Volume 116; Issue 20

Journal of Physical Chemistry A

Volume 116; Issue 20

1

Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics

Suleimanov, Yury V.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 5.30 MB

english, 2012

2

Near-Infrared Radiation Induced Conformational Change and Hydrogen Atom Tunneling of 2-Chloropropionic Acid in Low-Temperature Ar Matrix

Bazsó, Gábor, Góbi, Sándor, Tarczay, György

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.47 MB

english, 2012

3

Alkali-Ion Microsolvation with Benzene Molecules

Marques, J. M. C., Llanio-Trujillo, J. L., Albertí, M., Aguilar, A., Pirani, F.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.00 MB

english, 2012

4

Exploration of the π-Electronic Structure of Singlet, Triplet, and Quintet States of Fulvenes and Fulvalenes Using the Electron Localization Function

Dahlstrand, Christian, Rosenberg, Martin, Kilså, Kristine, Ottosson, Henrik

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.14 MB

english, 2012

5

Water Tetramer, Pentamer, and Hexamer in Inert Matrices

Ceponkus, J., Uvdal, P., Nelander, B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.05 MB

english, 2012

6

BDE261: A Comprehensive Set of High-Level Theoretical Bond Dissociation Enthalpies

Chan, Bun, Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 382 KB

english, 2012

7

Structural Rearrangements and Magic Numbers in Reactions between Pyridine-Containing Water Clusters and Ammonia

Ryding, Mauritz J., Ruusuvuori, Kai, Andersson, Patrik U., Zatula, Alexey S., McGrath, Matthew J., Kurtén, Theo, Ortega, Ismael K., Vehkamäki, Hanna, Uggerud, Einar

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 425 KB

english, 2012

8

CO 2 Capture by Metal–Organic Frameworks with van der Waals Density Functionals

Poloni, Roberta, Smit, Berend, Neaton, Jeffrey B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.96 MB

english, 2012

9

Unrestricted Prescriptions for Open-Shell Singlet Diradicals: Using Economical Ab Initio and Density Functional Theory to Calculate Singlet–Triplet Gaps and Bond Dissociation Curves

Ess, Daniel H., Cook, Thomas C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 975 KB

english, 2012

10

Correlated Ab Initio Quantum Chemical Study of the Interaction of the Na + , Mg 2+ , Ca 2+ , and Zn 2+ Ions with the Tautomers of Cytosine

Kobayashi, Rika

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.99 MB

english, 2012

11

Geometry Optimizations of Open-Shell Systems with the Fragment Molecular Orbital Method

Pruitt, Spencer R., Fedorov, Dmitri G., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.62 MB

english, 2012

12

Interactions in the B + –RG Complexes and Comparison with Be + –RG (RG = He–Rn): Evidence for Chemical Bonding

Harris, Joe P., Gardner, Adrian M., Wright, Timothy G., Breckenridge, W. H., Viehland, Larry A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.60 MB

english, 2012

13

Can an α-Anomer of the Trinitro Form of d -Glucopyranose Be More Easily Hydrolyzed in Alkaline Environment than the β-Anomer? A Detailed Theoretical Analysis

Shukla, Manoj K., Hill, Frances

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.81 MB

english, 2012

14

Kinetics of the O + ICN Reaction

Feng, Wenhui, Hershberger, John F.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 453 KB

english, 2012

15

Tuning of the Internal Energy and Isomer Distribution in Small Protonated Water Clusters H + (H 2 O) 4–8 : An Application of the Inert Gas Messenger Technique

Mizuse, Kenta, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.91 MB

english, 2012

16

Optimization of the Double Pump–Probe Technique: Decoupling the Triplet Yield and Cross Section

Peceli, Davorin, Webster, Scott, Fishman, Dmitry A., Cirloganu, Claudiu M., Hu, Honghua, Przhonska, Olga V., Kurdyukov, Vladimir V., Slominsky, Yurii L., Tolmachev, Alexey I., Kachkovski, Alexey D., D

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.40 MB

english, 2012

17

Unexpected Geometrical Effects on Paramagnetic Spin–Orbit and Spin–Dipolar 2J FF Couplings

Ducati, Lucas C., Contreras, Rubén H., Tormena, Cláudio F.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 426 KB

english, 2012

18

Tuning Photophysics and Nonlinear Absorption of Bipyridyl Platinum(II) Bisstilbenylacetylide Complexes by Auxiliary Substituents

Li, Zhongjing, Badaeva, Ekaterina, Zhou, Dapeng, Bjorgaard, Josiah, Glusac, Ksenija D., Killina, Svetlana, Sun, Wenfang

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.93 MB

english, 2012

19

Nonequilibrium Vibrational Excitation of OH Radicals Generated During Multibubble Cavitation in Water

Ndiaye, Abdoul Aziz, Pflieger, Rachel, Siboulet, Bertrand, Molina, John, Dufrêche, Jean-François, Nikitenko, Sergey I.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.93 MB

english, 2012

20

CO 2 in 1-Butyl-3-methylimidazolium Acetate. 2. NMR Investigation of Chemical Reactions

Besnard, Marcel, Cabaço, M. Isabel, Vaca Chávez, Fabián, Pinaud, Noël, Sebastião, Pedro J., Coutinho, João A. P., Mascetti, Joëlle, Danten, Yann

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.86 MB

english, 2012

21

Ultrafast Shock Compression and Shock-Induced Decomposition of 1,3,5-Triamino-2,4,6-trinitrobenzene Subjected to a Subnanosecond-Duration Shock: An Analysis of Decomposition Products

Carter, Jeffrey A., Zaug, Joseph M., Nelson, A. J., Armstrong, Michael R., Manaa, M. Riad

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.68 MB

english, 2012