Volume 112; Issue 28

Journal of Physical Chemistry A

Volume 112; Issue 28

1

Intermolecular Potential Calculations for Polynuclear Aromatic Hydrocarbon Clusters

Herdman, Jennifer D., Miller, J. Houston

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 298 KB

english, 2008

2

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

Güell, Mireia, Luis, Josep M., Solà, Miquel, Swart, Marcel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 216 KB

english, 2008

3

Environmental Photochemistry of Nitro-PAHs: Direct Observation of Ultrafast Intersystem Crossing in 1-Nitropyrene

Crespo-Hernández, Carlos E., Burdzinski, Gotard, Arce, Rafael

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.08 MB

english, 2008

4

Multiscale Approach to Explore the Potential Energy Surface of Water Clusters (H 2 O) n n ≤ 8

Nguyen, Quoc Chinh, Ong, Yew Soon, Soh, Harold, Kuo, Jer-Lai

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 300 KB

english, 2008

5

Time-Dependent Density Functional Theory Study on Electronically Excited States of Coumarin 102 Chromophore in Aniline Solvent: Reconsideration of the Electronic Excited-State Hydrogen-Bonding Dynamics

Liu, Yufang, Ding, Junxia, Shi, Deheng, Sun, Jinfeng

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 182 KB

english, 2008

6

Ab Initio EOM-CCSD Spin−Spin Coupling Constants for Hydrogen-Bonded Formamide Complexes: Bridging Complexes with NH 3 , (NH 3 ) 2 , H 2 O, (H 2 O) 2 , FH, and (FH) 2

Del Bene, Janet E., Alkorta, Ibon, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 292 KB

english, 2008

7

Structural and Optical Properties of Passivated Silicon Nanoclusters with Different Shapes: A Theoretical Investigation

Wang, Bo-Cheng, Chou, Yu-Ma, Deng, Jin-Pei, Dung, Yu-Tsai

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.27 MB

english, 2008

8

Nonlinear Phenomena in Light-Mediated Bromate−Hydroquinone−Benzoquinone Reactions

Li, Nan, Wang, Jichang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 90 KB

english, 2008

9

Frequency-Domain Time-Resolved Four Wave Mixing Spectroscopy of Vibrational Coherence Transfer with Single-Color Excitation

Pakoulev, Andrei V., Rickard, Mark A., Mathew, Nathan A., Kornau, Kathryn M., Wright, John C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.51 MB

english, 2008

10

Infrared Spectra of HCC-MH and M−η 2 -(C 2 H 2 ) from Reactions of Laser-Ablated Group- 4 Transition-Metal Atoms with Acetylene

Cho, Han-Gook, Kushto, Gary P., Andrews, Lester, Bauschlicher, Charles W.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 609 KB

english, 2008

11

Measurement of the Transition Dipole Moment of the First Hot Band of the ν 2 Mode of the Methyl Radical by Diode Laser Spectroscopy

Stancu, Gabi D., Röpcke, Jürgen, Davies, Paul B.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 99 KB

english, 2008

12

The Direct DIVAM Experiment: A Spin Dynamics Analysis

Hazendonk, Paul, Wormald, Philip, Montina, Tony

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 970 KB

english, 2008

13

Photoinduced Dissociation of Water and Transport of Hydrogen between Silver Clusters

Zhang, Yu, Whitten, Jerry L.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 488 KB

english, 2008

14

Infrared Spectroscopic and Density Functional Theory Studies on the Reactions of Yttrium and Lanthanum Atoms with Nitrous Oxide in Excess Argon

Jiang, Ling, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 207 KB

english, 2008

15

Calculation of the O−H Stretching Vibrational Overtone Spectrum of the Water Dimer

Salmi, Teemu, Hänninen, Vesa, Garden, Anna L., Kjaergaard, Henrik G., Tennyson, Jonathan, Halonen, Lauri

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 146 KB

english, 2008

16

The Double-Channel Contact Recombination and Separation of Geminate Radical Ion Pairs in a Coulomb Well

Ivanov, Anatoly I., Burshtein, Anatoly I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 116 KB

english, 2008

17

A Pulse Radiolysis Investigation of the Reactions of Tributyl Phosphate with the Radical Products of Aqueous Nitric Acid Irradiation

Mincher, Bruce J., Mezyk, Stephen P., Martin, Leigh R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 112 KB

english, 2008

18

DFT Research on the Dehydroxylation Reaction of Pyrophyllite 2. Characterization of Reactants, Intermediates, And Transition States along the Reaction Path

Molina-Montes, Esther, Donadio, Davide, Hernández-Laguna, Alfonso, Sainz-Díaz, C. Ignacio

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

19

Theoretical Study of the Nitroalkane Thermolysis. 1. Computation of the Formation Enthalpy of the Nitroalkanes, Their Isomers and Radical Products

Kiselev, Vitaly G., Gritsan, Nina P.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 22 KB

english, 2008

20

Thermal Decomposition of Trimethylgallium Ga(CH 3 ) 3 : A Shock-Tube Study and First-Principles Calculations

Fikri, Mustapha, Makeich, Alexander, Rollmann, Georg, Schulz, Christof, Entel, Peter

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 265 KB

english, 2008

21

Theoretical Studies of the Reaction of Hydroxyl Radical with Methyl Acetate

Yang, Lei, Liu, Jing-yao, Li, Ze-sheng

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 228 KB

english, 2008

22

Computational Study on the Characteristics of the Interaction in Naphthalene···(H 2 X) n =1,2 (X = O, S) Clusters

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús, Peña-Gallego, Ángeles

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 931 KB

english, 2008

23

Infrared Spectroscopy of Cr + (H 2 O) and Cr 2+ (H 2 O): The Role of Charge in Cation Hydration

Carnegie, P. D., Bandyopadhyay, B., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 145 KB

english, 2008

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