Volume 107; Issue 13

Journal of Physical Chemistry A

Volume 107; Issue 13

1

Group Additivity Methods in Terms of Response Reactions†

Fishtik, Ilie, Datta, Ravindra, Liebman, Joel F.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 90 KB

english, 2003

2

The Structure of Dilute Clusters of Methane and Water by ab Initio Quantum Mechanical Calculations

Ruckenstein, Eli, Shulgin, Ivan L., Tilson, Jeffrey L.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 226 KB

english, 2003

3

Use of ab Initio Calculations toward the Rational Design of Room Temperature Ionic Liquids

Turner, Elizabeth A., Pye, Cory C., Singer, Robert D.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 782 KB

english, 2003

4

Dynamics of Salol at Elevated Pressure

Casalini, R., Paluch, M., Roland, C. M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

5

Matrix Isolation Fourier Transform Infrared Spectroscopic and Density Functional Theoretical Studies of the Reactions of Chromium Atoms and Acetylene

Huang, Zhengguo, Zeng, Aihua, Dong, Jian, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 102 KB

english, 2003

6

QM/MM Molecular Dynamics Simulation of the Structure of Hydrated Fe(II) and Fe(III) Ions

Remsungnen, Tawun, Rode, Bernd M.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 77 KB

english, 2003

7

Trends in the Torsional Potentials of Methoxy and Trifluoromethoxy Groups: An ab Initio and Density Functional Study on the Structure of para-Substituted Pyridines and Pyridinium Cations

Klocker, Johanna, Karpfen, Alfred, Wolschann, Peter

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 99 KB

english, 2003

8

Empirical Determination of the Harmonic Force Constants in Benzene. 2. The C−H Stretch System

Rashev, Svetoslav

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 121 KB

english, 2003

9

A Dipole Interaction Model for the Molecular Second Hyperpolarizability

Jensen, Lasse, Sylvester-Hvid, Kristian O., Mikkelsen, Kurt V., Åstrand, Per-Olof

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 94 KB

english, 2003

10

Reactions of Cu + ( 1 S, 3 D) and Au + ( 1 S, 3 D) with CH 3 Br

Taylor, William S., May, Jody C., Lasater, Aimee S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 134 KB

english, 2003

11

Electronic and Vibrational Properties of Porphycene Anions

Gulam, Rabbani M., Matsushita, Toshio, Teraoka, Junji

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 158 KB

english, 2003

12

Rates and Products of the Dissociative Recombination of C 3 H 7+ in Low-Energy Electron Collisions

Ehlerding, Anneli, Arnold, Susan T., Viggiano, A. A., Kalhori, Shirzad, Semaniak, Jacek, Derkatch, Alik M., Rosén, S., af Ugglas, Magnus, Larsson, Mats

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 77 KB

english, 2003

13

Theoretical Study on the Mechanism of the Reaction of CH 4 + MgO

Hu, Chang-Wei, Yang, Hua-Qing, Wong, Ning-Bew, Chen, Yao-Qiang, Gong, Mao-Chu, Tian, An-Min, Li, Can, Li, Wai-Kee

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 169 KB

english, 2003

14

Spin−Orbit Coupling Effect and Intramolecular Orbital Interactions: Penning Ionization of CH 2 BrCl, CHBrCl 2 , and CH 2 BrCN by Collision with He*(2 3 S) Metastable Atoms

Tian, Shan Xi, Kishimoto, Naoki, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 284 KB

english, 2003

15

Kinetics of the OH + Methyl Vinyl Ketone and OH + Methacrolein Reactions at Low Pressure

Chuong, Bao, Stevens, Philip S.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 111 KB

english, 2003

16

Coupled Cluster CCSD(T) Calculations of Equilibrium Geometries, Anharmonic Force Fields, and Thermodynamic Properties of the Formyl (HCO) and Isoformyl (COH) Radical Species

Marenich, Aleksandr V., Boggs, James E.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 75 KB

english, 2003

17

Spectroscopic and Kinetic Investigation of Methylene Amidogen by Cavity Ring-Down Spectroscopy

Nizamov, Boris, Dagdigian, Paul J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 120 KB

english, 2003

18

Similarity of Sensitivity Functions of Reaction Kinetic Models

Zsély, István Gy., Zádor, Judit, Turányi, Tamás

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 589 KB

english, 2003

19

The NH 3 Mass Accommodation Coefficient for Uptake onto Sulfuric Acid Solutions

Hanson, D., Kosciuch, E.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 166 KB

english, 2003

20

Low-Energy Structures of (C 6 H 6 ) 13 as Determined by Low-Temperature Monte Carlo Simulations Using Several Potential Energy Surfaces

Easter, David C.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 178 KB

english, 2003

21

Alkaline Hydrolysis of Amide Bonds: Effect of Bond Twist and Nitrogen Pyramidalization

Lopez, Xabier, Mujika, Jon Iñaki, Blackburn, G. Michael, Karplus, Martin

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 400 KB

english, 2003

22

An Investigation of the Reactivity of OH with Fluoroethanes: CH 3 CH 2 F (HFC-161), CH 2 FCH 2 F (HFC-152), and CH 3 CHF 2 (HFC-152a)

Kozlov, Sergey N., Orkin, Vladimir L., Kurylo, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 152 KB

english, 2003

23

Products of the Gas-Phase Reaction of O 3 with Cyclohexene

Aschmann, Sara M., Tuazon, Ernesto C., Arey, Janet, Atkinson, Roger

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 160 KB

english, 2003

24

Mechanism of Photosensitized Generation of Singlet Oxygen during Oxygen Quenching of Triplet States and the General Dependence of the Rate Constants and Efficiencies of O 2 ( 1 Σ g+ ), O 2 ( 1 Δ g ), and O 2 ( 3 Σ g- ) Formation on Sensitizer Triplet State Energy and Oxidation Potential

Schweitzer, Claude, Mehrdad, Zahra, Noll, Astrid, Grabner, Erich-Walter, Schmidt, Reinhard

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 274 KB

english, 2003

25

Quantification and Optimization of Dynamic Kinetic Resolution

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 202 KB

english, 2003

26

Theoretical Study of Metal−Ligand Bonds in Pb(II) Porphyrins

Yamaki, Takayoshi, Nobusada, Katsuyuki

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 117 KB

english, 2003

27

Negative Ion Formation in Sodium Chloride TrimerAn ab Initio Study

Anusiewicz, Iwona, Skurski, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 101 KB

english, 2003

28

Enhanced Uptake of PAHs by Organic-Coated Aqueous Surfaces

Mmereki, Baagi T., Chaudhuri, Sri R., Donaldson, D. J.

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 92 KB

english, 2003

29

The Internal Energy of Neutral Ethylene Glycol Molecules Created in the Laser Vaporization of Aerosol Particles

Woods,, Miller, Roger E., Baer, Tomas

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 125 KB

english, 2003

30

Differentiation of Cation−π Bonding from Cation−π Intermolecular Interactions: A Quantum Chemistry Study Using Density-Functional Theory and Morokuma Decomposition Methods

Zhu, Weiliang, Tan, Xiaojian, Shen, Jianhua, Luo, Xiaomin, Cheng, Feng, Mok, Puah Chum, Ji, Ruyun, Chen, Kaixian, Jiang, Hualiang

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 272 KB

english, 2003

31

Theoretical Study of Ultrafast Photoinduced Electron Transfer Processes in Mixed-Valence Systems

Wang, Haobin, Thoss, Michael

Journal:

Journal of Physical Chemistry A

Year:

2003

Language:

english

File:

PDF, 177 KB

english, 2003

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