Volume 112; Issue 29

Journal of Physical Chemistry A

Volume 112; Issue 29

1

Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The d2-Metals

Sears, John S., Sherrill, C. David

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.51 MB

english, 2008

2

Molecular Structures and Energetics of the (TiO 2 ) n ( n = 1−4) Clusters and Their Anions

Li, Shenggang, Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.15 MB

english, 2008

3

Undissociated versus Dissociated Structures for Water Clusters and Ammonia−Water Clusters: (H 2 O) n and NH 3 (H 2 O) n −1 ( n = 5, 8, 9, 21). Theoretical Study

Karthikeyan, S., Singh, N. Jiten, Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 230 KB

english, 2008

4

A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphine and Free-Base N-Confused Tetraphenylporphyrin

Vyas, Shubham, Hadad, Christopher M., Modarelli, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.89 MB

english, 2008

5

Ab Initio Study of Acrylate Polymerization Reactions: Methyl Methacrylate and Methyl Acrylate Propagation

Yu, Xinrui, Pfaendtner, Jim, Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 708 KB

english, 2008

6

A β-Naphthaleneimide-Modified Terthiophene Exhibiting Charge Transfer and Polarization Through the Short Molecular Axis. Joint Spectroscopic and Theoretical Study

González, Sandra R., Casado, Juan, Navarrete, Juan T. López, Blanco, Raúl, Segura, José L.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 972 KB

english, 2008

7

Toward Understanding the Nature of Internal Rotation Barriers with a New Energy Partition Scheme: Ethane and n -Butane

Liu, Shubin, Govind, Niranjan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.30 MB

english, 2008

8

Molecular Anions

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 14.43 MB

english, 2008

9

Scaled Quantum Chemical Force Fields for 1,1-Difluorocyclopropane and the Influence of Vibrational Anharmonicity

McKean, Donald C., Craig, Norman C., Law, Mark M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 147 KB

english, 2008

10

Dynamic Complexity in the Electrochemical Oxidation of Thiourea

Feng, Jiamin, Gao, Qingyu, Lv, Xiaoli, Epstein, Irving R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 222 KB

english, 2008

11

High Level ab Initio Exploration on the Conversion of Carbon Dioxide into Oxazolidinones: The Mechanism and Regioselectivity

Mu, Wei-Hua, Chasse, Gregory A., Fang, De-Cai

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 361 KB

english, 2008

12

Isotopically Selective Infrared Multiphoton Dissociation of 2,3-Dihydropyran

Yokoyama, Atsushi, Katsumata, Keiichi, Ohba, Hironori, Akagi, Hiroshi, Saeki, Morihisa, Yokoyama, Keiichi

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 134 KB

english, 2008

13

Structure−Property Relationship for Two-Photon Absorbing Multiporphyrins: Supramolecular Assembly of Highly-Conjugated Multiporphyrinic Ladders and Prisms

Easwaramoorthi, Shanmugam, Jang, So Young, Yoon, Zin Seok, Lim, Jong Min, Lee, Cheng-Wei, Mai, Chi-Lun, Liu, Yen-Chun, Yeh, Chen-Yu, Vura-Weis, Josh, Wasielewski, Michael R., Kim, Dongho

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.20 MB

english, 2008

14

Laser-Induced Shock Wave Can Spark Triboluminescence of Amorphous Sugars

Tsuboi, Yasuyuki, Seto, Toshiaki, Kitamura, Noboru

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.06 MB

english, 2008

15

Evaporation of Ethanol and Ethanol−Water Mixtures Studied by Time-Resolved Infrared Spectroscopy

Innocenzi, Plinio, Malfatti, Luca, Costacurta, Stefano, Kidchob, Tongjit, Piccinini, Massimo, Marcelli, Augusto

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.13 MB

english, 2008

16

Density Functional Theory Study of the Binding Capability of Tris(pyrazol-1-yl)methane toward Cu(I) and Ag(I) Cations

Casarin, Maurizio, Forrer, Daniel, Garau, Federica, Pandolfo, Luciano, Pettinari, Claudio, Vittadini, Andrea

