Volume 117; Issue 49

Journal of Physical Chemistry A

Volume 117; Issue 49

1

Density Functional Theory Study on the Decay of Fullerenyl Radicals RC 60• , ROC 60• , and ROOC 60• (R = tert -Butyl and Cumyl) and Polarizability of the Formed Fullerene Dimers

Sabirov, Denis Sh., Garipova, Ralia R., Bulgakov, Ramil G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.05 MB

english, 2013

2

Electrophilic Aromatic Substitution: Enthalpies of Hydrogenation of the Ring Determine Reactivities of C 6 H 5 X. The Direction of the C 6 H 5 –X Bond Dipole Determines Orientation of the Substitution

Schnatter, Wayne F. K., Rogers, Donald W., Zavitsas, Andreas A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 658 KB

english, 2013

3

Ultrafast Excited-State Dynamics of Donor–Acceptor Biaryls: Comparison between Pyridinium and Pyrylium Phenolates

Letrun, Romain, Koch, Marius, Dekhtyar, Marina L., Kurdyukov, Vladimir V., Tolmachev, Alexei I., Rettig, Wolfgang, Vauthey, Eric

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.72 MB

english, 2013

4

Metaphenylene-Based Nitroxide Diradicals: A Protocol To Calculate Intermolecular Coupling Constant in a One-Dimensional Chain

Sadhukhan, Tumpa, Hansda, Shekhar, Latif, Iqbal A., Datta, Sambhu N.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.84 MB

english, 2013

5

Ultrafast Shock Initiation of Exothermic Chemistry in Hydrogen Peroxide

Armstrong, Michael R., Zaug, Joseph M., Goldman, Nir, Kuo, I-Feng W., Crowhurst, Jonathan C., Howard, W. Michael, Carter, Jeffrey A., Kashgarian, Michaele, Chesser, John M., Barbee, Troy W., Bastea, S

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.57 MB

english, 2013

6

Photochemistry of the Ozone–Water Complex in Cryogenic Neon, Argon, and Krypton Matrixes

Tsuge, Masashi, Tsuji, Kazuhide, Kawai, Akio, Shibuya, Kazuhiko

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 322 KB

english, 2013

7

Theoretical QTAIM, ELI-D, and Hirshfeld Surface Analysis of the Cu–(H)B Interaction in [Cu 2 ( bipy ) 2 B 10 H 10 ]

Vologzhanina, Anna V., Korlyukov, Alexander A., Avdeeva, Varvara V., Polyakova, Irina N., Malinina, Elena A., Kuznetsov, Nikolai T.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.92 MB

english, 2013

8

Semiexperimental Equilibrium Structures for cis , cis - and trans , trans -1,4-Difluorobutadiene by the Mixed Estimation Method and Definitive Relative Energies of the Isomers

Demaison, Jean, Császár, Attila G., Groner, Peter, Rudolph, Heinz Dieter, Craig, Norman C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 278 KB

english, 2013

9

Hydrogen-Bond Acidity of OH Groups in Various Molecular Environments (Phenols, Alcohols, Steroid Derivatives, and Amino Acids Structures): Experimental Measurements and Density Functional Theory Calculations

Graton, Jérôme, Besseau, François, Brossard, Anne-Marie, Charpentier, Eloïse, Deroche, Arnaud, Le Questel, Jean-Yves

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.18 MB

english, 2013

10

Physicochemical Study of a Metastable-State Photoacid

Johns, Valentine K., Wang, Zhuozhi, Li, Xinxue, Liao, Yi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 651 KB

english, 2013

11

Equilibrium and Rate Constants, and Reaction Mechanism of the HF Dissociation in the HF(H 2 O) 7 Cluster by ab Initio Rare Event Simulations

Elena, Alin Marin, Meloni, Simone, Ciccotti, Giovanni

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.63 MB

english, 2013

12

3d–4f Magnetic Interaction with Density Functional Theory Plus U Approach: Local Coulomb Correlation and Exchange Pathways

Zhang, Yachao, Yang, Yang, Jiang, Hong

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.54 MB

english, 2013

13

Improved Multidimensional Semiclassical Tunneling Theory

Wagner, Albert F.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.03 MB

english, 2013

14

Oxyhalogen-Sulfur Chemistry: Kinetics and Mechanism of Oxidation of N -Acetyl Homocysteine Thiolactone by Acidified Bromate and Aqueous Bromine

Mbiya, Wilbes, Choi, Boyoung, Martincigh, Bice S., Morakinyo, Moshood K., Simoyi, Reuben H.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.20 MB

english, 2013

15

Quantum Dynamical Study of the He + NeH + Reaction on a New Analytical Potential Energy Surface

Koner, Debasish, Panda, Aditya N.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.10 MB

english, 2013

16

Correction to “State-to-State Quantum Mechanical Calculations of Rate Coefficients for the D + + H 2 → HD + H + Reaction at Low Temperature”

Honvault, P., Scribano, Y.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 193 KB

english, 2013

17

Comprehensive Computational Study of Decamethyldizincocene Formation. 2. Reaction of KH/ZnCl 2 with Decamethylzincocene

Hepperle, Steven S., Wang, Yan Alexander

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 676 KB

english, 2013

18

Structure of Self-Assembled Free Methanol/Tetrachloromethane Clusters

Winkler, M., Harnes, J., Børve, K. J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.13 MB

english, 2013

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