Volume 117; Issue 43

Journal of Physical Chemistry A

Volume 117; Issue 43

1

Ab Initio Calculation of Molecular Aggregation Effects: A Coumarin-343 Case Study

Lee, Donghyun, Greenman, Loren, Sarovar, Mohan, Whaley, K. Birgitta

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.27 MB

english, 2013

2

1,4-Cyclohexanedione. Composition, Molecular Structures, and Internal Dynamics of the Vapor: An Electron Diffraction Investigation Augmented by Molecular Orbital Calculations

Frogner, Matthew, Johnson, Robert D., Hedberg, Lise, Hedberg, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 403 KB

english, 2013

3

All-Atom Force Field for Molecular Dynamics Simulations on Organotransition Metal Solids and Liquids. Application to M(CO) n (M = Cr, Fe, Ni, Mo, Ru, or W) Compounds

Bernardes, Carlos E. S., Canongia Lopes, José. N., da Piedade, Manuel E. Minas

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 438 KB

english, 2013

4

Effect of Water Content on Conversion of d -Cellobiose into 5-Hydroxymethyl-2-furaldehyde in a Dimethyl Sulfoxide–Water Mixture

Kimura, Hiroshi, Yoshida, Ken, Uosaki, Yasuhiro, Nakahara, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1007 KB

english, 2013

5

Trapping of Hydrochloric and Hydrofluoric Acid at Vacancies on and underneath the Ice I h Basal-Plane Surface

Pinheiro Moreira, Pedro Augusto Franco, de Koning, Maurice

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.17 MB

english, 2013

6

Temperature Induced Structural Transformations and Gas Adsorption in the Zeolitic Imidazolate Framework ZIF-8: A Raman Study

Kumari, Gayatri, Jayaramulu, Kolleboyina, Maji, Tapas Kumar, Narayana, Chandrabhas

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.56 MB

english, 2013

7

Kinetic Study of the OH + Glyoxal Reaction: Experimental Evidence and Quantification of Direct OH Recycling

Lockhart, James, Blitz, Mark, Heard, Dwayne, Seakins, Paul, Shannon, Robin

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.26 MB

english, 2013

8

Atmospheric Chemistry of Methyl and Ethyl N , N , N′ , N′ -Tetramethylphosphorodiamidate and O , S -Dimethyl Methylphosphonothioate

Aschmann, Sara M., Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 642 KB

english, 2013

9

1,2-Dichlorohexafluoro-cyclobutane (1,2-c-C 4 F 6 Cl 2 , R-316c) a Potent Ozone Depleting Substance and Greenhouse Gas: Atmospheric Loss Processes, Lifetimes, and Ozone Depletion and Global Warming Potentials for the ( E ) and ( Z ) Stereoisomers

Papadimitriou, Vassileios C., McGillen, Max R., Smith, Shona C., Jubb, Aaron M., Portmann, Robert W., Hall, Bradley D., Fleming, Eric L., Jackman, Charles H., Burkholder, James B.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.65 MB

english, 2013

10

Theoretical Study of Reaction of Ketene with Water in the Gas Phase: Formation of Acetic Acid?

Nguyen, Thanh Lam, Xue, Bert C., Ellison, G. Barney, Stanton, John F.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.35 MB

english, 2013

11

Isomer Specific Product Detection in the Reaction of CH with Acrolein

Lockyear, Jessica F., Welz, Oliver, Savee, John D., Goulay, Fabien, Trevitt, Adam J., Taatjes, Craig A., Osborn, David L., Leone, Stephen R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.88 MB

english, 2013

12

Zero-Point Tunneling Splittings in Compounds with Multiple Hydrogen Bonds Calculated by the Rainbow Instanton Method

Smedarchina, Zorka, Siebrand, Willem, Fernández-Ramos, Antonio

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 806 KB

english, 2013