Volume 118; Issue 3

Journal of Physical Chemistry A

Volume 118; Issue 3

1

Theoretical Kinetics Study of the F( 2 P) + NH 3 Hydrogen Abstraction Reaction

Espinosa-Garcia, J., Fernandez-Ramos, A., Suleimanov, Y. V., Corchado, J. C.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 350 KB

english, 2014

2

A Combined Experimental and Theoretical Study of the Ti 2 + N 2 O Reaction

Marzouk, A., Bolvin, H., Reinhardt, P., Manceron, L., Perchard, J. P., Tremblay, B., Alikhani, M. E.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.57 MB

english, 2014

3

Superalkalis and Superhalogens As Building Blocks of Supersalts

Giri, Santanab, Behera, Swayamprabha, Jena, Puru

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.06 MB

english, 2014

4

On the Choice of the Ab Initio Level of Theory for Potential Energy Surface Developments

Czakó, Gábor, Szabó, István, Telekes, Hajnalka

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 691 KB

english, 2014

5

Halogen Bond and Free Internal Rotation: The Microwave Spectrum of CF 3 Cl–Dimethyl Ether

Evangelisti, Luca, Feng, Gang, Gou, Qian, Grabow, Jens-Uwe, Caminati, Walther

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 866 KB

english, 2014

6

A Global Potential Energy Surface Describing the N( 2 D) + H 2 O Reaction and a Quasiclassical Trajectory Study of the Reaction to NH + OH

Homayoon, Zahra, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.67 MB

english, 2014

7

Quantum-Chemical Predictions of p K a ’s of Thiols in DMSO

Yu, Hai-Zhu, Yang, Yi-Meng, Zhang, Liang, Dang, Zhi-Min, Hu, Guo-Hua

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 917 KB

english, 2014

8

Calculating and Modeling the Exchange Energies of Homonuclear and Heteronuclear Alkali Dimers Based on the Surface Integral Method

Chen, Y. M., Kuang, X. Y., Sheng, X. W., Yan, X. Z.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 312 KB

english, 2014

9

Role of Crystal Field in Mixed Alkali Metal Effect: Electron Paramagnetic Resonance Study of Mixed Alkali Metal Oxyfluoro Vanadate Glasses

Honnavar, Gajanan V., Ramesh, K. P., Bhat, S. V.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.35 MB

english, 2014

10

Calculation of Kinetic Isotope Effects for Intramolecular Hydrogen Shift Reactions Using Semiclassical Instanton Approach

Kryvohuz, Maksym

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.10 MB

english, 2014

11

Physical Nature of Interactions in Zn II Complexes with 2,2′-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies

Cukrowski, Ignacy, de Lange, Jurgens H., Mitoraj, Mariusz

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.50 MB

english, 2014

12

Water Adsorption and Dissociation Processes on Small Mn-Doped TiO 2 Complexes

Lee, Choongkeun, Aikens, Christine M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.42 MB

english, 2014

13

Temperature-Dependent Deliquescent and Efflorescent Properties of Methanesulfonate Sodium Studied by ATR-FTIR Spectroscopy

Zeng, Guang, Kelley, Judas, Kish, J. Duncan, Liu, Yong

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.91 MB

english, 2014

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