Volume 107; Issue 38

Journal of Physical Chemistry A

Volume 107; Issue 38

1

Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization

Matta, Chérif F., Hernández-Trujillo, Jesús

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 245 KB

english, 2003

2

Transferability of Atomic Volumes and Charges in the Peptide Bond Region in the Solid State

Dittrich, Birger, Scheins, Stephan, Paulmann, Carsten, Luger, Peter

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 152 KB

english, 2003

3

A Quantum-Chemistry-Based Potential for a Poly(ester urethane)

Smith, Grant D., Bedrov, Dmitry, Byutner, Oleksiy, Borodin, Oleg, Ayyagari, Chakravarthy, Sewell, Thomas D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 359 KB

english, 2003

4

One-Electron Oxidation and Reduction of Different Tautomeric Forms of Azo Dyes: A Pulse Radiolysis Study

Sharma, Kiran K., O'Neill, Peter, Oakes, John, Batchelor, Stephen N., Madhava Rao, B. S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 390 KB

english, 2003

5

1,3-Cycloaddition of Ozone to Ethylene, Benzene, and Phenol: A Comparative ab Initio Study

Hendrickx, Marc F. A., Vinckier, Chris

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 163 KB

english, 2003

6

Controlling the Extent of Diradical Character by Utilizing Neighboring Group Interactions

Jung, Yousung, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 143 KB

english, 2003

7

Matrix Isolation of Electron Bombarded Gases Containing Fe(CO) 5 : An FTIR Absorption Study of Neutral and Anion Decomposition Products

Parnis, J. Mark, Thompson, Matthew G. K., Ashenhurst, Lisa M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 112 KB

english, 2003

8

Mass-Selected Ion Mobility Studies of the Isomerization of the Benzene Radical Cation and Binding Energy of the Benzene Dimer Cation. Separation of Isomeric Ions by Dimer Formation

Rusyniak, Mark, Ibrahim, Yehia, Alsharaeh, Edreese, Meot-Ner (Mautne, Michael, El-Shall, M. Samy

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 256 KB

english, 2003

9

Accurate 13 C and 15 N Chemical Shift and 14 N Quadrupolar Coupling Constant Calculations in Amino Acid Crystals: Zwitterionic, Hydrogen-Bonded Systems

Strohmeier, Mark, Stueber, Dirk, Grant, David M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 304 KB

english, 2003

10

Investigating the Dynamics of Carbanion Protonation by Means of Laser Flash Electron Photoinjection from an Electrode

Gamby, Jean, Hapiot, Philippe, Savéant, Jean-Michel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 206 KB

english, 2003

11

Theoretical Prediction of the Co−C Bond Strength in Cobalamins

Jensen, Kasper P., Ryde, Ulf

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 66 KB

english, 2003

12

Ab Initio Study of Spectral and Thermochemical Properties of 1 H -Phospholes

Delaere, David, Pham-Tran, Nguyen-Nguyen, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 499 KB

english, 2003

13

Direct Determination of Kinetic Rates from Single-Molecule Photon Arrival Trajectories Using Hidden Markov Models

Andrec, Michael, Levy, Ronald M., Talaga, David S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 148 KB

english, 2003

14

Characterization of the Giant Transient Dipole Generated by Photoinduced Electron Transfer in a Carotene−Porphyrin−Fullerene Molecular Triad

Smirnov, Sergei N., Liddell, Paul A., Vlassiouk, Ivan V., Teslja, Alexey, Kuciauskas, Darius, Braun, Charles L., Moore, Ana L., Moore, Thomas A., Gust, Devens

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 206 KB

english, 2003

15

An Ab Initio Study of the Potential Energy Surface of the Reaction CHCl 2+ + H 2 and Comparison with Experimental Data

Roithová, Jana, Hrušák, Jan, Herman, Zdenek

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

16

Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with Nitric Oxide. 2. Reaction Simulations

Barker, John R., Lohr, Lawrence L., Shroll, Robert M., Reading, Susan

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

17

A Direct Classical Trajectory Study of HCl Elimination from the 193 nm Photodissociation of Vinyl Chloride

Núñez, Emilio Martínez, Fernández-Ramos, Antonio, Vázquez, Saulo A., Aoiz, F. Javier, Bañares, Luis

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 208 KB

english, 2003

18

Generalized Graph Matrix, Graph Geometry, Quantum Chemistry, and Optimal Description of Physicochemical Properties

Estrada, Ernesto

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 185 KB

english, 2003

19

Ionization Dynamics of trans-Formanilide−H 2 O Complexes: A Direct ab Initio Dynamics Study

Tachikawa, Hiroto, Igarashi, Manabu, Ishibashi, Teruo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 359 KB

english, 2003

20

Structure of Solvated Fe(CO) 5 : FTIR Measurements and Density Functional Theory Calculations

