Volume 111; Issue 50

Journal of Physical Chemistry A

Volume 111; Issue 50

1

Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using Time-Dependent Density Functional Theory (TDDFT) and Polarized Continuum Model TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?

Nemykin, Victor N., Hadt, Ryan G., Belosludov, Rodion V., Mizuseki, Hiroshi, Kawazoe, Yoshiyuki

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 627 KB

english, 2007

2

K-39 Quadrupolar and Chemical Shift Tensors for Organic Potassium Complexes and Diatomic Molecules

Lee, Philip K., Chapman, Rebecca P., Zhang, Lei, Hu, Jiaxin, Barbour, Leonard J., Elliott, Elizabeth K., Gokel, George W., Bryce, David L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 111 KB

english, 2007

3

Theoretical Study of Reaction Mechanisms of OH Radical with Toluene 1,2-Epoxide/2-Methyloxepin

Cartas-Rosado, Rocío, Castro, Miguel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 728 KB

english, 2007

4

Optical Energy Transport and Interactions between the Excitations in a Coumarin−Perylene Bisimide Dendrimer

Augulis, Ramūnas, Pugžlys, Audrius, Hurenkamp, Johannes H., Feringa, Ben L., van Esch, Jan H., van Loosdrecht, Paul H. M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 224 KB

english, 2007

5

Resonance Raman Intensity Analysis of the Excited-State Proton-Transfer Dynamics of 2-Hydroxybenzaldehyde in the Charge-Transfer/Proton-Transfer Absorption Band

Jiang, Xue-Lian, Pei, Ke-Mei, Wang, Hui-Gang, Zheng, Xuming, Fang, Wei-Hai, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 183 KB

english, 2007

6

Preparation, X-ray Crystallography, and Thermal Decomposition of Some Transition Metal Perchlorate Complexes of Hexamethylenetetramine †

Singh, Gurdip, Baranwal, B. P., Kapoor, I. P. S., Kumar, Dinesh, Fröhlich, Roland

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 106 KB

english, 2007

7

Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring: Effect of Dispersion and BSSE

Shields, Ashley E., van Mourik, Tanja

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 130 KB

english, 2007

8

A Quantitative Scale for the Extent of Conjugation of the Amide Bond. Amidity Percentage as a Chemical Driving Force

Mucsi, Zoltán, Tsai, Alex, Szori, Milan, Chass, Gregory A., Viskolcz, Béla, Csizmadia, Imre G.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 235 KB

english, 2007

9

Influence of Intermolecular Interactions on the Mössbauer Quadrupole Splitting of Organotin(IV) Compounds as Studied by DFT Calculations

Kárpáti, Szilvia, Szalay, Roland, Császár, Attila G., Süvegh, Károly, Nagy, Sándor

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 310 KB

english, 2007

10

New Insights into the Bromination Reaction for a Series of Alkenes A Computational Study

Islam, Shahidul M., Poirier, Raymond A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 560 KB

english, 2007

11

Bonding of CO and NO to NiO(100): a Strategy for Obtaining Accurate Adsorption Energies

Mehdaoui, Imed, Klüner, Thorsten

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 214 KB

english, 2007

12

Density Functional Theory Study of Small Vanadium Oxide Clusters †

Jakubikova, Elena, Rappé, Anthony K., Bernstein, Elliot R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 323 KB

english, 2007

13

Some Comments on Valence Bond Representations for the Radical Exchange Reaction X • + R:Y → X:R + Y •

Harcourt, Richard D., Schaefer, Karin, Coote, Michelle L.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 62 KB

english, 2007

14

Adipic and Malonic Acid Aqueous Solutions: Surface Tensions and Saturation Vapor Pressures

Riipinen, Ilona, Koponen, Ismo K., Frank, Göran P., Hyvärinen, Antti-Pekka, Vanhanen, Joonas, Lihavainen, Heikki, Lehtinen, Kari E. J., Bilde, Merete, Kulmala, Markku

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 294 KB

english, 2007

15

Solvent Dependence of Absorption and Emission Spectra of Ru(bpy) 2 (CN) 2 : Experiment and Explanation Based on Electronic Structure Theory

