Volume 115; Issue 8

Journal of Physical Chemistry A

Volume 115; Issue 8

1

Charge Transfer via the Dative N−B Bond and Dihydrogen Contacts. Experimental and Theoretical Electron Density Studies of Four Deltahedral Boranes

Mebs, Stefan, Kalinowski, Roman, Grabowsky, Simon, Förster, Diana, Kickbusch, Rainer, Justus, Eugen, Morgenroth, Wolfgang, Paulmann, Carsten, Luger, Peter, Gabel, Detlef, Lentz, Dieter

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.33 MB

english, 2011

2

Electric Field-Driven Acid−Base Chemistry: Proton Transfer from Acid (HCl) to Base (NH 3 /H 2 O)

Zhou, Zhong-Jun, Li, Xiao-Ping, Liu, Zhen-Bo, Li, Zhi-Ru, Huang, Xu-Ri, Sun, Chia-Chung

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

3

Spectrochemical Series and the Dependence of Racah and 10 Dq Parameters on the Metal−Ligand Distance: Microscopic Origin

Trueba, A., Garcia-Fernandez, P., García-Lastra, J. M., Aramburu, J. A., Barriuso, M. T., Moreno, M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.82 MB

english, 2011

4

Theoretical Study of Specific Solvent Effects on the Optical and Magnetic Properties of Copper(II) Acetylacetonate

de Almeida, K. J., Ramalho., T. C., Rinkevicius, Z., Vahtras, O., Ågren, H., Cesar, A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 902 KB

english, 2011

5

Study on Potassium iso -Propylxanthate and Its Decomposition Products: Experimental 13 C CP/MAS NMR Combined with DFT Calculations

Larsson, Anna-Carin, Öberg, Sven

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.91 MB

english, 2011

6

Ab Initio Coupled Cluster Determination of the Heats of Formation of C 2 H 2 F 2 , C 2 F 2 , and C 2 F 4

Feller, David, Peterson, Kirk A., Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.30 MB

english, 2011

7

Electronic Structure of Trioxide, Oxoperoxide, Oxosuperoxide, and Ozonide Clusters of the 3d Elements: Density Functional Theory Study

Uzunova, Ellie L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.58 MB

english, 2011

8

Photoswitching Magnetic Crossover in Organic Molecular Systems

Saha, Arjun, Latif, Iqbal A., Datta, Sambhu N.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

9

Photodissociation Dynamics of Acetophenone and Its Derivatives with Intense Nonresonant Femtosecond Pulses

Zhu, Xin, Lozovoy, Vadim V., Shah, Jay D., Dantus, Marcos

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.92 MB

english, 2011

10

Effect of Structure on the Rate Constants for Reaction of NO 3 Radicals with a Series of Linear and Branched C 5 −C 7 1-Alkenes at 296 ± 2 K

Aschmann, Sara M., Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 905 KB

english, 2011

11

Comparative Studies on the Reactions of Acetyl and Thioacetyl Halides with NH 3 in the Gas Phase and in Aqueous Solution: A Theoretical Study

Han, In Suk, Kim, Chang Kon, Sohn, Chang Kook, Ma, Eun Kyung, Lee, Hai Whang, Kim, Chan Kyung

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.59 MB

english, 2011

12

Theoretical Investigations on the Mechanism of Benzoin Condensation Catalyzed by Pyrido[1,2- a ]-2-ethyl[1,2,4]triazol-3-ylidene

He, Yunqing, Xue, Ying

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.09 MB

english, 2011

13

Theoretical Study on the Gas Phase Reaction of Sulfuric Acid with Hydroxyl Radical in the Presence of Water

Long, Bo, Zhang, Wei-jun, Tan, Xing-feng, Long, Zheng-wen, Wang, Yi-bo, Ren, Da-sen

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.37 MB

english, 2011

14

CH 2 Cl 2 + OH − Reaction in Aqueous Solution: A Combined Quantum Mechanical and Molecular Mechanics Study

Wang, Dunyou, Valiev, Marat, Garrett, Bruce C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.34 MB

english, 2011

15

pH-Dependent Chirality of l -Proline Studied by Raman Optical Activity and Density Functional Theory Calculation

Qiu, Shi, Li, Guanna, Wang, Peng, Zhou, Jun, Feng, Zhaochi, Li, Can

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.62 MB

english, 2011

16

Low-Frequency Spectra of Metallocenium Ionic Liquids Studied by Terahertz Time-Domain Spectroscopy

Chakraborty, Anjan, Inagaki, Takashi, Banno, Motohiro, Mochida, Tomoyuki, Tominaga, Keisuke

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 888 KB

english, 2011

17

Interpretation of Intermolecular Geometric Isotope Effect in Hydrogen Bonds: Nuclear Orbital plus Molecular Orbital Study

Ikabata, Yasuhiro, Imamura, Yutaka, Nakai, Hiromi

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.33 MB

english, 2011

18

Correction to “DFT Calculations of Indirect 29 Si− 1 H Spin−Spin Coupling Constants in Organoalkoxysilanes”

Ambati, Jyothirmai, Rankin, Stephen E.

Journal:

Journal of Physical Chemistry A

Year:

2011

File:

PDF, 595 KB

2011

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