Volume 114; Issue 47

Journal of Physical Chemistry A

Volume 114; Issue 47

1

Basis Set and Method Dependence in Quantum Theory of Atoms in Molecules Calculations for Covalent Bonds

Jabłoński, Mirosław, Palusiak, Marcin

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.89 MB

english, 2010

2

Molecular Modeling of Phenothiazine Derivatives: Self-Assembling Properties

Bende, Attila, Grosu, Ion, Turcu, Ioan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.69 MB

english, 2010

3

Ab Initio Molecular Dynamics Studies of Tetrasulfur. Dynamics Coupling the C 2 v Open and D 2 h Closed Forms of S 4

Ramírez-Solís, A., Jolibois, Franck, Maron, Laurent

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 263 KB

english, 2010

4

Photoisomerization and Photochemistry of Matrix-Isolated 3-Furaldehyde

Kuş, Nihal, Reva, Igor, Fausto, Rui

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.19 MB

english, 2010

5

Solid State NMR Spectroscopy as a Precise Tool for Assigning the Tautomeric Form and Proton Position in the Intramolecular Bridges of o -Hydroxy Schiff Bases

Jaworska, Magdalena, Hrynczyszyn, Paweł B., Wełniak, Mirosław, Wojtczak, Andrzej, Nowicka, Katarzyna, Krasiński, Grzegorz, Kassassir, Hassan, Ciesielski, Włodzimierz, Potrzebowski, Marek J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.47 MB

english, 2010

6

Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

Sakata, Tetsuya, Kawashima, Yukio, Nakano, Haruyuki

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 565 KB

english, 2010

7

Theoretical Prediction of p K a Values of Seleninic, Selenenic, Sulfinic, and Carboxylic Acids by Quantum-Chemical Methods

Ali, S. Tahir, Karamat, Sajjad, Kóňa, Juraj, Fabian, Walter M. F.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 230 KB

english, 2010

8

Intrachain Energy Migration to Weak Charge-Transfer State in Polyfluorene End-Capped with Naphthalimide Derivative

Simas, Emanuelle R., Gehlen, Marcelo H., Pinto, Melissa F. S., Siqueira, Jonathas, Misoguti, Lino

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 871 KB

english, 2010

9

Dynamics of N−OH Bond Dissociation in Cyclopentanone and Cyclohexanone Oxime at 193 nm: Laser-Induced Fluorescence Detection of Nascent OH ( v ′′, J ′′)

Kawade, Monali N., Saha, Ankur, Upadhyaya, Hari P., Kumar, Awadhesh, Naik, Prakash D.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 760 KB

english, 2010

10

Reaction of Stabilized Criegee Intermediates from Ozonolysis of Limonene with Sulfur Dioxide: Ab Initio and DFT Study

Jiang, Lei, Xu, Yi-sheng, Ding, Ai-zhong

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.48 MB

english, 2010

11

Mechanistic Proposal for the Zeolite Catalyzed Methylation of Aromatic Compounds

Svelle, Stian, Bjørgen, Morten

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 396 KB

english, 2010

12

Time-Resolved Resonance Raman Studies on Proton-Induced Electron-Transfer Reaction from Triplet Excited State of 2-Methoxynaphthalene to Decafluorobenzophenone

Mohapatra, Himansu, Umapathy, S.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 510 KB

english, 2010

13

Molecular and Electronic Structure of δ-Valerothiolactone

Dugarte, Nahir Y., Erben, Mauricio F., Boese, Roland, Ge, Mao-Fa, Yao, Li, Della Védova, Carlos O.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.12 MB

english, 2010

14

Helix Formation in a Pentapeptide: Experiment and Force-field Dependent Dynamics

Hegefeld, Wendy A., Chen, Shen-En, DeLeon, Kristine Y., Kuczera, Krzysztof, Jas, Gouri S.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.62 MB

english, 2010

15

The Structure of Geminal Imidazolium Bis(trifluoromethylsulfonyl)amide Ionic Liquids: A Theoretical Study of the Gas Phase Ionic Complexes

Bodo, E., Caminiti, R.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 4.41 MB

english, 2010

16

Sublimation Rate of TNT Microcrystals in Air

Gershanik, Arcady P., Zeiri, Yehuda

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 904 KB

english, 2010

17

Electron Magnetic Resonance and Density Functional Theory Study of Room Temperature X-Irradiated β- d -Fructose Single Crystals

Tarpan, Mihaela Adeluta, Pauwels, Ewald, Vrielinck, Henk, Waroquier, Michel, Callens, Freddy

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.63 MB

english, 2010

18

Solid-State Density Functional Theory Investigation of the Terahertz Spectra of the Structural Isomers 1,2-Dicyanobenzene and 1,3-Dicyanobenzene

Oppenheim, Keith C., Korter, Timothy M., Melinger, Joseph S., Grischkowsky, Daniel

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 3.81 MB

english, 2010

19

Mechanistic Insight into the Gas-Phase Reactions of Methylamine with Ground State Co + ( 3 F) and Ni + ( 2 D)

Lu, Xiaoqing, Wei, Shuxian, Guo, Wenyue, Wu, Chi-Man Lawrence

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.30 MB

english, 2010

20

A Computational Investigation of the Nitrogen−Boron Interaction in o -( N , N -Dialkylaminomethyl)arylboronate Systems

Larkin, Joseph D., Fossey, John S., James, Tony D., Brooks, Bernard R., Bock, Charles W.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 508 KB

english, 2010

21

Pyrolytic Hydrocarbon Growth from Cyclopentadiene

Kim, Do Hyong, Mulholland, James A., Wang, Dong, Violi, Angela

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 575 KB

english, 2010

22

Atmospheric Chemistry of i -Butanol

Andersen, V. F., Wallington, T. J., Nielsen, O. J.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 451 KB

english, 2010

23

Ã − X̃ Absorption of Propargyl Peroxy Radical (H−C≡C−CH 2 OO · ): A Cavity Ring-Down Spectroscopic and Computational Study

Thomas, Phillip S., Kline, Neal D., Miller, Terry A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.95 MB

english, 2010