Volume 115; Issue 5

Journal of Physical Chemistry A

Volume 115; Issue 5

1

S-Oxidation of Thiazolidinedione with Hydrogen Peroxide, Peroxynitrous Acid, and C4a-Hydroperoxyflavin: A Theoretical Study

Taxak, Nikhil, Parmar, Vinod, Patel, Dhilon S., Kotasthane, Anuja, Bharatam, Prasad V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.58 MB

english, 2011

2

On the Formation of Resonantly Stabilized C5H3 Radicals—A Crossed Beam and Ab Initio Study of the Reaction of Ground State Carbon Atoms with Vinylacetylene

Parker, Dorian S. N., Zhang, Fangtong, Kim, Y. Seol, Kaiser, Ralf. I., Mebel, Alexander M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.28 MB

english, 2011

3

Effect of pH on H2O2 Production in the Radiolysis of Water

Roth, Olivia, LaVerne, Jay A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1000 KB

english, 2011

4

Theoretical Prediction of Properties of Aliphatic Polynitrates

Wang, Gui-xiang, Gong, Xue-dong, Du, Hong-chen, Liu, Yan, Xiao, He-ming

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.70 MB

english, 2011

5

Approaching and Bond Breaking Energies in the C−H Activation and Their Application in Catalyst Design

Hu, Xingbang, Li, Haoran, Wu, Tao

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.72 MB

english, 2011

6

Structure and Stability of (TiO 2 ) n , (SiO 2 ) n , and Mixed Ti m Si n − m O 2 n [ n = 2−5, m = 1 to ( n − 1)] Clusters

Bandyopadhyay, Indrajit, Aikens, Christine M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.42 MB

english, 2011

7

RDX Geometries, Excited States, and Revised Energy Ordering of Conformers via MP2 and CCSD(T) Methodologies: Insights into Decomposition Mechanism

Molt, Robert W., Watson, Thomas, Lotrich, Victor F., Bartlett, Rodney J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 787 KB

english, 2011

8

One-Dimensional Exciton Diffusion in Perylene Bisimide Aggregates

Marciniak, Henning, Li, Xue-Qing, Würthner, Frank, Lochbrunner, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 884 KB

english, 2011

9

Measurements of Extinction by Aerosol Particles in the Near-Infrared Using Continuous Wave Cavity Ring-Down Spectroscopy

Mellon, Daniel, King, Simon J., Kim, Jin, Reid, Jonathan P., Orr-Ewing, Andrew J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.05 MB

english, 2011

10

Sequential Charge Separation in Two Axially Linked Phenothiazine−Aluminum(III) Porphyrin−Fullerene Triads

Poddutoori, Prashanth K., Sandanayaka, Atula S. D., Zarrabi, Niloofar, Hasobe, Taku, Ito, Osamu, van der Est, Art

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.99 MB

english, 2011

11

13 C Chemical Shifts of Propane Molecules Encaged in Structure II Clathrate Hydrate

Kida, Masato, Hori, Akira, Sakagami, Hirotoshi, Takeya, Satoshi, Kamata, Yasushi, Takahashi, Nobuo, Ebinuma, Takao, Narita, Hideo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.13 MB

english, 2011

12

Orbital Signatures as a Descriptor of Regioselectivity and Chemical Reactivity: The Role of the Frontier Orbitals on 1,3-Dipolar Cycloadditions

La Porta, Felipe A., Ramalho, Teodorico C., Santiago, Régis T., Rocha, Marcus V. J., da Cunha, Elaine F. F.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.89 MB

english, 2011

13

Structure of Co-Doped Alq 3 Thin Films Investigated by Grazing Incidence X-ray Absorption Fine Structure and Fourier Transform Infrared Spectroscopy

Lin, Liang, Pang, Zhiyong, Fang, Shaojie, Wang, Fenggong, Song, Shumei, Huang, Yuying, Wei, Xiangjun, Yu, Haisheng, Han, Shenghao

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.45 MB

english, 2011

14

Ultrafast Forward and Backward Electron Transfer Dynamics of Coumarin 337 in Hydrogen-Bonded Anilines As Studied with Femtosecond UV-Pump/IR-Probe Spectroscopy

Ghosh, Hirendra N., Verma, Sandeep, Nibbering, Erik T. J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.51 MB

english, 2011

15

Structural, Electronic, and Theoretical Description of a Series of Cobalt Clathrochelate Complexes in the Co(III), Co(II) and Co(I) Oxidation States

Dinh Nguyen, Minh Thu, Charlot, Marie-France, Aukauloo, Ally

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.93 MB

english, 2011

16

Homogeneous Ice Nucleation From Aqueous Inorganic/Organic Particles Representative of Biomass Burning: Water Activity, Freezing Temperatures, Nucleation Rates