Fodor, Lajos, Lendvay, György, Horváth, Attila

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 517 KB

english, 2007

16

Computational Study on the Structures of the [H, Si, N, C, O] Isomers: Possible Species of Interstellar Interest

Dover, Matthew R., Evans, Corey J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 309 KB

english, 2007

17

Local Density Enhancement in Supercritical Carbon Dioxide Studied by Raman Spectroscopy

Cabaço, M. Isabel, Longelin, S., Danten, Y., Besnard, M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 247 KB

english, 2007

18

Carbon-13 Chemical Shift Tensors of Disaccharides: Measurement, Computation and Assignment

Shao, Limin, Yates, Jonathan R., Titman, Jeremy J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 104 KB

english, 2007

19

Interstellar Molecule CCCN May Be Formed by Charge-Stripping of [CCCN] - in the Gas Phase, and When Energized, Undergoes Loss of C with Partial Carbon Scrambling

Maclean, Micheal J., Fitzgerald, Mark, Bowie, John H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 90 KB

english, 2007

20

Molecular Dynamics in Paramagnetic Materials as Studied by Magic-Angle Spinning 2 H NMR Spectra

Mizuno, Motohiro, Suzuki, You, Endo, Kazunaka, Murakami, Miwa, Tansho, Masataka, Shimizu, Tadashi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 208 KB

english, 2007

21

Geometry and Stability of Be n C m ( n = 1−10; m = 1, 2, ..., to 11 − n ) Clusters

Ghouri, Mohammed M., Yareeda, Lakshmi, Mainardi, Daniela S.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 1.71 MB

english, 2007

22

Classification of Dynamic Vibronic Couplings in Vibrational Real-Time Spectra of a Thiophene Derivative by Few-Cycle Pulses †

Kobayashi, Takayoshi, Wang, Zhuan, Otsubo, Tetsuo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 411 KB

english, 2007

23

O−H Bond Dissociation Enthalpies of Oximes: A Theoretical Assessment and Experimental Implications

Chong, Sha-Sha, Fu, Yao, Liu, Lei, Guo, Qing-Xiang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 491 KB

english, 2007

24

Electrospray Mass Spectrometric Detection of Products and Short-Lived Intermediates in Aqueous Aerosol Microdroplets Exposed to a Reactive Gas

Enami, S., Vecitis, C. D., Cheng, J., Hoffmann, M. R., Colussi, A. J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 173 KB

english, 2007

25

Ab Initio Energies and Product Branching Ratios for the O + C 3 H 6 Reaction

DeBoer, Gary D., Dodd, James A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 119 KB

english, 2007

26

Adiabatic Capture Theory Applied to N + NH → N 2 + H at Low Temperature

Frankcombe, Terry J., Nyman, Gunnar

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 140 KB

english, 2007

27

Tautomeric Forms of Azolide Anions: Vertical Electron Detachment Energies and Dyson Orbitals

Melin, Junia, Singh, Raman K., Mishra, Manoj K., Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 484 KB

english, 2007

28

Influence of Particle Aspect Ratio on the Midinfrared Extinction Spectra of Wavelength-Sized Ice Crystals

Wagner, Robert, Benz, Stefan, Möhler, Ottmar, Saathoff, Harald, Schnaiter, Martin, Leisner, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 2.49 MB

english, 2007

29

A Theoretical Study on the Electronic Structure of Au−XO (0,-1,+1) (X = C, N, and O) Complexes: Effect of an External Electric Field

Tielens, Frederik, Gracia, Lourdes, Polo, Victor, Andrés, Juan

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 305 KB

english, 2007

30

Computational Study of the Enthalpies of Formation, Δ fH °, and Mean Bond Enthalpies, mBEs, of H 4- n EX n 0/- and H 3- n EX n +/0 (E = C, B; X = F−I)

Raabe, Ines, Himmel, Daniel, Krossing, Ingo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 140 KB

english, 2007

31

Manipulation and Characterization of Aqueous Sodium Dodecyl Sulfate/Sodium Chloride Aerosol Particles

Buajarern, Jariya, Mitchem, Laura, Reid, Jonathan P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 434 KB

english, 2007

32

Compartmental Analysis in Photophysics: Fluorescence Decay Kinetics and Identifiability Analysis of a Model for Successive Complexation

