Volume 107; Issue 19

Journal of Physical Chemistry A

Volume 107; Issue 19

1

An Extension of the Hammond Postulate. Structural Effects on the Classification of Chemical Reactions

Bulat, Felipe A., Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 134 KB

english, 2003

2

Electron Spin−Echo Envelope Modulation Induced by Slow Intramolecular Motion

Kulik, Leonid V., Grigor'ev, Igor A., Salnikov, Evgenii S., Dzuba, Sergei A., Tsvetkov, Yuri D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 65 KB

english, 2003

3

Robust and Affordable Multicoefficient Methods for Thermochemistry and Thermochemical Kinetics: The MCCM/3 Suite and SAC/3

Lynch, Benjamin J., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 81 KB

english, 2003

4

New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux

Lee, Jin Yong, Mhin, Byung Jin, Kim, Kwang S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 62 KB

english, 2003

5

Connection between Proton Abnormal Conductivity in Water and Dielectric Relaxation Time

Cohen, Boiko, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 102 KB

english, 2003

6

Spectroscopically Probing Microscopic Solvent Properties of Room-Temperature Ionic Liquids with the Addition of Carbon Dioxide

Lu, Jie, Liotta, Charles L., Eckert, Charles A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 248 KB

english, 2003

7

A Theoretical Study on the Kinetics of Hydrogen Abstraction Reactions of Methyl or Hydroxyl Radicals with Hydrogen Sulfide

Mousavipour, S. Hosein, Namdar-Ghanbari, Mohammad A., Sadeghian, Lila

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

8

Kinetics and Thermochemistry for the Gas-Phase Keto−Enol Tautomerism of Phenol ↔ 2,4-Cyclohexadienone

Zhu, Li, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 284 KB

english, 2003

9

The Reaction of HCCO + O 2 : Experimental Evidence of Prompt CO 2 by Time-Resolved Fourier Transform Spectroscopy

Osborn, David L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 488 KB

english, 2003

10

Influence of Stacking Interactions on NMR Chemical Shielding Tensors in Benzene and Formamide Homodimers as Studied by HF, DFT and MP2 Calculations

Czernek, Jiří

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

11

ReaxFF SiO Reactive Force Field for Silicon and Silicon Oxide Systems

van Duin, Adri C. T., Strachan, Alejandro, Stewman, Shannon, Zhang, Qingsong, Xu, Xin, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 297 KB

english, 2003

12

Chemical Reactivity in the { N , N S , v ( r )} Space

Melin, Junia, Aparicio, F., Galván, M., Fuentealba, P., Contreras, R.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 80 KB

english, 2003

13

Information Theoretic Approach to Fluctuations and Electron Flows between Molecular Fragments

Nalewajski, Roman F.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 107 KB

english, 2003

14

Catalytic Model Reactions for the HCN Isomerization. I. Theoretical Characterization of Some Water-Catalyzed Mechanisms

Gardebien, Fabrice, Sevin, Alain

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 206 KB

english, 2003

15

Semiclassical Calculation of Reaction Rate Constants for Homolytical Dissociation Reactions of Interest in Organometallic Vapor-Phase Epitaxy (OMVPE)

Cardelino, B. H., Moore, C. E., Cardelino, C. A., McCall, S. D., Frazier, D. O., Bachmann, K. J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 356 KB

english, 2003

16

Absolute Reaction Rates of Chlorine Atoms with CF 3 CH 2 OH, CHF 2 CH 2 OH, and CH 2 FCH 2 OH

Papadimitriou, V. C., Prosmitis, A. V., Lazarou, Y. G., Papagiannakopoulos, P.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 142 KB

english, 2003

17

Hydration of Alkylammonium Ions in the Gas Phase

Gilligan, John J., Lampe, Frederick W., Nguyen, Viet Q., Vieira, Nancy E., Yergey, Alfred L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 78 KB

english, 2003

18

Influence of Superfluidity on Recombination Reactions of H + T → HT and T + T → T 2 in 3 He− 4 He Quantum Media under Saturated Vapor Pressure at 1.6 K

Aratono, Yasuyuki, Iguchi, Kazunari, Okuno, Kenji, Kumada, Takayuki

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 100 KB

english, 2003

19

Contrasting Behaviors of Metal Fullerides C 60 Rh x and C 60 M x (M = La, Y) in the Metallofullerene Formation by Laser Ablation

Kong, Qingyu, Zhuang, Jun, Xu, Jiong, Shen, Yifeng, Li, Yufen, Zhao, Li, Cai, Ruifang

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 169 KB

english, 2003

20

Large Phosphorus Hyperfine Coupling as a Sensitive Tool for Studying Molecular Dynamics: ESR and Molecular Mechanics Studies of Ring Interconversion in the cis -2,5-Diphosphoryl-2,5-dimethyl-pyrrolidinoxyl Radical

Rockenbauer, Antal, Gaudel-Siri, Anouk, Siri, Didier, Berchadsky, Yves, Le Moigne, François, Olive, Gilles, Tordo, Paul

