Volume 118; Issue 12

Journal of Physical Chemistry A

Volume 118; Issue 12

1

A Computational Study of RXHn X–H Bond Dissociation Enthalpies

Wiberg, Kenneth B., Petersson, George A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 752 KB

english, 2014

2

Properties and Thermal Decomposition of the Hydro-Fluoro-Peroxide CH 3 OC(O)OOC(O)F

Berasategui, Matías, Burgos Paci, Maxi A., Argüello, Gustavo A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 794 KB

english, 2014

3

Direct Dynamics Simulation of the Activation and Dissociation of 1,5-Dinitrobiuret (HDNB)

Sun, Rui, Siebert, Matthew R., Xu, Lai, Chambreau, Steven D., Vaghjiani, Ghanshyan L., Lischka, Hans, Liu, Jianbo, Hase, William L.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.66 MB

english, 2014

4

Molecular Dynamics Simulation of C–C Bond Scission in Polyethylene and Linear Alkanes: Effects of the Condensed Phase

Popov, Konstantin V., Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 492 KB

english, 2014

5

Influence of Substituent Effects on the Formation of P···Cl Pnicogen Bonds or Halogen Bonds

Del Bene, Janet E., Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 282 KB

english, 2014

6

Sharp Lines Due to Cr 3+ and Mn 2+ Impurities in Insulators: Going Beyond the Usual Tanabe–Sugano Approach

García-Lastra, J. M., García-Fernández, P., Barriuso, M. T., Aramburu, J. A., Moreno, M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 705 KB

english, 2014

7

UV Spectroscopic Characterization of Dimethyl- and Ethyl-Substituted Carbonyl Oxides

Liu, Fang, Beames, Joseph M., Green, Amy M., Lester, Marsha I.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.03 MB

english, 2014

8

Theoretical Studies on the Interaction of Ruthenium Sensitizers and Redox Couple in Different Deprotonation Situations

Xie, Mo, Chen, Jie, Bai, Fu-Quan, Wei, Wei, Zhang, Hong-Xing

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.03 MB

english, 2014

9

(π,σ), (σ,π) and Rydberg Triplet Excited States of Hydrogen Peroxide and Other Molecules Bearing Two Adjacent Heteroatoms

Hill, J. Grant, Bucher, Götz

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.80 MB

english, 2014

10

Diffusion Coefficients from Signal Fluctuations: Influence of Molecular Shape and Rotational Diffusion

Hahne, Susanne, Maass, Philipp

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.49 MB

english, 2014

11

Complex Mechanism of Relaxation in Solid Chloroxylenol (Antibacterial/Antifungal Agent) Studied by 1 H NMR Spectroscopy and Density Functional Theory Calculations

Latosińska, Jolanta Natalia, Latosińska, Magdalena, Tomczak, Marzena Agnieszka, Medycki, Wojciech

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.44 MB

english, 2014

12

Excited-State Dynamics of Bis(9-fluorenyl)methane and its Derivative 9-(9-Ethylfluorenyl)-9′-fluorenylmethane: Steric Effect on Energetics and Dynamics of Ground- and Excited-State Conformations

Boo, Bong Hyun, Lee, Minyung, Jeon, Ki-Seok, Kim, Seung-Joon

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.99 MB

english, 2014

13

Chlorination of N -Methylacetamide and Amide-Containing Pharmaceuticals. Quantum-Chemical Study of the Reaction Mechanism

Šakić, Davor, Šonjić, Pavica, Tandarić, Tana, Vrček, Valerije

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.39 MB

english, 2014

14

Oxyhalogen–Sulfur Chemistry: Kinetics and Mechanism of Oxidation of Chemoprotectant, Sodium 2-Mercaptoethanesulfonate, MESNA, by Acidic Bromate and Aqueous Bromine

Adigun, Risikat Ajibola, Mhike, Morgen, Mbiya, Wilbes, Jonnalagadda, Sreekanth B., Simoyi, Reuben H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.97 MB

english, 2014

15

Microwave Spectrum, Conformational Composition, and Dipole Moment of (Fluoromethyl)cyclopropane (C 3 H 5 CH 2 F)

Samdal, Svein, Møllendal, Harald, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 683 KB

english, 2014

16

CH 2 NH 2 + O 2 and CH 3 CHNH 2 + O 2 Reaction Kinetics: Photoionization Mass Spectrometry Experiments and Master Equation Calculations

Rissanen, Matti P., Eskola, Arkke J., Nguyen, Thanh Lam, Barker, John R., Liu, Jingjing, Liu, Jingyao, Halme, Erkki, Timonen, Raimo S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.76 MB

english, 2014

17

Radical Cation of Star-Shaped Condensed Oligofluorenes Having Isotruxene as a Core: Importance of Rigid Planar Structure on Charge Delocalization

Fujitsuka, Mamoru, Cho, Dae Won, Tojo, Sachiko, Choi, Jungkweon, Huang, Hsin-Hau, Yang, Jye-Shane, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.24 MB

english, 2014

18

Indirect “No-Bond” 31 P··· 31 P Spin–Spin Couplings in P , P -[3]Ferrocenophanes: Insights from Solid-State NMR Spectroscopy and DFT Calculations

Wiegand, Thomas, Eckert, Hellmut, Ren, Jinjun, Brunklaus, Gunther, Fröhlich, Roland, Daniliuc, Constantin G., Lübbe, Gerrit, Bussmann, Kathrin, Kehr, Gerald, Erker, Gerhard, Grimme, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 767 KB

english, 2014

19

Dissipative Dynamics of Two-Level Systems in Low Temperature Glasses

Sun, Ke-Wei, Zhao, Yang

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 868 KB

english, 2014

20

Internal Conversion versus Intersystem Crossing: What Drives the Gas Phase Dynamics of Cyclic α,β-Enones?

Schalk, Oliver, Schuurman, Michael S., Wu, Guorong, Lang, Peter, Mucke, Melanie, Feifel, Raimund, Stolow, Albert

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.23 MB

english, 2014

21

Theoretical Studies on Two-Dimensional Nonlinear Optical Chromophores with Pyrazinyl Cores and Organic or Ruthenium(II) Ammine Electron Donors

Coe, Benjamin J., Pilkington, Rachel A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.45 MB

english, 2014