Volume 112; Issue 51

Journal of Physical Chemistry A

Volume 112; Issue 51

1

Graphene Terahertz Generators for Molecular Circuits and Sensors

Rangel, Norma L., Seminario, Jorge M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.41 MB

english, 2008

2

Why Does trans -Azobenzene Have a Smaller Isomerization Yield for ππ* Excitation Than for nπ* Excitation?

Yuan, Shuai, Dou, Yusheng, Wu, Weifeng, Hu, Yun, Zhao, Jianshe

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.58 MB

english, 2008

3

Nearsightedness of Electronic Matter As Seen by a Physicist and a Chemist

Bader, Richard F. W.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 324 KB

english, 2008

4

DFT Study on the Selectivity of Complexation of Metal Cations with a Dioxadithia Crown Ether Ligand

Korchowiec, Jacek, Korchowiec, Beata, Priebe, Waldemar, Rogalska, Ewa

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1009 KB

english, 2008

5

Atoms-in-Molecules Dual Parameter Analysis of Weak to Strong Interactions: Behaviors of Electronic Energy Densities versus Laplacian of Electron Densities at Bond Critical Points

Nakanishi, Waro, Hayashi, Satoko, Narahara, Kenji

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 949 KB

english, 2008

6

Absorption Spectrum of OH Radical in Water

Chipman, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 440 KB

english, 2008

7

Al n Bi Clusters: Transitions Between Aromatic and Jellium Stability

Jones, Charles E., Clayborne, Peneé A., Reveles, J. Ulises, Melko, Joshua J., Gupta, Ujjwal, Khanna, Shiv N., Castleman, A. W.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.86 MB

english, 2008

8

Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings

Taubert, Stefan, Sundholm, Dage, Jusélius, Jonas, Klopper, Wim, Fliegl, Heike

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.06 MB

english, 2008

9

Enhanced Enthalpies of Formation from Density Functional Theory through Molecular Reference States

Brothers, Edward N., Scuseria, Gustavo E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 95 KB

english, 2008

10

Kinetic Modeling of Methyl Butanoate in Shock Tube

Huynh, Lam K., Lin, Kuang C., Violi, Angela

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.73 MB

english, 2008

11

The Kinetics of Tetramethylethene Ozonolysis: Decomposition of the Primary Ozonide and Subsequent Product Formation in the Condensed Phase

Epstein, Scott A., Donahue, Neil M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.33 MB

english, 2008

12

Atomic Properties of Element 113 and Its Adsorption on Inert Surfaces from ab Initio Dirac−Coulomb Calculations

Pershina, V., Borschevsky, A., Eliav, E., Kaldor, U.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 119 KB

english, 2008

13

Proton Effects on Diazafluorene Derivatives with Sulfur-Rich Substituents, a Structural, Spectroscopic and Theoretical Study

Yu, Lei, Zhu, Qin-Yu, Zhang, Yong, Lei, Zhi-Xin, Niu, Gai-Yan, Dai, Jie

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.78 MB

english, 2008

14

Spectroscopy, Metastability, and Single and Double Ionization of AlCl

Brites, V., Hammoutène, D., Hochlaf, M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 176 KB

english, 2008

15

First-Principles Prediction of Rate Coefficients for Free-Radical Cyclization Reactions at Selenium

Lobachevsky, Sofia, Schiesser, Carl H., Lin, Ching Yeh, Coote, Michelle L.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 560 KB

english, 2008

16

New Insights into the Use of (TD-)DFT for Geometries and Electronic Structures of Constrained π-Stacked Systems: [ n . n ]Paracyclophanes

Kamya, Petrina R. N., Muchall, Heidi M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 357 KB

english, 2008

17

Electric Dipole (Hyper)polarizabilities of Selected X 2 Y 2 and X 3 Y 3 (X = Al, Ga, In and Y = P, As): III−V Semiconductor Clusters. An ab Initio Comparative Study

