 MB

english, 2011

2

Populations of Carbonic Acid Isomers at 210 K from a Fast Two-Electron Reduced-Density Matrix Theory

Schwerdtfeger, Christine A., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.05 MB

english, 2011

3

Structural and Mechanistic Analysis through Electronic Spectra: Aqueous Hyponitrite Radical (N 2 O 2– ) and Nitrosyl Hyponitrite Anion (N 3 O 3– )

Valiev, Marat, Lymar, Sergei V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.49 MB

english, 2011

4

Modeling of Multi-Exciton Transient Absorption Spectra of Protochlorophyllide Aggregates in Aqueous Solution

Sytina, Olga A., Novoderezhkin, Vladimir I., van Grondelle, Rienk, Groot, Marie Louise

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.94 MB

english, 2011

5

Force Field Parametrization and Molecular Dynamics Simulation of Flexible POSS-Linked (NHC; Phosphine) Ru Catalytic Complexes

Ahmadi, Amirhossein, McBride, Carl, Freire, Juan J., Kajetanowicz, Anna, Czaban, Justyna, Grela, Karol

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.28 MB

english, 2011

6

Scaling of Excitons in Graphene Nanoribbons with Armchair Shaped Edges

Zhu, Xi, Su, Haibin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.38 MB

english, 2011

7

A Kinetic Study of Ozone Decomposition on Illuminated Oxide Surfaces

Chen, Haihan, Stanier, Charles O., Young, Mark A., Grassian, Vicki H.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.19 MB

english, 2011

8

Acid and Alkali Effects on the Decomposition of HMX Molecule: A Computational Study

Zhang, Chaoyang, Li, Yuzhen, Xiong, Ying, Wang, Xiaolin, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.77 MB

english, 2011

9

Racemization Mechanisms and Electronic Circular Dichroism of [4]Heterohelicenium Dyes: A Theoretical Study

Elm, Jonas, Lykkebo, Jacob, Sørensen, Thomas J., Laursen, Bo W., Mikkelsen, Kurt V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.58 MB

english, 2011

10

Hybrid Quantum Mechanical/Molecular Mechanics Study of the S N 2 Reaction of CH 3 Cl+OH – in Water

Yin, Hongyun, Wang, Dunyou, Valiev, Marat

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.87 MB

english, 2011

11

Competition between Amide Stacking and Intramolecular H Bonds in γ-Peptide Derivatives: Controlling Nearest-Neighbor Preferences

James, William H., Buchanan, Evan G., Guo, Li, Gellman, Samuel H., Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.33 MB

english, 2011

12

Ultrafast Energy Migration Pathways in Self-Assembled Phospholipids Interacting with Confined Water

Levinger, Nancy E., Costard, Rene, Nibbering, Erik T. J., Elsaesser, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.49 MB

english, 2011

13

Spectral Signatures of Inter-System Crossing Mediated by Energetically Distant Doorway Levels: Examples from the Acetylene S 1 State

Bittinger, Kyle L., Virgo, Wilton L., Field, Robert W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.57 MB

english, 2011

14

Correction to “Solvent Tuning of a Conical Intersection: Direct Experimental Verification of a Theoretical Prediction”

Kahan, Anat, Wand, Amir, Ruhman, Sanford, Zilberg, Shmuel, Haas, Yehuda

Journal:

Journal of Physical Chemistry A

Year:

2011

File:

PDF, 753 KB

2011

15

Theoretical Study on the Electronic Excitations of a Porphyrin-Polypyridyl Ruthenium(II) Photosensitizer

Cárdenas-Jirón, Gloria I., Barboza, Cristina A., López, Ramón, Menéndez, M. Isabel

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 5.33 MB

english, 2011