Volume 100; Issue 25

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Journal of Physical Chemistry
Volume 100; Issue 25

Journal of Physical Chemistry

Volume 100; Issue 25

1

Ab Initio Study of the Structure of the α-MoO3 Solid and Study of the Adsorption of H2O and CO Molecules on Its (100) Surface

Papakondylis, Aristotle, Sautet, Philippe

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 489 KB

english, 1996

2

Hybrid Models for Combined Quantum Mechanical and Molecular Mechanical Approaches

Bakowies, Dirk, Thiel, Walter

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 447 KB

english, 1996

3

2D−3D Transformations of Amphiphilic Monolayers Influenced by Intermolecular Interactions: A Brewster Angle Microscopy Study

Angelova, A., Vollhardt, D., Ionov, R.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 487 KB

english, 1996

4

Conductivity, NMR, Thermal Measurements, and Phase Diagram of the K 2 S 2 O 7 −KHSO 4 System

Eriksen, K. M., Fehrmann, R., Hatem, G., Gaune-Escard, M., Lapina, O. B., Mastikhin, V. M.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 574 KB

english, 1996

5

Density-Functional-Derived Structures, Spin Properties, and Vibrations for Phenol Radical Cation

Qin, Yue, Wheeler, Ralph A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 482 KB

english, 1996

6

In Situ Laser Raman Studies of Intermediates in the Catalytic Oxidation of Ethanol over Supported Molybdenum Oxide

Zhang, Weimin, Oyama, S. Ted

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 1.14 MB

english, 1996

7

Excited States of C 70 and the Intersystem Crossing Process Studied by Picosecond Time-Resolved Spectroscopy in the Visible and Near-IR Region

Watanabe, Akira, Ito, Osamu, Watanabe, Motoyuki, Saito, Haruhisa, Koishi, Musubu

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 345 KB

english, 1996

8

Exciton Delocalization Length in the B850 Antenna of Rhodobacter sphaeroides

Pullerits, Tõnu, Chachisvilis, Mirianas, Sundström, Villy

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 395 KB

english, 1996

9

pH Dependence of the Belousov−Zhabotinsky Reaction in Water-in-Oil Reverse Microemulsion of AOT in Octane

Vanag, Vladimir K., Hanazaki, Ichiro

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 407 KB

english, 1996

10

Spin−Orbit Coupling in Organic Molecules: A Semiempirical Configuration Interaction Approach toward Triplet State Reactivity

Böckmann, Marcus, Klessinger, Martin, Zerner, Michael C.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 618 KB

english, 1996

11

Theoretical Characterization of FOOCl: Implications for the Atmospheric Chemistry between FOO x and ClO x Species

Francisco, J. S.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 116 KB

english, 1996

12

Potential-Dependent Reorientation of Water Molecules at an Electrode/Electrolyte Interface Studied by Surface-Enhanced Infrared Absorption Spectroscopy

Ataka, Ken-ichi, Yotsuyanagi, Takao, Osawa, Masatoshi

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 670 KB

english, 1996

13

Stabilization and Electron Spin Resonance Characterization of Ru(bpy) 33+ in Silica Gel by Chemical Oxidation and Photoinduced Electron Transfer

Matsuura, Kaoru, Kevan, Larry

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 475 KB

english, 1996

14

Topological Analysis of Experimental Electron Densities. 1. The Different C−C Bonds in Bullvalene

Koritsanszky, T., Buschmann, J., Luger, P.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 536 KB

english, 1996

15

Fundamentals of the Diffuse Interface Theory of Nucleation

Gránásy, László

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 293 KB

english, 1996

16

Inverse Strategies for Molecular Design

Kuhn, Christoph, Beratan, David N.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 295 KB

english, 1996

17

Δ G 0 Dependence of the Electron Transfer Rate in the Photosynthetic Reaction Center of Plant Photosystem I: Natural Optimization of Reaction between Chlorophyll a (A 0 ) and Quinone

