Volume 119; Issue 5

Journal of Physical Chemistry A

Volume 119; Issue 5

1

Computational Methodology Study of the Optical and Thermochemical Properties of a Molecular Photoswitch

Olsen, Stine T., Elm, Jonas, Storm, Freja Eilsø, Gejl, Aske Nørskov, Hansen, Anne S., Hansen, Mia Harring, Nikolajsen, Jens Rix, Nielsen, Mogens Brøndsted, Kjaergaard, Henrik G., Mikkelsen, Kurt V.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.01 MB

english, 2015

2

The Temperature Dependent Photoswitching of a Classic Diarylethene Monitored by in Situ X-ray Diffraction

Cox, Jordan M., Walton, Ian M., Patel, Dinesh G. (Dan), Xu, Mengyang, Chen, Yu-Sheng, Benedict, Jason B.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 581 KB

english, 2015

3

Excited State Proton Transfer Dynamics of Thioacetamide in S 2 (ππ*) State: Resonance Raman Spectroscopic and Quantum Mechanical Calculations Study

Chen, Xiao, Zhao, Yanying, Zhang, Haibo, Xue, Jiadan, Zheng, Xuming

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.58 MB

english, 2015

4

Assessment of Several DFT Functionals in Calculation of the Reduction Potentials for Ni–, Pd–, and Pt–Bis-ethylene-1,2-dithiolene and -Diselenolene Complexes

Bushnell, Eric A. C., Boyd, Russell J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 975 KB

english, 2015

5

Theoretical Study of Singlet Oxygen Molecule Generation via an Exciplex with Valence-Excited Thiophene

Sumita, Masato, Morihashi, Kenji

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.31 MB

english, 2015

6

Direct Dynamics Simulation of Dissociation of the [CH 3 --I--OH] − Ion–Molecule Complex

Xie, Jing, McClellan, Miranda, Sun, Rui, Kohale, Swapnil C., Govind, Niranjan, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 275 KB

english, 2015

7

Terminal U≡E (E = N, P, As, Sb, and Bi) Bonds in Uranium Complexes: A Theoretical Perspective

Wu, Qun-Yan, Lan, Jian-Hui, Wang, Cong-Zhi, Zhao, Yu-Liang, Chai, Zhi-Fang, Shi, Wei-Qun

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.18 MB

english, 2015

8

Confirmation of the Molecular Structure of Tetramethylene Diperoxide Dicarbamide (TMDD) and Its Sensitiveness Properties

Fitzgerald, Mark, Gardiner, Michael G., Armitt, David, Dicinoski, Gregory W., Wall, Craig

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.51 MB

english, 2015

9

Structural Study of Various Substituted Biphenyls and Their Radical Anions Based on Time-Resolved Resonance Raman Spectroscopy Combined with Pulse Radiolysis

Choi, Jungkweon, Cho, Dae Won, Tojo, Sachiko, Fujitsuka, Mamoru, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

10

Bonding in Nitroxide Spin Labels from 14 N Electric–Quadrupole Interactions

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 226 KB

english, 2015

11

Mode Specificity in the HCl + OH → Cl + H 2 O Reaction: Polanyi’s Rules vs Sudden Vector Projection Model

Song, Hongwei, Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 754 KB

english, 2015

12

Correction to “Activation Barriers in the Growth of Molecular Clusters Derived From Sulfuric Acid and Ammonia”

DePalma, Joseph W., Bzdek, Bryan R., Ridge, Douglas P., Johnston, Murray V.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 776 KB

english, 2015

13

Simplified Cartesian Basis Model for Intrapolyad Emission Intensities in the Bent-to-Linear Electronic Transition of Acetylene

Park, G. Barratt, Steeves, Adam H., Baraban, Joshua H., Field, Robert W.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.63 MB

english, 2015

14

Photoelectron Spectrum and Dynamics of the Uracil Cation

Assmann, Mariana, Köppel, Horst, Matsika, Spiridoula

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.74 MB

english, 2015

15

Prediction of Nonradical Au(0)-Containing Precursors in Nanoparticle Growth Processes

Barngrover, Brian M., Manges, Timothy J., Aikens, Christine M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.30 MB

english, 2015

16

Structures of [CoO(CO 2 ) n ] − and [NiO(CO 2 ) n ] − Clusters Studied by Infrared Spectroscopy

Knurr, Benjamin J., Weber, J. Mathias

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.75 MB

english, 2015