Volume 112; Issue 13

Journal of Physical Chemistry A

Volume 112; Issue 13

1

Theoretical Studies of Carbocations in Ion Pairs. 8.1 Search for Anchimeric Assistance in the Ionization of 2-Butyl Cation Precursors

Fǎrcaşiu, Dan, Leu, Rodica

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 189 KB

english, 2008

2

On the Origin of the Color in the Solid State. Crystal Structure and Optical and Magnetic Properties of 4-Cyanopyridinium Hydrogensquarate Monohydrate

Koleva, Bojidarka B., Kolev, Tsonko, Seidel, Rüdiger W., Mayer-Figge, Heike, Spiteller, Michael, Sheldrick, William S.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 458 KB

english, 2008

3

Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(η 5 -C 5 H 4 CH 3 ) 2 and Fe[(η 5 -(C 5 H 5 )(η 5 -C 5 H 4 CHO)]

Lousada, Cláudio M., Pinto, Susana S., Canongia Lopes, José N., Minas da Piedade, M. Fátima, Diogo, Hermínio P., Minas da Piedade, Manuel E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 307 KB

english, 2008

4

Influence of the Central Metal Ion on Nonlinear Optical and Two-Photon Absorption Properties of Push−Pull Transition Metal Porphyrins

Ray, Paresh C., Bonifassi, P., Leszczynski, J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 396 KB

english, 2008

5

Three-Dimensional Through-Space/Through-Bond Delocalization in Cyclophane Systems: A Molecule-in-Molecule Approach

Lin, Hsin-Chieh, Jin, Bih-Yaw

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 322 KB

english, 2008

6

Molecular Content and Structure of Aqueous Organic Nanodroplets from the Vapor−Liquid Nucleation Study of the Water/ n -Nonane/1-Alcohol Series

Nellas, Ricky B., Keasler, Samuel J., Chen, Bin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 564 KB

english, 2008

7

A Kinetic and Mechanistic Study of the Amino Acid Catalyzed Aldol Condensation of Acetaldehyde in Aqueous and Salt Solutions

Nozière, Barbara, Córdova, Armando

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 361 KB

english, 2008

8

Heterolytic Bond Dissociation in Water: Why Is It So Easy for C 4 H 9 Cl But Not for C 3 H 9 SiCl?

Su, Peifeng, Song, Lingchun, Wu, Wei, Shaik, Sason, Hiberty, Philippe C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 130 KB

english, 2008

9

Ultrafast Intramolecular Charge Transfer with Strongly Twisted Aminobenzonitriles: 4-(Di- tert -butylamino)benzonitrile and 3-(Di- tert -butylamino)benzonitrile

Druzhinin, Sergey I., Dubbaka, Srinivas Reddy, Knochel, Paul, Kovalenko, Sergey A., Mayer, Peter, Senyushkina, Tamara, Zachariasse, Klaas A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 594 KB

english, 2008

10

2,3-Diphenylbutadiene and Donor−Acceptor Functionalized Derivatives: Exploring the Competition between Conjugation Paths in Branched π-Systems

Limacher, Peter A., Lüthi, Hans Peter

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 302 KB

english, 2008

11

Molecular Structure and Conformations of para -Methylbenzene Sulfonamide and ortho -Methylbenzene Sulfonamide: Gas Electron Diffraction and Quantum Chemical Calculations Study

Petrov, Vjacheslav M., Girichev, Georgiy V., Oberhammer, Heinz, Petrova, Valentina N., Giricheva, Nina I., Bardina, Anna V., Ivanov, Sergey N.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 240 KB

english, 2008

12

Ab Initio Modeling of the Electronic Circular Dichroism Induced in Porphyrin Chromophores

Šebek, Jiří, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 399 KB

english, 2008

13

Structure and Energetics of Ammonia Clusters (NH 3 ) n ( n = 3−20) Investigated Using a Rigid−Polarizable Model Derived from ab Initio Calculations