Knopf, Daniel A., Rigg, Yannick J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.94 MB

english, 2011

17

Crystal Structure Based Design of Signal Enhancement Schemes for Solid-State NMR of Insensitive Half-Integer Quadrupolar Nuclei

O’Dell, Luke A., Ratcliffe, Christopher I.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.26 MB

english, 2011

18

Atoms and Bonds in Molecules from Radial Densities

Warburton, Peter L., Poirier, Raymond A., Nippard, Devin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 5.26 MB

english, 2011

19

Primary Photochemistry of Nitrated Aromatic Compounds: Excited-State Dynamics and NO · Dissociation from 9-Nitroanthracene

Plaza-Medina, Eddy F., Rodríguez-Córdoba, William, Morales-Cueto, Rodrigo, Peon, Jorge

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1006 KB

english, 2011

20

Capturing a Synergistic Effect of a Conical Push and an Inward Pull in Fluoro Derivatives of Li@B 10 H 14 Basket: Toward a Higher Vertical Ionization Potential and Nonlinear Optical Response

Muhammad, Shabbir, Xu, Hongliang, Su, Zhongmin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.58 MB

english, 2011

21

Dynamics of Proton Transfer and Vibrational Relaxation in Dilute Hydrofluoric Acid

Joutsuka, Tatsuya, Ando, Koji

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

22

Exploring a Reaction Mechanism for Acetato Ligand Replacement in Paddlewheel Tetrakisacetatodirhodium (II,II) Complex by Ammonia: Computational Density Functional Theory Study

Futera, Zdeněk, Koval, Tomáš, Leszczynski, Jerzy, Gu, Jiande, Mitoraj, Mariusz, Srebro, Monika, Burda, Jaroslav V.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.46 MB

english, 2011

23

Shedding Light into the Detailed Excited-State Relaxation Pathways and Reaction Mechanisms of Thionaphthol Isomers

Riyad, Yasser M., Naumov, Sergej, Hermann, Ralf, Abel, Bernd

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.39 MB

english, 2011

24

Excited-State Intramolecular Proton Transfer in Hydroxyoxime-Based Chemical Sensors

Kerkines, Ioannis S. K., Petsalakis, Ioannis D., Theodorakopoulos, Giannoula, Rebek, Julius

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.22 MB

english, 2011

25

Reply to “Comment on 'New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles'”

Kouri, Donald J., Maji, Kaushik, Markovich, Thomas, Bittner, Eric R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 620 KB

english, 2011

26

Photoionization-Induced Water Migration in the Amide Group of trans -Acetanilide-(H 2 O) 1 in the Gas Phase

Sakota, Kenji, Harada, Satoshi, Shimazaki, Yuiga, Sekiya, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.74 MB

english, 2011

27

Delocalization of Positive Charge in π-Stacked Multi-benzene Rings in Multilayered Cyclophanes

Fujitsuka, Mamoru, Tojo, Sachiko, Shibahara, Masahiko, Watanabe, Motonori, Shinmyozu, Teruo, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.22 MB

english, 2011

28

Theoretical Study of Formamide Decomposition Pathways

Nguyen, Vinh Son, Abbott, Heather L., Dawley, M. Michele, Orlando, Thomas M., Leszczynski, Jerzy, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.12 MB

english, 2011

29

Spectral Signatures of Four-Coordinated Sites in Water Clusters: Infrared Spectroscopy of Phenol−(H 2 O) n (∼20 ≤ n ≤ ∼50)

Hamashima, Toru, Mizuse, Kenta, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.08 MB

english, 2011

30

Comment on “New Generalization of Supersymmetric Quantum Mechanics to Arbitrary Dimensionality or Number of Distinguishable Particles”

Mandelshtam, Vladimir A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 642 KB

english, 2011

31

Measurement of the Fourth O−H Overtone Absorption Cross Section in Acetic Acid Using Cavity Ring-Down Spectroscopy

Begashaw, Israel, Fiddler, Marc N., Bililign, Solomon, Brown, Steven S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.32 MB

english, 2011

32

Initial Dynamics of The Norrish Type I Reaction in Acetone: Probing Wave Packet Motion

Brogaard, Rasmus Y., Sølling, Theis I., Møller, Klaus B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.48 MB

english, 2011

33

Understanding the Complex Dissociation Dynamics of Energy Selected Dichloroethylene Ions: Neutral Isomerization Energies and Heats of Formation by Imaging Photoelectron−Photoion Coincidence

