Volume 107; Issue 41

Journal of Physical Chemistry A

Volume 107; Issue 41

1

Unexpected Substituent Effects in Face-to-Face π-Stacking Interactions

Sinnokrot, Mutasem Omar, Sherrill, C. David

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 88 KB

english, 2003

2

Inner-Shell Excitation Spectroscopy of Fused-Ring Aromatic Molecules by Electron Energy Loss and X-ray Raman Techniques

Gordon, Michelle L., Tulumello, David, Cooper, Glyn, Hitchcock, Adam P., Glatzel, Pieter, Mullins, Oliver C., Cramer, Stephen P., Bergmann, Uwe

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 196 KB

english, 2003

3

Infrared Spectrum of p-Benzoquinone in Water Obtained from a QM/MM Hybrid Molecular Dynamics Simulation

Nonella, Marco, Mathias, Gerald, Tavan, Paul

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 215 KB

english, 2003

4

Spectroscopy of Hydrothermal Reactions. 27. Simultaneous Determination of Hydrolysis Rate Constants of Glycylglycine to Glycine and Glycylglycine−Diketopiperazine Equilibrium Constants at 310−330 °C and 275 bar

Li, Jun, Brill, Thomas B.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 43 KB

english, 2003

5

Mechanism Generation with Integrated Pressure Dependence: A New Model for Methane Pyrolysis

Matheu, David M., Dean, Anthony M., Grenda, Jeffrey M., Green, William H.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 260 KB

english, 2003

6

Ab Initio Study of the Catalytic Reactivity of Titanosilsesquioxanes and Titanosiloxanes

Kudo, Takako, Gordon, Mark S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 227 KB

english, 2003

7

Effect of Microenvironment on the Fluorescence of 2-Hydroxy-Substituted Nile Red Dye: A New Fluorescent Probe for the Study of Micelles

Nagy, Krisztina, Göktürk, Sinem, Biczók, László

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 123 KB

english, 2003

8

Electron-Withdrawing Effects on Metal−Olefin Bond Strengths in Ni(PH 3 ) 2 (CO)(C 2 X n H 4- n ), X = F, Cl; n = 0−4: A DFT Study

Schlappi, Darin N., Cedeño, David L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 216 KB

english, 2003

9

Theoretical Calculation of Accurate Absolute and Relative Gas- and Liquid-Phase O−H Bond Dissociation Enthalpies of 2-Mono- and 2,6-Disubstituted Phenols, Using DFT/B3LYP

Bakalbassis, Evangelos G., Lithoxoidou, Alexandra T., Vafiadis, Anastasios P.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 186 KB

english, 2003

10

Infrared, Density-Functional Theory, and Atoms in Molecules Method Studies on Conformers of Some 2-Substituted 1 H -Pyrroles

Dubis, Alina T., Grabowski, Sławomir J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

11

An ab Initio, Infrared, and Raman Investigation of Phosphate Ion Hydration

Pye, Cory C., Rudolph, Wolfram W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 190 KB

english, 2003

12

Wave Packet Study of Ultrafast Relaxation in Ice Ih and Liquid Water. Resonant Intermolecular Vibrational Energy Transfer

Poulsen, Jens Aage, Nyman, Gunnar, Nordholm, Sture

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 281 KB

english, 2003

13

Quantum Chemical Studies on Photoinduced Cis−Trans Isomerization and Intramolecular Hydrogen Atom Transfer of 2‘-Hydroxychalcone

Norikane, Yasuo, Nakayama, Naofumi, Tamaoki, Nobuyuki, Arai, Tatsuo, Nagashima, Umpei

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 129 KB

english, 2003

14

Relaxivity Studies on Dinitroxide and Polynitroxyl Functionalized Dendrimers: Effect of Electron Exchange and Structure on Paramagnetic Relaxation Enhancement

Maliakal, Ashok J., Turro, Nicholas J., Bosman, Anton W., Cornel, Jeroen, Meijer, E. W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 149 KB

english, 2003

15

Kinetics of S N 1 Reactions in Binary Liquid Mixtures near the Critical Point of Solution

Kim, Yeong Woo, Baird, James K.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 107 KB

english, 2003

16

Theoretical Study of the Reaction Mechanism and Role of Water Clusters in the Gas-Phase Hydrolysis of SiCl 4