Karamanis, Panaghiotis, Pouchan, Claude, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.37 MB

english, 2008

18

Kinetics of the Gas-Phase Reactions of OH and NO 3 Radicals and O 3 with 1,4-Thioxane and 1,4-Dithiane

Aschmann, Sara M., Long, William D., Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 156 KB

english, 2008

19

A Combined High-Resolution X-ray Powder Diffraction, Computational, and XPS Study of the Local Structure of Extra-Framework Copper Ions in Over-Exchanged Cu-MCM22 Zeolite

Milanesio, Marco, Croce, Gianluca, Viterbo, Davide, Pastore, Heloise O., dos Santos Mascarenhas, Artur J., de Oliveira Munsignatti, Erica C., Meda, Laura

Journal:

Journal of Physical Chemistry A

Year:

2008

File:

PDF, 18 KB

2008

20

Vibronic Effects in the 1 1 B u (1 1 B 2 ) Excited Singlet States of Oligothiophenes. Fluorescence Study of the 1 1 A g (1 1 A 1 ) ← 1 1 B u (1 1 B 2 ) Transition in Terms of DFT, TDDFT, and CASSCF Methods

Andrzejak, Marcin, Pawlikowski, Marek T.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 776 KB

english, 2008

21

Determination of the Rate Constant for the NH 2 (X 2 B 1 ) + NH 2 (X 2 B 1 ) Reaction at Low Pressure and 293 K

Bahng, Mi-Kyung, Macdonald, R. Glen

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 257 KB

english, 2008

22

Coherent Anti-Stokes Raman Scattering Microscopy of Samples Probed with Gaussian Volumes

Marrocco, Michele

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 449 KB

english, 2008

23

1 1 B u (S 2 ) and 2 1 A g (S 1 ) Fluorescence and the 2 1 A g State of α,ω-Dithienylbutadiene and α,ω-Dithienylethylene

Itoh, Takao, Yamaji, Minoru

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 154 KB

english, 2008

24

Slow Electron Velocity-Map Imaging of Negative Ions: Applications to Spectroscopy and Dynamics †

Neumark, Daniel M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.68 MB

english, 2008

25

Complex Formation between Anisole and Boron Trifluoride: Structural and Binding Properties

Lin, Tao, Zhang, Weijiang, Wang, Lichang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.17 MB

english, 2008

26

Application of the Moving Boundary Truncation Method to Reactive Scattering: H + H 2 , O + H 2 , O + HD

Pettey, Lucas R., Wyatt, Robert E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.79 MB

english, 2008

27

Stoichiometric Network Analysis and Associated Dimensionless Kinetic Equations. Application to a Model of the Bray−Liebhafsky Reaction

Schmitz, Guy, Kolar-Anić, Ljiljana Z., Anić, Slobodan R., Čupić, Željko D.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 118 KB

english, 2008

28

310 nm Irradiation of Atmospherically Relevant Concentrated Aqueous Nitrate Solutions: Nitrite Production and Quantum Yields

Roca, Maryuri, Zahardis, James, Bone, Jason, El-Maazawi, Mohamed, Grassian, Vicki H.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 459 KB

english, 2008

29

Accelerated and Efficient Photochemistry from Higher Excited Electronic States in Fulgide Molecules

Cordes, Thorben, Malkmus, Stephan, DiGirolamo, Jessica A., Lees, Watson J., Nenov, Artur, Vivie-Riedle, Regina de, Braun, Markus, Zinth, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.24 MB

english, 2008

30

Excited State Characteristics of 6-Azauracil in Acetonitrile: Drastically Different Relaxation Mechanism from Uracil

Kobayashi, Takashi, Harada, Yosuke, Suzuki, Tadashi, Ichimura, Teijiro

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 579 KB

english, 2008

31

Enol Formation and Ring-Opening in OH-Initiated Oxidation of Cycloalkenes

Meloni, Giovanni, Selby, Talitha M., Osborn, David L., Taatjes, Craig A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 192 KB

english, 2008

32

Vibrational Signature of the Conformers in Tyramine Studied by IR Dip and Dispersed Fluorescence Spectroscopies