Janeiro-Barral, Paula E., Mella, Massimo, Curotto, E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 528 KB

english, 2008

14

Nature of Hydrogen Interaction and Saturation on Small Titanium Clusters

Tarakeshwar, P., Kumar, T. J. Dhilip, Balakrishnan, N.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 518 KB

english, 2008

15

Two-State Model Based on Electron-Transfer Reactivity Changes to Quantify the Noncovalent Interaction between Co(NH 3 ) 5 Cl 2+ and 18-Crown-6 Ether: The Effect of Second-Sphere Coordination on Electron-Transfer Processes

Borreguero, M., Prado-Gotor, R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 86 KB

english, 2008

16

Electronic State Spectroscopy of c-C 5 F 8 Explored by Photoabsorption, Electron Impact, Photoelectron Spectroscopies and Ab Initio Calculations

Limão-Vieira, P., Duflot, D., Giuliani, A., Vasekova, E., Lourenço, J. M. C., Santos, P. M., Hoffmann, S. V., Mason, N. J., Delwiche, J., Hubin-Franskin, M.-J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 267 KB

english, 2008

17

Instability of the Al 42- “All-Metal Aromatic” Ion and Its Implications

Lambrecht, Daniel S., Fleig, Timo, Sommerfeld, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 173 KB

english, 2008

18

Aqueous Photochemistry of Methyl-Benzoquinone

Gan, Daqing, Jia, Min, Vaughan, Pamela P., Falvey, Daniel E., Blough, Neil V.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 561 KB

english, 2008

19

Molecular Dynamics Study of the Thermal Behavior of Nanometer-Sized Au Hollow Cubes

Delogu, Francesco

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 305 KB

english, 2008

20

Temperature Dependence of the Heterogeneous Reaction of Carbonyl Sulfide on Magnesium Oxide

Liu, Yongchun, He, Hong, Ma, Qingxin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 142 KB

english, 2008

21

π and σ-Phenylethynyl Radicals and Their Isomers o- , m- , and p- Ethynylphenyl: Structures, Energetics, and Electron Affinities

Sreeruttun, Raj K., Ramasami, Ponnadurai, Wannere, Chaitanya S., Simmonett, Andrew C., Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 456 KB

english, 2008

22

Structural Evolution: Mechanism of Olefin Insertion in Hydroformylation Reaction

Salinas-Olvera, Juan P., Gómez, Rosa M., Cortés-Guzmán, Fernando

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 309 KB

english, 2008

23

Effect of the Excitation Energy on the (HI) 2 Nonadiabatic Photodissociation Dynamics

López-López, S., Prosmiti, R., García-Vela, A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 460 KB

english, 2008

24

Activation Processes with Memory

Zhukov, Alexander V., Kim, Sang Wook, George, Thomas F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 143 KB

english, 2008

25

Experimental and Computational Investigation of Gas-Phase Reaction of Chlorine with n -Propanol: Observation of Chloropropanol Conformational Isomerization at Room Temperature

Yamanaka, T., Kawasaki, M., Hurley, M. D., Wallington, T. J., Xiao, L., Schneider, W. F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 297 KB

english, 2008

26

Microsolvation of Hydrogen Sulfide: Exploration of H 2 S·(H 2 O) n and SH - ·H 3 O + ·(H 2 O) n -1 ( n = 5−7) Cluster Structures on Ab Initio Potential Energy Surfaces by the Scaled Hypersphere Search Method

Maeda, Satoshi, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 901 KB

english, 2008

27

An Approach to Hydration of Model Silica Materials by Exploring Their Multiple Minima Hypersurfaces. The Role of Entropy of Association

Montero-Cabrera, Luis A., Pérez-Badell, Y., Mora-Fonz, M. J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 243 KB

english, 2008

28

Identification of Active Sites of Biomolecules. 1. Methyl-α-mannopyranoside and Fe III

Coskuner, Orkid, Bergeron, Denis E., Rincon, Luis, Hudgens, Jeffrey W., Gonzalez, Carlos A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 157 KB

english, 2008

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