Ignatov, Stanislav K., Sennikov, Petr G., Razuvaev, Alexey G., Chuprov, Lev A., Schrems, Otto, Ault, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 170 KB

english, 2003

17

Femtosecond Fluorescence Upconversion Study of the Rotations of Perylene and Tetracene in Hexadecane

Xu, Jianhua, Shen, Xiaohua, Knutson, Jay R.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 83 KB

english, 2003

18

Thermal Rate Coefficients via Variational Transition State Theory for the Unimolecular Decomposition/Isomerization of 1-Pentyl Radical: Ab Initio and Direct Dynamics Calculations

Jitariu, Luminita C., Jones, Lee D., Robertson, Struan H., Pilling, Michael J., Hillier, Ian H.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 258 KB

english, 2003

19

Rates of Electronic Energy Transfer in Conformationally Flexible Bichromophoric Macrocyclic Complexes: A Combined Experimental and Molecular Modeling Study

Moore, Evan G., Bernhardt, Paul V., Pigliucci, Anatolio, Riley, Mark J., Vauthey, Eric

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 218 KB

english, 2003

20

Interference, Dephasing, and Coherent Control in Time-Resolved Frequency Domain Two-Dimensional Vibrational Spectra

Meyer, Kent A., Wright, John C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 256 KB

english, 2003

21

Electronegativity: Coordination Compounds

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 101 KB

english, 2003

22

Fitting Correlated Data: A Critique of the Guggenheim Method and Other Difference Techniques

Tellinghuisen, Joel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 62 KB

english, 2003

23

Theoretical Investigation of the Reaction of Co + with OCS

Liu, Chengbu, Zhang, Dongju, Bian, Wensheng

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 171 KB

english, 2003

24

Infrared Laser Chemistry of Trichlorosilane in View of Silicon Isotope Separation

Polianski, M., Boyarkin, O. V., Rizzo, T. R., Apatin, V. M., Laptev, V. B., Ryabov, E. A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 93 KB

english, 2003

25

Energy Barriers to Internal Rotation: Hyperconjugation and Electrostatic Description

Sadlej-Sosnowska, Nina

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 90 KB

english, 2003

26

Simulations of the Vibrational Relaxation of I 2 in Xe

Li, Shenmin, Thompson, Ward H.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 126 KB

english, 2003

27

Solvation Statics and Dynamics of Coumarin 153 in Dioxane−Water Solvent Mixtures

Molotsky, Tatiana, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

28

Rules for BN-Substitution in BCN−Fullerenes. Separation of BN and C Domains

Kar, Tapas, Pattanayak, Jayasree, Scheiner, Steve

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 272 KB

english, 2003

29

Laser Flash Photolysis Study of Chlorofluorocarbene

Tippmann, Eric M., Platz, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

30

Photoinduced Electron Transfer for Pyrromethene Dyes

Jones, Guilford, Kumar, Satish, Klueva, Oksana, Pacheco, Dennis

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 144 KB

english, 2003

31

Excited Singlet (S 1 ) State Resonance Raman Analysis of N , N , N ‘, N ‘-Tetramethylbenzidine and N , N , N ‘, N ‘-Tetramethyl- p -phenylenediamine

Boilet, Laurent, Buntinx, Guy, Lefumeux, Christophe, Poizat, Olivier

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 110 KB

english, 2003

32

The Only Stable State of O 2- Is the X 2 Π g Ground State and It (Still!) Has an Adiabatic Electron Detachment Energy of 0.45 eV

Ervin, Kent M., Anusiewicz, Iwona, Skurski, Piotr, Simons, Jack, Lineberger, W. Carl

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 146 KB

english, 2003

33

Multidimensional Hydrogen Bond Dynamics in Salicylaldimine: Coherent Nuclear Wave Packet Motion versus Intramolecular Vibrational Energy Redistribution

Petković, M., Kühn, O.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 221 KB

english, 2003

34

CIDNP Determination of the Rate of In-Cage Deprotonation of the Triethylamine Radical Cation