Jiang, Yan, Lee, Taewoo, Rose-Petruck, Christoph G.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 394 KB

english, 2003

21

Theoretical Investigations into the Structural and Electronic Influences on the Hydrogen Bonding in Doped Polyaniline

Foreman, Joel P., Monkman, Andrew P.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 106 KB

english, 2003

22

Dynamics of Chemical and Charge-Transfer Reactions of Molecular Dications. IV. Proton Transfer and Reactions of Dication Isomers in the CHCl 2+ + D 2 System

Roithová, Jana, Žabka, Ján, Hrušák, Jan, Thissen, Roland, Herman, Zdenek

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 157 KB

english, 2003

23

Infrared Photodissociation Spectroscopy of Mass-Selected Al + (CO 2 ) n and Al + (CO 2 ) n Ar Clusters

Walters, R. S., Brinkmann, N. R., Schaefer, H. F., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 161 KB

english, 2003

24

Radiolytic Reactions of Monochloramine in Aqueous Solutions

Poskrebyshev, G. A., Huie, R. E., Neta, P.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 119 KB

english, 2003

25

Modeling the Organic Nitrate Yields in the Reaction of Alkyl Peroxy Radicals with Nitric Oxide. 1. Electronic Structure Calculations and Thermochemistry

Lohr, Lawrence L., Barker, John R., Shroll, Robert M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 51 KB

english, 2003

26

Local Orbitals for the Truncation of Inactive Space: Application to Magnetic Systems

Calzado, Carmen J., Evangelisti, Stefano, Maynau, Daniel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 150 KB

english, 2003

27

Theoretical Investigation of the Electronic States of Calcium Carbide, CaC

Papakondylis, Aristotle, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 125 KB

english, 2003

28

Theoretical Study of the CH 4 ·(H 2 O) 2 and CH 4 . H 5 O 2+ Complexes. Three-Hydrogen-Atoms Interaction

Kryachko, Eugene S., Zeegers-Huyskens, Thérèse

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 110 KB

english, 2003

29

Mercury and Reactive Halogens: The Thermochemistry of Hg + {Cl 2 , Br 2 , BrCl, ClO, and BrO}

Balabanov, Nikolai B., Peterson, Kirk A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 89 KB

english, 2003

30

Electric Polarization of Dilute Polar Solutions: Revised Treatment for Arbitrary Shaped Molecules

Vlassiouk, Ivan, Smirnov, Sergei

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 103 KB

english, 2003

31

Parallel-Tempering Monte Carlo Study of (H 2 O) n =6-9

Tharrington, Arnold N., Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 331 KB

english, 2003

32

Laser Photoelectron Spectroscopy and Dynamics of S 1p -Fluorotoluene

Bellm, Susan M., Whiteside, Paul T., Reid, Katharine L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 99 KB

english, 2003

33

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect

Blancafort, Lluís, Torrent-Sucarrat, Miquel, Luis, Josep M., Duran, Miquel, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 58 KB

english, 2003

34

Three-Fragment Counterpoise Correction of Potential Energy Curves for Proton-Transfer Reactions

Ponti, Alessandro, Mella, Massimo

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 135 KB

english, 2003

35

Spectroscopic Studies of the S 0 −S 1 Transition of Substituted 1-Aminonaphthalenes in a Supersonic Jet

Lahmani, Françoise, Zehnacker-Rentien, Anne, Coudert, Laurent H., Zachariasse, Klaas A.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 168 KB

english, 2003

36

Theoretical Study of NCO and RCCH (R = H, CH 3 , F, Cl, CN) [3 + 2] Cycloaddition Reactions

Chen, Hsin-Tsung, Ho, Jia-Jen

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 186 KB

english, 2003

37

Evaluation of Hydration Enthalpies of Monatomic Cations by Considering Both Long-Range and Short-Range Interactions

Ichieda, Nobuyuki, Kasuno, Megumi, Banu, Khaleda, Kihara, Sorin, Nakamatsu, Hirohide

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 102 KB

english, 2003

38

The Usefulness of Density Functional Theory To Describe the Tautomeric Equilibrium of 4,6-Dimethyl-2-mercaptopyrimidine in Solution

Martos-Calvente, Raul, de la Peña O'Shea, Victor. A., Campos-Martin, Jose M., Fierro, Jose L. G.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 509 KB

english, 2003

39

Modeling Kinetic Shifts and Competition in Threshold Collision-Induced Dissociation. Case Study: n -Butylbenzene Cation Dissociation

Muntean, Felician, Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 169 KB

english, 2003

40

Dynamics of Solvation of the Fluorescent State of Some Electron Donor−Acceptor Molecules in Room Temperature Ionic Liquids, [BMIM][(CF 3 SO 2 ) 2 N] and [EMIM][(CF 3 SO 2 ) 2 N]

Karmakar, Rana, Samanta, Anunay

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 151 KB

english, 2003