Volume 113; Issue 40

Journal of Physical Chemistry A

Volume 113; Issue 40

1

Matrix-Isolation and Ab Initio Study of the HKrCl···HCl Complex

Corani, Alice, Domanskaya, Alexandra, Khriachtchev, Leonid, Räsänen, Markku, Lignell, Antti

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 563 KB

english, 2009

2

Experimental and Theoretical Study of Excited-State Structure and Relaxation Processes of Betaine-30 and of Pyridinium Model Compounds

Kharlanov, V., Rettig, W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.82 MB

english, 2009

3

Carbon Cluster Formation during Thermal Decomposition of Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine and 1,3,5-Triamino-2,4,6-trinitrobenzene High Explosives from ReaxFF Reactive Molecular Dynamics Simulations

Zhang, Luzheng, Zybin, Sergey V., van Duin, Adri C. T., Dasgupta, Siddharth, Goddard, William A., Kober, Edward M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 13.79 MB

english, 2009

4

An ab Initio/Rice−Ramsperger−Kassel−Marcus Study of the Reactions of Propenols with OH. Mechanism and Kinetics of H Abstraction Channels

Zhou, Chong-Wen, Mebel, Alexander M., Li, Xiang-Yuan

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.47 MB

english, 2009

5

Quantum Mechanical and NMR Studies of Ring Puckering and cis / trans -Rotameric Interconversion in Prolines and Hydroxyprolines

Aliev, Abil E., Bhandal, Simrath, Courtier-Murias, Denis

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1016 KB

english, 2009

6

Solvent Dependence of n−π* Absorption in Acetone

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.14 MB

english, 2009

7

Dirichlet Boundary Conditions and Effect of Confinement on Chemical Reactivity

Sarkar, U., Giri, S., Chattaraj, P. K.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.06 MB

english, 2009

8

Determination of Molecular Structure of Bisphenylene Homologues of BINOL-Based Phosphoramidites by Chiroptical Methods

Julínek, Ondřej, Setnička, Vladimír, Miklášová, Natalia, Putala, Martin, Ruud, Kenneth, Urbanová, Marie

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.57 MB

english, 2009

9

Ab Initio and DFT Study of the Conformational Energy Hypersurface of Cyclic Gly-Gly-Gly

Tosso, Rodrigo D., Zamora, Miguel A., Suvire, Fernando D., Enriz, Ricardo D.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.22 MB

english, 2009

10

Mutual Influence of Cyclopentadienyl and Carbonyl Ligands in Cymantrene: QTAIM Study

Borissova, Alexandra O., Antipin, Mikhail Yu., Lyssenko, Konstantin A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 865 KB

english, 2009

11

Collision-Energy-Resolved Penning Ionization Electron Spectroscopy of Glycine with He(2 3 S) Metastable Atoms: Conformational Isomers in Collisional Ionization

Yamakita, Yoshihiro, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 786 KB

english, 2009

12

Theoretical Assessment of Norfloxacin Redox and Photochemistry

Musa, Klefah A. K., Eriksson, Leif A.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.68 MB

english, 2009

13

MCD of Non-Aromatic Cyclic π-Electron Systems. 3. The Perimeter Model for Low-Symmetry “Unaromatic” and “Ambiaromatic” Molecules Derived from 4 N -Electron [ n ]Annulenes

Fleischhauer, Jörg, Höweler, Udo, Michl, Josef

Journal:

Journal of Physical Chemistry A

Year:

2009

File:

PDF, 25 KB

2009

14

Interpreting the Physical Background of Empirical Solvent Polarity via Photodetachment Spectroscopy of Microsolvated Aromatic Ketyl Anions

Maeyama, Toshihiko, Yoshida, Keiji, Yagi, Izumi, Fujii, Asuka, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.37 MB

english, 2009

15

State-to-State Quantum Reactive Scattering Calculations and Rate Constant for Nitrogen Atoms in Collision with NO Radicals at Low Temperatures

Jorfi, M., Honvault, P.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 463 KB

english, 2009

16

Triplet-State Acid−Base Reactions of 1-Methyl-7-oxyquinolinium in Water

Park, Sun-Young, Kwon, Oh-Hoon, Lee, Young-Shin, Jang, Du-Jeon

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 757 KB

english, 2009

17

Theoretical Study of Isomerization Mechanisms in Fluorinated Fullerene Derivatives

Avdoshenko, Stas M., Ioffe, Ilya N., Sidorov, Lev N.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 4.34 MB

english, 2009

18

Synergy Effects of Electric and Magnetic Fields on Locally Excited-State Fluorescence of Photoinduced Electron Transfer Systems in a Polymer Film