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.84 MB

english, 2008

17

Are Crystal Polymorphs Predictable? The Case of Sexithiophene

Della Valle, Raffaele Guido, Venuti, Elisabetta, Brillante, Aldo, Girlando, Alberto

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 341 KB

english, 2008

18

Helices of Boron−Nitrogen Hexagons and Decagons. A Theoretical Study

Szakacs, Csaba E., Mezey, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.13 MB

english, 2008

19

Variable Temperature Neutron Diffraction and X-Ray Charge Density Studies of Tetraacetylethane

Piccoli, Paula M. B., Koetzle, Thomas F., Schultz, Arthur J., Zhurova, Elizabeth A., Stare, Jernej, Pinkerton, A. Alan, Eckert, Juergen, Hadzi, Dusan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.20 MB

english, 2008

20

Synergistic Effect between NO 2 and SO 2 in Their Adsorption and Reaction on γ-Alumina

Ma, Qingxin, Liu, Yongchun, He, Hong

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 321 KB

english, 2008

21

Predicting Reactivities of Organic Molecules. Theoretical and Experimental Studies on the Aminolysis of Phenyl Acetates

Galabov, Boris, Ilieva, Sonia, Hadjieva, Boriana, Atanasov, Yasen, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 220 KB

english, 2008

22

Desorption of Nitric Acid From Boehmite and Gibbsite

Ross, M. W., DeVore, T. C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.51 MB

english, 2008

23

π-Systems as Simultaneous Hydride and Hydrogen Bond Acceptors

Alkorta, Ibon, Blanco, Fernando, Elguero, Jose

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 309 KB

english, 2008

24

Decomposition of Hydrofluorocarbons in a Dielectric-Packed Plasma Reactor

Mok, Y. S., Demidyuk, V., Whitehead, J. C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 138 KB

english, 2008

25

Infrared Spectroscopic Properties of Sodium Bromide Aerosols

Miñambres, Lorena, Sánchez, María N., Castaño, Fernando, Basterretxea, Francisco J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 206 KB

english, 2008

26

Does an Ethene/Benzenium Ion Complex Exist? A Discrepancy between B3LYP and MP2 Predictions

Kolboe, Stein, Svelle, Stian

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 74 KB

english, 2008

27

Analysis of the CO 2 and NH 3 Reaction in an Aqueous Solution by 2D IR COS: Formation of Bicarbonate and Carbamate

Park, HoSeok, Jung, Young Mee, You, Jong Kyun, Hong, Won Hi, Kim, Jong-Nam

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 324 KB

english, 2008

28

Computational Study on Kinetics and Mechanisms of Unimolecular Decomposition of Succinic Acid and Its Anhydride

Chen, Hsin-Tsung, Chang, Jee-Gong, Musaev, Djamaladdin G., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.37 MB

english, 2008

29

Effect of the Surface-Stimulated Mode on the Kinetics of Homogeneous Crystal Nucleation in Droplets

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 134 KB

english, 2008

30

Excited State Dynamics of meso -Tetra(sulphonatophenyl) Metalloporphyrins

Gonçalves, P. J., De Boni, L., Borissevitch, I. E., Zílio, S. C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 213 KB

english, 2008

31

Ozonolysis of Geraniol-trans, 6-Methyl-5-hepten-2-one, and 6-Hydroxy-4-methyl-4-hexenal: Kinetics and Mechanisms

Leonardo, Tadeu, da Silva, Edilson Clemente, Arbilla, Graciela

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.56 MB

english, 2008

32

Theoretical Study of Ca + −X and Y−Ca + −X Complexes Important in the Chemistry of Ionospheric Calcium (X, Y = H 2 O, CO 2 , N 2 , O 2 , and O)

Plowright, Richard J., Wright, Timothy G., Plane, John M. C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 613 KB

english, 2008

33

Theoretical Study of Oxygen Adsorption on Pure Au n +1 + and Doped MAu n + Cationic Gold Clusters for M = Ti, Fe and n = 3−7

Torres, M. Begoña, Fernández, Eva M., Balbás, Luis C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.07 MB

english, 2008

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