Makara, Koji, Misawa, Kentaro, Miyazaki, Mitsuhiko, Mitsuda, Haruhiko, Ishiuchi, Shun-ichi, Fujii, Masaaki

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 636 KB

english, 2008

33

EDOT-Type Materials: Planar but Not Rigid

Milián Medina, Begoña, Wasserberg, Dorothee, Meskers, Stefan C. J., Mena-Osteritz, Elena, Bäuerle, Peter, Gierschner, Johannes

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 377 KB

english, 2008

34

SoluteâSolvent Interactions Determine the Effect of External Electric Field on the Intensity of Molecular Absorption Spectra

Prezhdo, Oleg V., Boszczyk, Wojciech, Zubkova, Valentyna V., Prezhdo, Victor V.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 87 KB

english, 2008

35

Spectroscopic Evidence of Jet-Cooled o -Chloro-α-Methylbenzyl Radical in Corona Excitation

Ahn, Hyeon Geun, Lee, Gi Woo, Lee, Sang Kuk

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 76 KB

english, 2008

36

Bond Dissociation Enthalpies of Large Aromatic Carbon-Centered Radicals

Hemelsoet, Karen, Speybroeck, Veronique Van, Waroquier, Michel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 687 KB

english, 2008

37

Deuterium NMR Study of Molecular Dynamics and Phase Transition in Acetonitrile Crystal

Suzuki, You, Sato, Masato, Takanohashi, Kazuyoshi, Ida, Tomonori, Mizuno, Motohiro

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.40 MB

english, 2008

38

Theoretical Investigation on the Stability of Ionic Formic Acid Clusters

Baptista, Leonardo, Andrade, Diana P. P., Rocha, Alexandre Braga, Rocco, Maria Luiza M., Boechat-Roberty, Heloisa Maria, da Silveira, Enio F., da Silva, Edílson Clemente, Arbilla, Graciela

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 4.06 MB

english, 2008

39

Reversible Exciplex Formation Followed Charge Separation

Petrova, M. V., Burshtein, A. I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 215 KB

english, 2008

40

Vibrational Spectral Diffusion in Supercritical D 2 O from First Principles: An Interplay between the Dynamics of Hydrogen Bonds, Dangling OD Groups, and Inertial Rotation

Mallik, Bhabani S., Chandra, Amalendu

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 964 KB

english, 2008

41

Spectral Heterogeneity of PRODAN Fluorescence in Isotropic Solvents Revealed by Multivariate Photokinetic Analysis

Rowe, Brad A., Roach, Carol A., Lin, Joanna, Asiago, Vincent, Dmitrenko, Olga, Neal, Sharon L.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 978 KB

english, 2008

42

Optical Emission Study of Radio-Frequency Excited Toluene Plasma

Lee, Szetsen, Liu, Shiao-Jun, Liang, Rui-Ji

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.03 MB

english, 2008

43

Ab Initio Anharmonic Force Field and Rotational Analyses of Infrared Bands of Perchloryl Fluoride

Cané, Elisabetta, Fusina, Luciano, Lamarra, Manuele, Tarroni, Riccardo, Burczyk, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 129 KB

english, 2008

44

Solvent Stokes’ Shifts Revisited: Application and Comparison of Thompson−Schweizer−Chandler−Song−Marcus Theories with Ooshika−Bakshiev−Lippert Theories

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.12 MB

english, 2008

45

Identification of Combustion Intermediates in Low-Pressure Premixed Pyridine/Oxygen/Argon Flames

Tian, Zhenyu, Li, Yuyang, Zhang, Taichang, Zhu, Aiguo, Qi, Fei

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 858 KB

english, 2008

46

Observation of H 2 Aggregation onto a Doubly Charged Anion in a Temperature-Controlled Ion Trap

Wang, Xue-Bin, Xing, Xiao-Peng, Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 193 KB

english, 2008

47

An Examination of the Expectation Value Profiles for Average Stretch and Momentum in O−H and O−D Bonds of the HOD Molecule To Determine Their Role in Selective Photodissociation