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 142 KB

english, 2003

21

Conical Intersections in Solution: A QM/MM Study Using Floating Occupation Semiempirical Configuration Interaction Wave Functions

Toniolo, A., Granucci, G., Martínez, Todd J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 309 KB

english, 2003

22

Large Off-Diagonal Contribution to the Second-Order Optical Nonlinearities of Λ-Shaped Molecules

Yang, Mingli, Champagne, Benoît

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 203 KB

english, 2003

23

Charge Hopping in Molecular Wires as a Sequence of Electron-Transfer Reactions

Berlin, Yuri A., Hutchison, Geoffrey R., Rempala, Pawel, Ratner, Mark A., Michl, Josef

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 164 KB

english, 2003

24

NH Stretching Vibrations of Jet-Cooled Aniline and Its Derivatives in the Neutral and Cationic Ground States

Honda, Masahiro, Fujii, Asuka, Fujimaki, Eiji, Ebata, Takayuki, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 191 KB

english, 2003

25

Direct Measurement of Singlet−Triplet Splitting within Rodlike Photogenerated Radical Ion Pairs Using Magnetic Field Effects: Estimation of the Electronic Coupling for Charge Recombination

Weiss, Emily A., Ratner, Mark A., Wasielewski, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 176 KB

english, 2003

26

Ab Initio Studies of ClO x Radical Reactions: V. Evidence for a New Path in the Cl + ClOOCl Reaction

Zhu, R. S., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

27

Steady-State Distributions of O 2 and OH in the High Atmosphere and Implications in the Ozone Chemistry

Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 118 KB

english, 2003

28

Catalytic Model Reactions for the HCN Isomerization. II. Theoretical Investigation of an Anionic Pathway

Gardebien, Fabrice, Sevin, Alain

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 98 KB

english, 2003

29

Role of Cancellation of Errors in Ab Initio Calculations: Structure and Energetics of the OH - (H 2 O) System and Electric Dipole Properties of the Subsystems

Weck, Gaétan, Milet, Anne, Moszynski, Robert, Kochanski, Elise

Journal:

Journal of Physical Chemistry A

Year:

2003

File:

PDF, 5 KB

2003

30

Attempts To Observe Spin Catalysis by Paramagnetic Particles in the Photolysis of 7-Silanorbornadiene in Solution

Volkova, Olga S., Taraban, Marc B., Plyusnin, Victor F., Leshina, Tatyana V., Egorov, Michael P., Nefedov, Oleg M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 73 KB

english, 2003

31

Exposing Solvent's Roles in Electron Transfer Reactions: Tunneling Pathway and Solvation

Zimmt, M. B., Waldeck, D. H.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 356 KB

english, 2003

32

A Mechanical Force Accompanies Fluorescence Resonance Energy Transfer (FRET)

Cohen, Adam E., Mukamel, Shaul

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 67 KB

english, 2003

33

N−H···π Interactions in Indole···Benzene- h 6 , d 6 and Indole···Benzene- h 6 , d 6 Radical Cation Complexes. Mass Analyzed Threshold Ionization Experiments and Correlated ab Initio Quantum Chemical Calculations

Braun, Julian, Neusser, Hans Jürgen, Hobza, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 108 KB

english, 2003

34

Femtosecond Photolysis of HOCl(aq): Dissipation of Fragment Kinetic Energy

Madsen, D., Thomsen, C. L., Poulsen, J. Aa., Knak Jensen, S. J., Thøgersen, J., Keiding, S. R., Krissinel, E. B.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 96 KB

english, 2003

35

Time-Resolved Fluorescence Study on Liquid Oligo(ethylene oxide)s: Coumarin 153 in Poly(ethylene glycol)s and Crown Ethers

Shirota, Hideaki, Segawa, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 243 KB

english, 2003

36

Effect of Moisture on the Field Dependence of Mobility for Gas-Phase Ions of Organophosphorus Compounds at Atmospheric Pressure with Field Asymmetric Ion Mobility Spectrometry

Krylova, N., Krylov, E., Eiceman, G. A., Stone, J. A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 159 KB

english, 2003

37

Molecular Structure of Butanediol Isomers in Gas and Liquid States: Combination of DFT Calculations and Infrared Spectroscopy Studies

Lopes Jesus, A. J., Rosado, Mário T. S., Leitão, M. Luísa P., Redinha, José S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 114 KB

english, 2003

38

Determination of Long-Range 13 C− 13 C Dipolar Couplings Using a 13 C Labeled Liquid Crystal

Tan, Chibing, Fung, B. M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 66 KB

english, 2003

39

Photoisomerization and Tunneling Isomerization of Tetrachlorohydroquinone in a Low-Temperature Argon Matrix

Akai, Nobuyuki, Kudoh, Satoshi, Nakata, Munetaka

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 89 KB

english, 2003

40

Thermochemical and Kinetic Analysis of the Formyl Methyl Radical + O 2 Reaction System

