Volume 109; Issue 11

Journal of Physical Chemistry A

Volume 109; Issue 11

1

Critical Re-evaluation of the O−H Bond Dissociation Enthalpy in Phenol

Mulder, Peter, Korth, Hans-Gert, Pratt, Derek A., DiLabio, Gino A., Valgimigli, Luca, Pedulli, G. F., Ingold, K. U.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 98 KB

english, 2005

2

Multilayer Formulation of the Fragment Molecular Orbital Method (FMO)

Fedorov, Dmitri G., Ishida, Toyokazu, Kitaura, Kazuo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 193 KB

english, 2005

3

Study on the Prediction of Visible Absorption Maximum of Phthalocyanine Compounds by Semiempirical Quantum Methods

Yuan, S. Feng, Chen, Z. Rong

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 97 KB

english, 2005

4

Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules

Rapacioli, M., Calvo, F., Spiegelman, F., Joblin, C., Wales, D. J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 409 KB

english, 2005

5

Study of π Halogen Bonds in Complexes C 2 H 4- n F n −ClF ( n = 0−2)

Li, Rui-Yan, Li, Zhi-Ru, Wu, Di, Li, Ying, Chen, Wei, Sun, Chia-Chung

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 138 KB

english, 2005

6

Rates of Homogeneous Ice Nucleation in Levitated H 2 O and D 2 O Droplets †

Stöckel, Peter, Weidinger, Inez M., Baumgärtel, Helmut, Leisner, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 546 KB

english, 2005

7

Detailed Ab Initio Studies of the Conformers and Conformational Distributions of Gaseous Tryptophan

Huang, Zhijian, Lin, Zijing

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 38 KB

english, 2005

8

Reaction of Hydroxyl Radical with Aromatic Hydrocarbons in Nonaqueous Solutions: A Laser Flash Photolysis Study in Acetonitrile

Poole, James S., Shi, Xiaofeng, Hadad, Christopher M., Platz, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 65 KB

english, 2005

9

Vibrational Distributions of the CO( v ) Products of the C 2 H 2 + O( 3 P) and HCCO + O( 3 P) Reactions Studied by FTIR Emission

Chikan, Viktor, Leone, Stephen. R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 216 KB

english, 2005

10

Role of the Oxyallyl Substructure in the Near Infrared (NIR) Absorption in Symmetrical Dye Derivatives: A Computational Study

Prabhakar, Ch., Chaitanya, G. Krishna, Sitha, Sanyasi, Bhanuprakash, K., Rao, V. Jayathirtha

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 257 KB

english, 2005

11

Anomalous Green Emission and Energy Transfer in the N , N -Dimethylformamide/Hydrochloric Acid/Europium Chloride System

Dimitriev, O. P., Kislyuk, V. V.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 100 KB

english, 2005

12

Laser Spectroscopic Investigation of Salicylic Acids Hydrogen Bonded with Water in Supersonic Jets: Microsolvation Effects for Excited State Proton Dislocation

Abou El-Nasr, Eman Abd El-Hakam, Fujii, Asuka, Yahagi, Toru, Ebata, Takayuki, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 266 KB

english, 2005

13

An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities

Haiduke, Roberto L. A., Bruns, Roy E.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 181 KB

english, 2005

14

Thermochemical Properties of the Ammonia−Water Ionized Dimer Probed by Ion−Molecule Reactions

Abdel Azeim, Safwat, van der Rest, Guillaume

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 114 KB

english, 2005

15

A Theoretical Method to Analyze Diffusion of Probe Molecules in Nanostructured Fluids by Fluorescence Correlation Spectroscopy

Seki, Kazuhiko, Masuda, Akiko, Ushida, Kiminori, Tachiya, M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 98 KB

english, 2005

16

Reply to “Comment on the ‘Thermodynamic Dissociation Constant of the Bisulfate Ion from Raman and Ion Interaction Modeling Studies of Aqueous Sulfuric Acid at Low Temperatures'”

Knopf, D. A., Luo, B. P., Krieger, U. K., Koop, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 29 KB

english, 2005

17

Comment on the “Thermodynamic Dissociation Constant of the Bisulfate Ion from Raman and Ion Interaction Modeling Studies of Aqueous Sulfuric Acid at Low Temperatures”

Clegg, Simon L., Brimblecombe, Peter

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 80 KB

english, 2005

18

Ultrafast Proton Transfer Dynamics of Hydroxystilbene Photoacids

Lewis, Frederick D., Sinks, Louise E., Weigel, Wilfried, Sajimon, Meledathu C., Crompton, Elizabeth M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 372 KB

english, 2005

19

Control of Bond-Cleaving Reactions of Free Protonated Tryptophan Ion by Femtosecond Laser Pulses

Kang, H., Dedonder-Lardeux, C., Jouvet, C., Grégoire, G., Desfrançois, C., Schermann, J.-P., Barat, M., Fayeton, A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 90 KB

english, 2005

20

Theoretical Calculations on the Cycloreversion of Oxetane Radical Cations

Izquierdo, M. Angeles, Domingo, Luis R., Miranda, Miguel A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 128 KB

english, 2005

21

Theoretical ONIOM2 Study on Pyridine Adsorption in the Channels and Intersection of ZSM-5

Yuan, Shuping, Shi, Wei, Li, Bingrui, Wang, Jianguo, Jiao, Haijun, Li, Yong-Wang

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 524 KB

english, 2005

22

Ultrafast Energy Transfer between the 3 MLCT State of [Ru II (dmb) 2 (bpy-an)] 2+ and the Covalently Appended Anthracene

Schoonover, Jon R., Dattelbaum, Dana M., Malko, Anton, Klimov, Victor I., Meyer, Thomas J., Styers-Barnett, David J., Gannon, Erika Z., Granger, Jeremy C., Aldridge, W. Steven, Papanikolas, John M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 127 KB

english, 2005

23

Reply to the Comment on “Are Vibrationally Excited Molecules a Clue for the O 3 Deficit Problem and HO x Dilemma in the Middle Atmosphere?”

Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 106 KB

english, 2005

24

Remarkable Reactivities of the Xanthone Ketyl Radical in the Excited State Compared with That in the Ground State

Sakamoto, Masanori, Cai, Xichen, Hara, Michihiro, Fujitsuka, Mamoru, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 204 KB

english, 2005

25

First Principle Computational Study on the Full Conformational Space of l -Proline Diamides

Sahai, Michelle A., Kehoe, Tara A. K., Koo, Joseph C. P., Setiadi, David H., Chass, Gregory A., Viskolcz, Bela, Penke, Botond, Pai, Emil F., Csizmadia, Imre G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 991 KB

english, 2005

26

UV-Absorption Spectra of the Radical Transients Generated from the 193-nm Photolysis of Allene, Propyne, and 2-Butyne

Fahr, Askar, Laufer, Allan H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 162 KB

english, 2005

27

Nitrate Radical Quantum Yield from Peroxyacetyl Nitrate Photolysis

Flowers, Bradley A., Angerhofer, Mark E., Simpson, William R., Nakayama, Tomoki, Matsumi, Yutaka

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 199 KB

english, 2005

28

Studying Molecular 3D Structure and Dynamics by High-Resolution Solid-State NMR: Application to l-Tyrosine-Ethylester

Seidel, Karsten, Etzkorn, Manuel, Sonnenberg, Lars, Griesinger, Christian, Sebald, Angelika, Baldus, Marc

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 314 KB

english, 2005

29

Ultrafast Energy Migration in Platinum(II) Diimine Complexes Bearing Pyrenylacetylide Chromophores

Danilov, Evgeny O., Pomestchenko, Irina E., Kinayyigit, Solen, Gentili, Pier L., Hissler, Muriel, Ziessel, Raymond, Castellano, Felix N.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 371 KB

english, 2005

30

Gas Phase Chemistry in Gallium Nitride CVD: Theoretical Determination of the Arrhenius Parameters for the First Ga−C Bond Homolysis of Trimethylgallium

Schmid, Rochus, Basting, Daniel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 236 KB

english, 2005

31

Reactions of PO x Cl y- Ions with H and H 2 from 298 to 500 K

Midey, Anthony J., Miller, Thomas M., Morris, Robert A., Viggiano, A. A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 54 KB

english, 2005

32

Multidimensional Analytical Method Based on Binary Phase Shaping of Femtosecond Pulses

Pastirk, I., Kangas, M., Dantus, M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 71 KB

english, 2005

33

Geometric and Electronic Structures of Multiple-Decker One-End Open Sandwich Clusters: Eu n (C 8 H 8 ) n - ( n = 1−4)

Takegami, Ryuta, Hosoya, Natsuki, Suzumura, Jun-ichi, Nakajima, Atsushi, Yabushita, Satoshi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 539 KB

english, 2005

34

Comment on “Are Vibrationally Excited Molecules a Clue for the O 3 Deficit Problem and HO x Dilemma in the Middle Atmosphere?”

Smith, Gregory P., Copeland, Richard A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 22 KB

english, 2005

35

Infrared Spectrum of Nitric Acid Dihydrate: Influence of Particle Shape

Wagner, Robert, Möhler, Ottmar, Saathoff, Harald, Stetzer, Olaf, Schurath, Ulrich

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 673 KB

english, 2005

36

Frontier Orbitals of Trivalent Cages: (3,6) Cages and (4,6) Cages

Compernolle, S., Ceulemans, A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 237 KB

english, 2005

37

On the Solid State Structure of 4-Iodobenzoic Acid

Nygren, Cara L., Wilson, Chick C., Turner, John F. C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 706 KB

english, 2005

38

Quantum Chemical and Master Equation Simulations of the Oxidation and Isomerization of Vinoxy Radicals

Kuwata, Keith T., Hasson, Alam S., Dickinson, Ray V., Petersen, Erin B., Valin, Lukas C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 663 KB

english, 2005

39

Reference Trajectory Tracking for Locally Designed Coherent Quantum Controls

Mirrahimi, Mazyar, Turinici, Gabriel, Rouchon, Pierre

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 130 KB

english, 2005

40

Photoinduced Intramolecular Electron-Transfer Processes in [60]Fullerene-(Spacer)- N,N -Bis(biphenylyl)aniline Dyad in Solutions

Rajkumar, G. Abraham, Sandanayaka, Atula S. D., Ikeshita, Kei-ichiro, Itou, Mitsunari, Araki, Yasuyuki, Furusho, Yoshio, Kihara, Nobuhiro, Ito, Osamu, Takata, Toshikazu

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 225 KB

english, 2005

41

Absolute Intensities of CH Stretching Overtones in Alkenes

Rong, Zimei, Henry, Bryan R., Robinson, Timothy W., Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2005

File:

PDF, 3 KB

2005

42

Theoretical Investigation of the Mechanisms of Reaction of NCN with NO and NS

Chen, Hsin-Tsung, Ho, Jia-Jen

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 165 KB

english, 2005

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