Volume 115; Issue 33

Journal of Physical Chemistry A

Volume 115; Issue 33

1

Entropy-Driven Thermal Isomerization of Spiropyran in Viscous Media

Shiraishi, Yasuhiro, Inoue, Takuya, Sumiya, Shigehiro, Hirai, Takayuki

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 969 KB

english, 2011

2

Quantitative Assessment of Substituent Effects on Cation−π Interactions Using Molecular Electrostatic Potential Topography

Sayyed, Fareed Bhasha, Suresh, Cherumuttathu H.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.54 MB

english, 2011

3

Picosecond Pulse Radiolysis of Direct and Indirect Radiolytic Effects in Highly Concentrated Halide Aqueous Solutions

Balcerzyk, Anna, Schmidhammer, Uli, El Omar, Abdel Karim, Jeunesse, Pierre, Larbre, Jean-Philippe, Mostafavi, Mehran

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.48 MB

english, 2011

4

Dual Intramolecular Hydrogen Bond as a Switch for Inducing Ground and Excited State Intramolecular Double Proton Transfer in Doxorubicin: An Excitation Wavelength Dependence Study

Rana, Dipak Kumar, Dhar, Sayaree, Sarkar, Arindam, Bhattacharya, Subhash Chandra

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.91 MB

english, 2011

5

Molecular Simulation Study of the Adsorption of Naphthalene and Ozone on Atmospheric Air/Ice Interfaces

Liyana-Arachchi, Thilanga P., Valsaraj, Kalliat T., Hung, Francisco R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.38 MB

english, 2011

6

Halogen Bond Involving Hypervalent Halogen: CSD Search and Theoretical Study

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.05 MB

english, 2011

7

Theoretical Study of Isomerism/Phase Dependent Charge Transport Properties in Tris(8-hydroxyquinolinato)aluminum(III)

Gao, Hongze, Zhang, Hongyu, Zhang, Houyu, Gen, Yun, Su, Zhong-Min

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.52 MB

english, 2011

8

Effects of Peripheral and Axial Substitutions on Electronic Transitions of Tin Naphthalocyanines

Jakubikova, Elena, Campbell, Ian H., Martin, Richard L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.99 MB

english, 2011

9

Electronic and Magnetic Characteristics of Polycyclic Aromatic Hydrocarbons with Factorizable Kekulé Structure Counts

Aihara, Jun-ichi, Sekine, Rika, Ishida, Toshimasa

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.25 MB

english, 2011

10

4f–5d Transitions of Tb 3+ in Cs 2 NaYF 6 : The Effect of Distortion of the Excited-State Configuration

Duan, Chang-Kui, Tanner, Peter A., Meijerink, Andries, Makhov, Vladimir

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.27 MB

english, 2011

11

Interconversion Study in 1,4-Substituted Six-Membered Cyclohexane-Type Rings. Structure and Dynamics of trans -1,4-Dibromo-1,4-dicyanocyclohexane

Bain, Alex D., Baron, Maximo, Burger, Steven K, Kowalewski, Valdemar J., Rodríguez, Marina Belén

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.23 MB

english, 2011

12

Microwave Spectrum and Conformational Composition of 2-Fluoroethylisocyanide

Samdal, Svein, Møllendal, Harald, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

13

Focal Point Analysis of the Singlet–Triplet Energy Gap of Octacene and Larger Acenes

Hajgató, Balázs, Huzak, Matija, Deleuze, Michael S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.21 MB

english, 2011

14

Which DFT Functional Performs Well in the Calculation of Methylcobalamin? Comparison of the B3LYP and BP86 Functionals and Evaluation of the Impact of Empirical Dispersion Correction

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

15

Infrared Study of the Bacterial Autoinducer N -Hexanoyl-Homoserine Lactone (C6-HSL) in the Gas-Phase, Water, and Octanol Solutions

Kim, Jiah, Kim, Seong Keun, Grégoire, Gilles, Manil, Bruno, Schermann, Jean Pierre