Lee, Jongwoo, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 302 KB

english, 2003

41

Time-Resolved Resonance Raman Study of Triplet Arylnitrenes and Their Dimerization Reaction

Ong, Shing Yau, Chan, Pik Ying, Zhu, Peizhi, Leung, King Hung, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 169 KB

english, 2003

42

Model Valence-Bond Studies of Aspects of Electron Conduction along a Linear Chain of Lithium Atoms

Harcourt, Richard D., Styles, Michelle L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 93 KB

english, 2003

43

Reduced Mass in the One-Dimensional Treatment of Tunneling

Truhlar, Donald G., Garrett, Bruce C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 24 KB

english, 2003

44

Electronic Absorption Spectra of Neutral Perylene (C 20 H 12 ), Terrylene (C 30 H 16 ), and Quaterrylene (C 40 H 20 ) and Their Positive and Negative Ions: Ne Matrix-Isolation Spectroscopy and Time-Dependent Density Functional Theory Calculations

Halasinski, Thomas M., Weisman, Jennifer L., Ruiterkamp, Richard, Lee, Timothy J., Salama, Farid, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 1.59 MB

english, 2003

45

Intramolecular Charge-Transfer Dynamics in p -Dimethylaminobenzonitrile·Acetonitrile Clusters. A New Twist

Saigusa, Hiroyuki, Iwase, Eijiro, Nishimura, Masashi

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 110 KB

english, 2003

46

Ab Initio Prediction of the Potential Energy Surface and Vibrational−Rotational Energy Levels of X 2 A‘ BeOH

Koput, Jacek, Peterson, Kirk A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 61 KB

english, 2003

47

Flexible Molecular Model of Methanol for a Molecular Dynamics Study of Liquid and Supercritical Conditions

Honma, Tetsuo, Liew, Chee Chin, Inomata, Hiroshi, Arai, Kunio

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 225 KB

english, 2003

48

Calculation of the Microscopic and Macroscopic Linear and Nonlinear Optical Properties of Acetonitrile: I. Accurate Molecular Properties in the Gas Phase and Susceptibilities of the Liquid in Onsager's Reaction-Field Model

Reis, H., Papadopoulos, M. G., Avramopoulos, A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 95 KB

english, 2003

49

Oligo(Cyclohexylidene)s and Oligo(Cyclohexyl)s as Bridges for Photoinduced Intramolecular Charge Separation and Recombination †

Oosterbaan, Wibren D., Koper, Carola, Braam, Thijs W., Hoogesteger, Frans J., Piet, Jacob J., Jansen, Bart A. J., van Walree, Cornelis A., van Ramesdonk, H. Johan, Goes, Marijn, Verhoeven, Jan W., Sch

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 207 KB

english, 2003

50

Kinetics of Isomerization via Photoinduced Electron Transfer. I. Spectral Analysis and Structural Reorganization of Hexamethyl Dewar Benzene Exciplexes

Kiau, Susanne, Liu, Guanghua, Shukla, Deepak, Dinnocenzo, Joseph P., Young, Ralph H., Farid, Samir

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 153 KB

english, 2003

51

Geometries and Electronic Structures of Group 10 and 11 Metal Carbonyl Cations, [M(CO) n ] x + (M x + = Ni 2+ , Pd 2+ , Pt 2+ , Cu + , Ag + , Au + ; n = 1−4)

Mogi, Koichi, Sakai, Yoshiko, Sonoda, Takaaki, Xu, Qiang, Souma, Yoshie

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 239 KB

english, 2003

52

7 Li Solid-State Nuclear Magnetic Resonance as a Probe of Lithium Species in Microporous Carbon Anodes

Hayes, Sophia E., Guidotti, Ronald A., Even,, William R., Hughes, Paula J., Eckert, Hellmut

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 222 KB

english, 2003

53

Spectroscopy of Hydrothermal Reactions. 24. Kinetics of Alkyl Azide Decomposition Channels and N 3- Behavior in Water above 200 °C at 275 Bar

Miksa, Davide, Brill, Thomas B.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 122 KB

english, 2003

54

Ab Initio Studies of ClO x Reactions: VI. Theoretical Prediction of Total Rate Constant and Product Branching Probabilities for the HO 2 + ClO Reaction

Xu, Z. F., Zhu, R. S., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 255 KB

english, 2003

55

A Laser Flash Photolysis Study of Diphenylphosphoryl Azide. Kinetics of Singlet and Triplet Nitrene Processes

Gohar, Gamal A., Platz, Matthew S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 69 KB

english, 2003

56

Kinetic Study of the Recombination Reaction of Gas Phase Pd(a 1 S 0 ) with O 2 from 294 to 523 K

Campbell, Mark L., Plane, John M. C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 83 KB

english, 2003

57

Theoretical Investigation of the Kinetics for the Reactions of Atomic Hydrogen with GeH (4- n ) Cl n ( n = 0, 1, 2, 3)

Zhang, Qingzhu, Gu, Yueshu, Wang, Shaokun

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 115 KB

english, 2003

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