Boens, Noël, Novikov, Eugene

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 58 KB

english, 2007

33

Theoretical Study of the Benzyl + O 2 Reaction: Kinetics, Mechanism, and Product Branching Ratios

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

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 376 KB

english, 2007

34

Equilibrium Constants in Reactions of 2-Aminoethanol and Ammonia with Isophthalaldehyde and Terephthalaldehyde

Kulla, E., Zuman, P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 137 KB

english, 2007

35

Scaling in Nonstationary Voltammetry Representations

Anastassiou, Costas A., Parker, Kim H., O'Hare, Danny

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 335 KB

english, 2007

36

Multichannel Photoinduced Intramolecular Electron-Transfer Excitations in a Bis-naphthalimide Spermine Conjugate by Time-Dependent Density Functional Theory

Li, Juan-Qin, Li, Xiang-Yuan

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 147 KB

english, 2007

37

Dynamics of Ultrafast Intramolecular Charge Transfer with 1- tert -Butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) in n -Hexane and Acetonitrile

Druzhinin, Sergey I., Kovalenko, Sergey A., Senyushkina, Tamara, Zachariasse, Klaas A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 587 KB

english, 2007

38

Mechanism of Thiol Oxidation by the Superoxide Radical

Cardey, Bruno, Foley, Sarah, Enescu, Mironel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 172 KB

english, 2007

39

Ab Initio Study of Low-Lying Electronic States of SnCl 2+

Lee, Edmond P. F., Dyke, John M., Chow, Wan-ki, Mok, Daniel K. W., Chau, Foo-tim

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 99 KB

english, 2007

40

Photochemistry of the Indoor Air Pollutant Acetone on Degussa P25 TiO 2 Studied by Chemical Ionization Mass Spectrometry

Schmidt, Catherine M., Buchbinder, Avram M., Weitz, Eric, Geiger, Franz M.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 524 KB

english, 2007

41

Another Look at Magic-Angle-Detected Fluorescence and Emission Anisotropy Decays in Fluorescence Microscopy

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 138 KB

english, 2007

42

Performance of the Spin-Flip and Multireference Methods for Bond Breaking in Hydrocarbons: A Benchmark Study

Golubeva, Anna A., Nemukhin, Alexandr V., Klippenstein, Stephen J., Harding, Lawrence B., Krylov, Anna I.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 162 KB

english, 2007

43

Bonding Analyses, Formation Energies, and Vibrational Properties of M−R 2 dtc Complexes (M = Ag(I), Ni(II), Cu(II), or Zn(II))

Georgieva, I., Trendafilova, N.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 337 KB

english, 2007

44

Theoretical Investigations of Oxygen-17 NMR Chemical Shifts to Discriminate among Helical Forms

De Gortari, Itzam, Galván, Marcelo, Ireta, Joel, Segall, Matthew, Pickard, Chris J., Payne, Mike

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 132 KB

english, 2007

45

A Monte Carlo Study of Isomers and Structural Evolution in Benzene−Cyclohexane Clusters: (C 6 H 6 )(C 6 H 12 ) n , n = 3−7, 12

Easter, David C., Roof, Jessica A., Butts, Laura Jeanne

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 586 KB

english, 2007

46

Automated Exploration of Adsorption Structures of an Organic Molecule on RuH 2 −BINAP by the ONIOM Method and the Scaled Hypersphere Search Method

Maeda, Satoshi, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 389 KB

english, 2007

47

Hf 3 Cluster Is Triply (σ-, π-, and δ-) Aromatic in the Lowest D 3 h , 1 A 1 ‘ State

Averkiev, Boris B., Boldyrev, Alexander I.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 110 KB

english, 2007

48

Computational Study of Iron(II) Systems Containing Ligands with Nitrogen Heterocyclic Groups

Kirgan, R. A., Rillema, D. P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 214 KB

english, 2007

49

Theoretical Analysis of the Electronic Properties of N3 Derivatives

Rekhis, Maamar, Labat, Frédéric, Ouamerali, Ourida, Ciofini, Ilaria, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 103 KB

english, 2007

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