Sarma, Manabendra, Adhikari, S., Mishra, Manoj K.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

48

Effect of Chlorin Structure on Theoretical Electronic Absorption Spectra and on the Energy Released by Porphyrin-Based Photosensitizers

Palma, Marcela, Cárdenas-Jirón, Gloria I., Menéndez Rodríguez, M. Isabel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.07 MB

english, 2008

49

Atmospheric Chemistry of 4:2 Fluorotelomer Iodide ( n -C 4 F 9 CH 2 CH 2 I): Kinetics and Products of Photolysis and Reaction with OH Radicals and Cl Atoms

Young, Cora J., Hurley, Michael D., Wallington, Timothy J., Mabury, Scott A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 568 KB

english, 2008

50

Metal−Metal Bonding and Structures of Metal String Complexes Cr 3 (dpa) 4 Cl 2 , Cr 3 (dpa) 4 (NCS) 2 , and [Cr 3 (dpa) 4 Cl 2 ](PF 6 ) from IR, Raman, and Surface-Enhanced Raman Spectra

Hsiao, Chung-Jen, Lai, Szu-Hsueh, Chen, I-Chia, Wang, Wen-Zhen, Peng, Shie-Ming

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 450 KB

english, 2008

51

A Computational Study on the Mechanism of Intramolecular Oxo−Hydroxy Phototautomerism Driven by Repulsive πσ* State

Chmura, Bartosz, Rode, Michal F., Sobolewski, Andrzej L., Lapinski, Leszek, Nowak, Maciej J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.58 MB

english, 2008

52

Origin of the OH Vibrational Blue Shift in the LiOH Crystal

Hermansson, Kersti, Gajewski, Grzegorz, Mitev, Pavlin D.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.70 MB

english, 2008

53

Energy Barriers in the Conversion of Bicyclobutane to gauche -1,3-Butadiene from the Anti-Hermitian Contracted Schrödinger Equation

Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 416 KB

english, 2008

54

Density Functional Theory Study of Magnetic Coupling in the Gd 12 O 18 Cluster

Ning, Lixin, Zhang, Yongfan, Cui, Zhifeng, Trioni, Mario Italo, Brivio, Gian Paolo

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 711 KB

english, 2008

55

The Boron Buckyball and Its Precursors: An Electronic Structure Study

Sadrzadeh, Arta, Pupysheva, Olga V., Singh, Abhishek K., Yakobson, Boris I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.36 MB

english, 2008

56

Alanine Polypeptide Structural Fingerprints at Room Temperature: What Can Be Gained from Non-Harmonic Car−Parrinello Molecular Dynamics Simulations

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 537 KB

english, 2008

57

Proton Dynamics in Strong (Short) Intramolecular H-Bond. DFT Study of the KH Maleate Crystal

Vener, Mikhail V., Manaev, Alexey V., Tsirelson, Vladimir G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 325 KB

english, 2008

58

Reactions of Gold Atoms with Nitrous Oxide in Excess Argon: A Matrix Infrared Spectroscopic and Theoretical Study

Jiang, Ling, Kohyama, Masanori, Haruta, Masatake, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 245 KB

english, 2008

59

Spectroscopic Identification of Higher-Order Rare Gas−Dihalogen Complexes with Different Geometries: He 2,3 ···Br 2 and He 2,3 ···ICl

Boucher, David S., Darr, Joshua P., Strasfeld, David B., Loomis, Richard A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 669 KB

english, 2008

60

Is the FeO 2− Anion Bent or Linear?

Li, Zhen Hua, Gong, Yu, Fan, Kangnian, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.72 MB

english, 2008

61

Photodissociation Dynamics of Formaldehyde Initiated at the T 1 /S 0 Minimum Energy Crossing Configurations

Shepler, Benjamin C., Epifanovsky, Evgeny, Zhang, Peng, Bowman, Joel M., Krylov, Anna I., Morokuma, Keiji

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 583 KB

english, 2008

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