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.74 MB

english, 2011

16

Structural and Photochemical Properties of Organosilver Reactive Intermediates MeAg 2+ and PhAg 2+

Brunet, C., Antoine, R., Broyer, M., Dugourd, P., Kulesza, A., Petersen, J., Röhr, M. I. S., Mitrić, R., Bonačić-Koutecký, V., O’Hair, R. A. J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.87 MB

english, 2011

17

Collision Induced Complex Formation following Electron Capture of SO 2 –H 2 O Complex Interacting with Argon Atoms

Tachikawa, Hiroto

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.54 MB

english, 2011

18

Photoinduced Isomerization of the Photoactive Yellow Protein (PYP) Chromophore: Interplay of Two Torsions, a HOOP Mode and Hydrogen Bonding

Gromov, Evgeniy V., Burghardt, Irene, Köppel, Horst, Cederbaum, Lorenz S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.78 MB

english, 2011

19

Ultrafast Ring-Opening/Closing and Deactivation Channels for a Model Spiropyran–Merocyanine System

Marta, Sanchez-Lozano, Carlos Manuel, Estévez, Jose, Hermida-Ramón, Luis, Serrano-Andres

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.40 MB

english, 2011

20

Product Branching from the CH 2 CH 2 OH Radical Intermediate of the OH + Ethene Reaction

Ratliff, Britni J., Alligood, Bridget W., Butler, Laurie J., Lee, Shih-Huang, Lin, Jim Jr-Min

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.52 MB

english, 2011

21

Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study

Cheng, Lu, Xiao-Yu, Kuang, Zhi-Wen, Lu, Ai-Jie, Mao, Yan-Ming, Ma

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.38 MB

english, 2011

22

Correction to “Diffusion Monte Carlo Approaches for Evaluating Rotationally Excited states of Symmetric Top Molecules: Application to H 3 O + and D 3 O + ”

Petit, Andrew S., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 945 KB

english, 2011

23

Correction to “Direct-Dynamics VTST Study of the [1,7] Hydrogen Shift in 7-Methylocta-1,3-( Z ),5( Z )-triene. A Model System for the Hydrogen Transfer Reaction in Previtamin D 3 ”

Mousavipour, S. Hosein, Fernández-Ramos, Antonio, Meana-Pañeda, Rubén, Martínez-Nuñez, Emilio, Vázquez, Saulo A., Ríos, Miguel A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

24

Atmospheric Chemistry of 2,3-Pentanedione: Photolysis and Reaction with OH Radicals

Szabó, Emese, Djehiche, Mokhtar, Riva, Matthieu, Fittschen, Christa, Coddeville, Patrice, Sarzyński, Dariusz, Tomas, Alexandre, Dóbé, Sándor

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.03 MB

english, 2011

25

Dual Fluorescence of Ellipticine: Excited State Proton Transfer from Solvent versus Solvent Mediated Intramolecular Proton Transfer

Banerjee, Sanghamitra, Pabbathi, Ashok, Sekhar, M. Chandra, Samanta, Anunay

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.55 MB

english, 2011

26

Thermodynamic Insights on the Structure and Energetics of s -Triphenyltriazine

Lima, Carlos F. R. A. C., Costa, José C. S., Santos, Luís M. N. B. F.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.36 MB

english, 2011

27

Experimental and Theoretical Investigation of the First Overtone Spectrum of 1,3,5-Trinitrotoluene

Cabalo, Jerry B., Sausa, Rosario

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.79 MB

english, 2011

28

Gas Phase Hydrogen/Deuterium Exchange of Arginine and Arginine Dipeptides Complexed with Alkali Metals

Mertens, Laura A., Marzluff, Elaine M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.05 MB

english, 2011

29

Ultrafast Dynamical Localization of Photoexcited States in Conformationally Disordered Poly( p -phenylenevinylene)

Barford, William, Boczarow, Igor, Wharram, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.02 MB

english, 2011