Goez, Martin, Sartorius, Ingo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 96 KB

english, 2003

35

Molecular Size Effect on the Site Dependent Photofragmentation of N and O K-Shell Excited CH 3 CO(CH 2 ) n CN ( n = 0−3)

Okada, K., Tanimoto, S., Morita, T., Saito, K., Ibuki, T., Gejo, T.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 131 KB

english, 2003

36

Two Sulfuric Acids in Small Water Clusters

Ding, Chang-Geng, Laasonen, Kari, Laaksonen, Ari

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 467 KB

english, 2003

37

17 O NMR Chemical Shifts of Polyoxides in Gas Phase and in Solution

Wu, Anan, Cremer, Dieter, Gauss, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 170 KB

english, 2003

38

Stirring-Induced Oscillations in an Excitable Chemical System with Inhomogeneous Reaction Dynamics

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

39

Variable-Range Hopping Electron Transfer through Disordered Bridge States: Application to DNA

Renger, Thomas, Marcus, R. A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 178 KB

english, 2003

40

A Theoretical Study on the Kinetics of Disproportionation versus Association Reaction of CH 3 + C 2 H 5

Mousavipour, S. Hosein, Homayoon, Zahra

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 120 KB

english, 2003

41

Rapid Estimation of Enthalpies of Formation from Hartree−Fock Total Energy and Partial Charges for Compounds Containing Si, S, and Cl Atoms

Ruzsinszky, Adrienn, Csonka, Gábor I.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 65 KB

english, 2003

42

Evidence of a Surprising Channeling of Ring-Opening Energy to the H 2 Product in the H + c-C 3 H 6 → H 2 + C 3 H 5 Abstraction Reaction

Shuman, Nicholas S., Srivastava, Abneesh, Picconatto, Carl A., Danese, David S., Ray, Paresh C., Valentini, James J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 46 KB

english, 2003

43

Infrared Spectra and DFT Calculations for the Coinage Metal Hydrides MH, (H 2 )MH, MH 2 , M 2 H, M 2 H - , and (H 2 )CuHCu in Solid Argon, Neon, and Hydrogen

Wang, Xuefeng, Andrews, Lester, Manceron, Laurent, Marsden, Colin

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 239 KB

english, 2003

44

Torsional Barriers and Correlations between Dihedrals in p -Polyphenyls

Cacelli, Ivo, Prampolini, Giacomo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 76 KB

english, 2003

45

A Comparative Study of Cation and Anion Cluster Reaction Products: The Reaction Mechanisms of Lead Clusters with Benzene in Gas Phase

Xing, Xiaopeng, Tian, Zhixin, Liu, Hongtao, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 275 KB

english, 2003

46

Gas-Phase Hydration of U(IV), U(V), and U(VI) Dioxo Monocations

Gresham, Garold L., Gianotto, Anita K., Harrington, Peter de B., Cao, Libo, Scott, Jill R., Olson, John E., Appelhans, Anthony D., Van Stipdonk, Michael J., Groenewold, Gary. S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 211 KB

english, 2003

47

Theoretical Study of the Interaction between Uracil and Hydrogen Peroxide

Wysokiñski, Rafal, Michalska, Danuta, Bieñko, Dariusz C., Zeegers-Huyskens, Thérèse

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 85 KB

english, 2003

48

Supramolecular Chirogenesis in Zinc Porphyrins: Investigation of Zinc-Freebase Bis-Porphyrin, New Mechanistic Insights, Extension of Sensing Abilities, and Solvent Effect

Borovkov, Victor V., Hembury, Guy A., Yamamoto, Naoyuki, Inoue, Yoshihisa

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 226 KB

english, 2003

49

Investigation of Particle−Molecule Interactions by Use of a Dielectric Continuum Model

Sloth, Marianne, Jørgensen, Solvejg, Bilde, Merete, Mikkelsen, Kurt V.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 128 KB

english, 2003

50

Gas-Phase Reaction of Hydrated CO 2•- Anion Radical with CH 3 I

Tsukuda, Tatsuya, Nagata, Takashi

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 144 KB

english, 2003

51

Theoretical Study of Ni(N 4 ) 2 , Ni(C 4 H 4 ) 2 , and Ni(C 2 O 2 ) 2 Complexes

Li, Qian Shu, Guan, Jun

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 326 KB

english, 2003