Bodi, Andras, Stevens, William R., Baer, Tomas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.16 MB

english, 2011

34

Combined Experimental and Computational Study of Intramolecular Charge Transfer In p - N , N -Dimethylamino- p ′-cyano-diphenylacetylene

Fujiwara, Takashige, Zgierski, Marek Z., Lim, Edward C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.43 MB

english, 2011

35

Location of Si Vacancies and [Ti(OSi) 4 ] and [Ti(OSi) 3 OH] Sites in the MFI Framework: A Large Cluster and Full Ab Initio Study

Yuan, Shuping, Si, Hongzong, Fu, Aiping, Chu, Tianshu, Tian, Fenghui, Duan, Yun-Bo, Wang, Jianguo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.50 MB

english, 2011

36

Ce and La Single- and Double-Substitutional Defects in Yttrium Aluminum Garnet: First-Principles Study

Muñoz-García, Ana Belén, Seijo, Luis

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.95 MB

english, 2011

37

Role of Hydrogen Bonding in the Photophysical Properties of Isomeric Tetrapyridylporphyrins in Aprotic Solvent

Hemant Kumar, Pippara, Prashanthi, Suthari, Bangal, Prakriti Ranjan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.67 MB

english, 2011

38

Hydration Structure in Dilute Hydrofluoric Acid

Joutsuka, Tatsuya, Ando, Koji

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.18 MB

english, 2011

39

Effects of Olefin Group and Its Position on the Kinetics for Intramolecular H-Shift and HO 2 Elimination of Alkenyl Peroxy Radicals

Zhang, Feng, Dibble, Theodore S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.72 MB

english, 2011

40

Nuclear Magnetic Resonance Parameters for Methane Molecule Trapped in Clathrate Hydrates

Siuda, Paweł, Sadlej, Joanna

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.62 MB

english, 2011

41

High-Level ab Initio Predictions for the Ionization Energies and Heats of Formation of Five-Membered-Ring Molecules: Thiophene, Furan, Pyrrole, 1,3-Cyclopentadiene, and Borole, C 4 H 4 X/C 4 H 4 X + (X = S, O, NH, CH 2 , and BH)

Lo, Po-Kam, Lau, Kai-Chung

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

42

Low- n Rydberg Transitions of Liquid Ketones Studied by Attenuated Total Reflection Far-Ultraviolet Spectroscopy

Morisawa, Yusuke, Ikehata, Akifumi, Higashi, Noboru, Ozaki, Yukihiro

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.59 MB

english, 2011

43

Rotational Spectrum of 1,1,1-Trifluoro-2-butanone Using Chirped-Pulse Fourier Transform Microwave Spectroscopy

Evangelisti, Luca, Sedo, Galen, van Wijngaarden, Jennifer

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.63 MB

english, 2011

44

Unimolecular Decomposition of Ethyl Hydroperoxide: Ab Initio/Rice−Ramsperger−Kassel−Marcus Theoretical Prediction of Rate Constants

Chen, Dongna, Jin, Hanfeng, Wang, Zhandong, Zhang, Lidong, Qi, Fei

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.52 MB

english, 2011

45

Electron Affinity of Al 13 : A Correlated Electronic Structure Study

Smith, Quentin A., Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.15 MB

english, 2011

46

Ab Initio Study of the F + CH 3 NHNH 2 Reaction Mechanism

Ding, Nana, Luo, Qiong, Li, Qian Shu

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.87 MB

english, 2011

47

Temperature Behavior of the AlH 3 Polymorph by in Situ Investigation Using High Resolution Raman Scattering

Giannasi, A., Colognesi, D., Fichtner, M., Röhm, E., Ulivi, L., Ziparo, C., Zoppi, M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.42 MB

english, 2011

48

Kinetics and Solvent-Dependent Thermodynamics of Water Capture by a Fullerene-Based Hydrophobic Nanocavity

Frunzi, Michael, Baldwin, Anne M., Shibata, Nobuyuki, Iwamatsu, Sho-Ichi, Lawler, Ronald G., Turro, Nicholas J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.18 MB

english, 2011

49

Equilibrium Geometries, Stabilities, and Electronic Properties of the Bimetallic M 2 -doped Au n (M = Ag, Cu; n = 1−10) Clusters: Comparison with Pure Gold Clusters

Zhao, Ya-Ru, Kuang, Xiao-Yu, Zheng, Bao-Bing, Li, Yan-Fang, Wang, Su-Juan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.81 MB

english, 2011

50

Reaction-Induced Magnetic Transition in Mn 2 Dimers

Wu, Miao Miao, Wang, Qian, Sun, Qiang, Jena, Puru

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.25 MB

english, 2011

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