Awasthi, Kamlesh, Iimori, Toshifumi, Ohta, Nobuhiro

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 914 KB

english, 2009

19

Heat of Formation of the Allyl Ion by TPEPICO Spectroscopy

Shuman, Nicholas S., Stevens, William R., Lower, Katherine, Baer, Tomas

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.69 MB

english, 2009

20

Structure of the Photochemical Reaction Path Populated via Promotion of CF 2 I 2 into Its First Excited State

El-Khoury, Patrick Z., Tarnovsky, Alexander N., Schapiro, Igor, Ryazantsev, Mikhail N., Olivucci, Massimo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.95 MB

english, 2009

21

Density Functional Study of the High-Temperature Oxidation of o- , m- and p- Xylyl Radicals

Murakami, Yoshinori, Oguchi, Tatsuo, Hashimoto, Kohtaro, Nosaka, Yoshio

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 3.82 MB

english, 2009

22

Influence of Fluorine Atoms and Aromatic Rings on the Acidity of Ethanol

Ramírez, Ramsés E., García-Martínez, Cirilo, Méndez, Francisco

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 114 KB

english, 2009

23

Experimental and Theoretical Study of the Structures and Enthalpies of Formation of the Synthetic Reagents 1,3-Thiazolidine-2-thione and 1,3-Oxazolidine-2-thione

Roux, María Victoria, Temprado, Manuel, Jiménez, Pilar, Foces-Foces, Concepción, Notario, Rafael, Parameswar, Archana R., Demchenko, Alexei V., Chickos, James S., Deakyne, Carol A., Ludden, Alicia

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 620 KB

english, 2009

24

Structure, Stability, and Thermochemistry of the Fullerene Derivatives C 64 X 6 (X = H, F, Cl)

Xu, Lei, Shao, Xueguang, Cai, Wensheng

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.30 MB

english, 2009

25

π-Delocalization in Oligoalkynes Induced by Push−Pull Substituents and 1,3-Conjugation: A Combined 13 C NMR and Computational Study †

Kleinpeter, Erich, Koch, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.48 MB

english, 2009

26

Computational Study of Cesium Cation Interactions with Neutral and Anionic Compounds Related to Soil Organic Matter

Burk, Peeter, Tammiku-Taul, Jaana, Tamp, Sven, Sikk, Lauri, Sillar, Kaido, Mayeux, Charly, Gal, Jean-François, Maria, Pierre-Charles

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.32 MB

english, 2009

27

Photophysical Properties of an Alkyne-Bridged Bis(zinc porphyrin)−Perylene Bis(dicarboximide) Derivative

Odom, Susan A., Kelley, Richard F., Ohira, Shino, Ensley, Trenton R., Huang, Chun, Padilha, Lazaro A., Webster, Scott, Coropceanu, Veaceslav, Barlow, Stephen, Hagan, David J., Van Stryland, Eric W., B

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.76 MB

english, 2009

28

Correlation between the Atomic Alignment and the Alignment of XeX* (B, C) Rotation in the Reactions of Oriented Xe ( 3 P 2 , M J = 2) + Halogen (X)-Containing Molecules

Ohoyama, H., Yasuda, K., Kasai, T.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 774 KB

english, 2009

29

Reaction Rate Coefficients of OH Radicals and Cl Atoms with Ethyl Propanoate, n -Propyl Propanoate, Methyl 2-Methylpropanoate, and Ethyl n -Butanoate

Cometto, Pablo M., Daële, Véronique, Idir, Mahmoud, Lane, Silvia I., Mellouki, Abdelwahid

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 320 KB

english, 2009

30

Primary Kinetic Isotope Effects on Hydride Transfer from Heterocyclic Compounds to NAD + Analogues

Kil, Hyun Joo, Lee, In-Sook Han

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 318 KB

english, 2009

31

Classical Collision Spectrum of O + CO

Braunstein, M., Duff, J. W.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.67 MB

english, 2009

32

Computational Study of the Self-Initiation Mechanism in Thermal Polymerization of Methyl Acrylate

Srinivasan, Sriraj, Lee, Myung Won, Grady, Michael C., Soroush, Masoud, Rappe, Andrew M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.35 MB

english, 2009

33

Effects of Core Distances, Solvent, Ligand, and Level of Theory on the TDDFT Optical Absorption Spectrum of the Thiolate-Protected Au 25 Nanoparticle

Aikens, Christine M.

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.24 MB

english, 2009

34

Photoemission and Photoabsorption Spectroscopy of Glycyl-Glycine in the Gas Phase

Feyer, Vitaliy, Plekan, Oksana, Richter, Robert, Coreno, Marcello, Prince, Kevin C., Carravetta, Vincenzo

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 1.65 MB

english, 2009

35

Molecular Rotational Excitation by Strong Femtosecond Laser Pulses

Wu, Chengyin, Zeng, Guiping, Jiang, Hongyan, Gao, Yunan, Xu, Nan, Gong, Qihuang

Journal:

Journal of Physical Chemistry A

Year:

2009

Language:

english

File:

PDF, 2.33 MB

english, 2009