Iwaki, Masayo, Kumazaki, Shigeichi, Yoshihara, Keitaro, Erabi, Tatsuo, Itoh, Shigeru

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 535 KB

english, 1996

18

Solvation Dynamics of Coumarin 480 in Reverse Micelles. Slow Relaxation of Water Molecules

Sarkar, Nilmoni, Das, Kaustuv, Datta, Anindya, Das, Swati, Bhattacharyya, Kankan

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 281 KB

english, 1996

19

Reactivity of Negative Ions with Trifluoromethyl Halides

Morris, Robert A., Viggiano, A. A., Miller, Thomas M., Seeley, John V., Arnold, Susan T., Paulson, John F., Van Doren, Jane M.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 172 KB

english, 1996

20

Electron Transfer Across the Electrode/Electrolyte Interface: Influence of Redox Ion Mobility and Counterions

Calhoun, August, Voth, Gregory A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 366 KB

english, 1996

21

Effects of Alkyl Chain Structure on Carbon−Halogen Bond Dissociation and β-Hydride Elimination by Alkyl Halides on a Cu(100) Surface

Lin, Jong-Liang, Teplyakov, Andrew V., Bent, Brian E.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 1.27 MB

english, 1996

22

Spectroelectrochemical Studies of Ru(bpy) 32+ at the Water/1,2-Dichloroethane Interface

Ding, Zhifeng, Wellington, R. Geoffrey, Brevet, Pierre F., Girault, Hubert H.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 761 KB

english, 1996

23

Molecular Polarizability as a Tool for Understanding the Binding Properties of Polychlorinated Dibenzo- p -Dioxins: Definition of a Reliable Computational Procedure

Fraschini, Elena, Bonati, Laura, Pitea, Demetrio

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 346 KB

english, 1996

24

Adsorption of Hydrogen in Ca-Exchanged Na-A Zeolites Probed by Inelastic Neutron Scattering Spectroscopy

Eckert, Juergen, Nicol, Jacqueline M., Howard, Joseph, Trouw, Frans R.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 437 KB

english, 1996

25

Constant Temperature Constrained Molecular Dynamics: The Newton−Euler Inverse Mass Operator Method

Vaidehi, Nagarajan, Jain, Abhinandan, Goddard, William A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 584 KB

english, 1996

26

Proton Sensitivity of Luminescent [M(bpy) 2 (AB)] 2+ Complexes and Their Monomethylated Counterparts [M(bpy) 2 (ABMe)] 3+ Where AB Is an Asymmetric Quaterpyridine with a Pendant Bipyridyl Site [M = Ru II , Os II ]

Guardigli, Massimo, Flamigni, Lucia, Barigelletti, Francesco, Richards, Charles S. W., Ward, Michael D.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 593 KB

english, 1996

27

Electron Transport in 1,3-Bis(dicyanomethylene)indans

Rommens, J., Van der Auweraer, M., De Schryver, F. C., Terrell, D., De Meutter, S.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 502 KB

english, 1996

28

Effect of a Protein Electric Field on the CO Stretch Frequency. Finite Difference Poisson−Boltzmann Calculations on Carbonmonoxycytochromes c

Laberge, Monique, Sharp, Kim A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 579 KB

english, 1996

29

Spectroscopic Study on Fluorescing Processes of (nd) 10 Transition-Metal Complexes. 1. ZnX 2 (phen) (X = Cl, Br, I; phen = 1,10-Phenanthroline Monohydrate)

Ikeda, Shigeru, Kimachi, Seiya, Azumi, Tohru

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 287 KB

english, 1996

30

Effect of 2-Propanol on Proton Transfer Reaction by Ultrasonic Absorption Method

Kuramoto, Naoki, Nishikawa, Sadakatsu

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 325 KB

english, 1996

31

Absolute Fluorescence Yields from Electron Irradiated Gases: XeBr*

Cooper, R., Mezyk, S. P., Sherwell, J., Young, J. G.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 399 KB

english, 1996

32

Simulation of the Structure and Properties of the Polyethylene Crystal Surface

Wilhelmi, John L., Rutledge, Gregory C.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 582 KB

english, 1996

33

Influence of Structure and Composition on Linear and Nonlinear Optical Properties of Clusters: A Case Study on Clusters ( n -Bu 4 N) 3 [MS 4 M‘ 3 XX‘ 3 ], MS 4 M‘ 3 X(PPh 3 ) 3 , and ( n -Bu 4 N) 2 [MOS 3

Shi, S., Lin, Z., Mo, Y., Xin, X. Q.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 391 KB

english, 1996

34

Application of Free Energy Perturbation Calculations to the “Tennis Ball” Dimer: Why Is CF 4 Not Encapsulated by This Host?

Fox, Thomas, Thomas,, McCarrick, Margaret, Kollman, Peter A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 330 KB

english, 1996

35

Hole-Burning and Stimulated Raman−UV Double Resonance Spectroscopies of Jet-Cooled Toluene Dimer

Ishikawa, Seiichi, Ebata, Takayuki, Ishikawa, Haruki, Inoue, Tamiko, Mikami, Naohiko

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 578 KB

english, 1996

36

Thermochemistry of BSi(g), BSi 2 (g), and BSi 3 (g)

Viswanathan, R., Schmude,, Richard W., Gingerich, Karl A.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 352 KB

english, 1996

37

2D-FTIR ATR Spectroscopy of Thermo-Induced Periodic Secondary Structural Changes of Poly-( l )-lysine: A Cross-Correlation Analysis of Phase-Resolved Temperature Modulation Spectra

Müller, Martin, Buchet, René, Fringeli, Urs P.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 822 KB

english, 1996

38

Optical Properties of Triarylpyrylium Dimers

Lampre, Isabelle, Markovitsi, Dimitra, Fiorini, Céline, Charra, Fabrice, Veber, Michèle

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 348 KB

english, 1996

39

Characterization of New Cumulenes C 2 NX 2 (X = O or S): Tandem Mass Spectrometry and ab Initio Studies

Wong, Ming Wah, Wentrup, Curt, Mørkved, Eva H., Flammang, Robert

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 481 KB

english, 1996

40

Spectroscopic Characterization of Inorganic Host:Organic Dopant Films Fabricated via Laser-Assisted Molecular Beam Deposition

DeLeon, R. L., Wijekoon, W. M. K. P., Narang, U., Hall, M. L., Prasad, P. N., Garvey, J. F.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 296 KB

english, 1996

41

pH Oscillations in the Bromate−Sulfite−Marble Semibatch and Flow Systems 1

Rábai, Gyula, Hanazaki, Ichiro

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 307 KB

english, 1996

42

Preparation and Characterization of Transparent Nanocrystalline TiO 2 Films Possessing Well-Defined Morphologies

Doherty, Stephen, Fitzmaurice, Donald

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 868 KB

english, 1996

43

Two-Color Zero Kinetic Energy Photoelectron Spectra of Benzonitrile and Its van der Waals Complexes with Argon. Adiabatic Ionization Potentials and Cation Vibrational Frequencies

Araki, Mitsunori, Sato, Shin-ichiro, Kimura, Katsumi

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 372 KB

english, 1996

44

Surface Structure of Single-Crystal MoS 2 (0002) and Cs/MoS 2 (0002) by X-ray Photoelectron Diffraction

Park, Ken T., Richards-Babb, Michelle, Freund, M. S., Weiss, Jeff, Klier, Kamil

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 504 KB

english, 1996

45

Synthesis of β-Lactams from Fluoroketenes and Imines: Ab Initio Potential Energy Surfaces in Gas Phase and in Solution

López, R., Ruiz-López, M. F., Rinaldi, D., Sordo, J. A., Sordo, T. L.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 592 KB

english, 1996

46

Reduction of Peroxodisulfate at Porous and Crystalline Silicon Electrodes: An Anomaly

Kooij, E. S., Noordhoek, S. M., Kelly, J. J.

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 454 KB

english, 1996

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