Volume 106; Issue 6

Journal of Physical Chemistry A

Volume 106; Issue 6

1

Isomerization of 2,3-Dihydrofuran and 5-Methyl-2,3-dihydrofuran: Quantum Chemical and Kinetics Calculations

Dubnikova, Faina, Lifshitz, Assa

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 219 KB

english, 2002

2

Self-Association of Formamide in Carbon Tetrachloride Solutions: An Experimental and Quantum Chemistry Vibrational and Thermodynamic Study

Gómez Marigliano, A. C., Varetti, E. L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

3

Structure of a Metal Ion Binding Site in β-Lactamase: Quantum Mechanical Study of the Influence of Hydrogen-Bonding Network and Backbone Constraints

Olsen, Lars, Antony, Jens, Hemmingsen, Lars, Mikkelsen, Kurt V.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 103 KB

english, 2002

4

Density Functional Theory Study for the Cycloaddition of 1,3-Butadienes with Dimethyl Acetylenedicarboxylate. Polar Stepwise vs Concerted Mechanisms

Domingo, Luis R., Arnó, Manuel, Contreras, Renato, Pérez, Patricia

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 171 KB

english, 2002

5

A Flexible All-Atom Model of Dimethyl Sulfoxide for Molecular Dynamics Simulations

Strader, Matthew L., Feller, Scott E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 80 KB

english, 2002

6

Electroabsorption Spectroscopic Studies of Dipolar Ruthenium(II) Complexes Possessing Large Quadratic Nonlinear Optical Responses

Coe, Benjamin J., Harris, James A., Brunschwig, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 115 KB

english, 2002

7

Absolute Rate Constants for Collisional Vibrational Relaxation in Dense Vibrational Regions of S 1p -Difluorobenzene †

Stone, Todd A., Parmenter, Charles S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 100 KB

english, 2002

8

On the Nature of C−Li Bonding in Lithiated Hydrocarbons and Lithiocarbons

Ponec, R., Roithová, J., Gironés, X., Lain, L., Torre, A., Bochicchio, R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 75 KB

english, 2002

9

Chemical Reactions of Nitrogen Oxides on the Surface of Oxide, Carbonate, Soot, and Mineral Dust Particles: Implications for the Chemical Balance of the Troposphere

Grassian, V. H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 315 KB

english, 2002

10

Energy, Enthalpy, and Volume Change of Hydrogen-Bond Formation in Large, Charged, Water Vapor Clusters, H + (H 2 O) c , Determined from Mass Spectral Distributions

Walrafen, G. E., Chu, Y. C., Carlon, H. R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 48 KB

english, 2002

11

Infrared Spectra of Size Selected Cl - −(D 2 ) n and F - −(D 2 ) n Anion Clusters

Wild, D. A., Weiser, P. S., Loh, Z. M., Bieske, E. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 76 KB

english, 2002

12

Evaluation of Electronic Coupling in a Donor-Bridge-Acceptor Molecule: A Fluorescence Polarization Anisotropy Investigation

Cooley, Laura F., Han, Hai, Zimmt, Matthew B.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 129 KB

english, 2002

13

Propagation Failure in an Array of Oregonator Cells and Irreversible Thermodynamics of an Assembly of Discrete Systems

Barragán, Daniel, Eu, Byung Chan

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

14

A High-Level Theoretical Study on the Gas-Phase Identity Methyl Transfer Reactions

Lee, Ikchoon, Kim, Chang Kon, Sohn, Chang Kook, Li, Hong Guang, Lee, Hai Whang

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 76 KB

english, 2002

15

Kinetics of the Gas-Phase Reaction of Some Unsaturated Alcohols with the Nitrate Radical

Noda, Jun, Nyman, Gunnar, Langer, Sarka

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 78 KB

english, 2002

16

Semiclassical Assignment of the Vibrational Spectrum of N 2 O

Waalkens, Holger, Jung, Christof, Taylor, Howard S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 454 KB

english, 2002

17

Negative Ion Chemistry of Ozone in the Gas Phase

Williams, Skip, Campos, Meghann F., Midey, Anthony J., Arnold, Susan T., Morris, Robert A., Viggiano, Albert A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 75 KB

english, 2002

18

Absolute Heat of Formation and Singlet−Triplet Splitting for HCCN

Poutsma, John C., Upshaw, Stephanie D., Squires, Robert R., Wenthold, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 73 KB

english, 2002

19

Measuring Intramolecular Charge Transfer via Coherent Generation of THz Radiation

Beard, Matthew C., Turner, Gordon M., Schmuttenmaer, Charles A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 74 KB

english, 2002

20

Phosphorus NMR Chemical Shifts with Self-Interaction Free, Gradient-Corrected DFT

Patchkovskii, Serguei, Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 133 KB

english, 2002

21

First Spectroscopic Observation of Gas-Phase HOONO

Nizkorodov, Sergey A., Wennberg, Paul O.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 64 KB

english, 2002

22

Theoretical Study on the Structure, Stability, and Tautomerism of 2-Aza-21-carba-23-X(thia or oxa)-Porphyrin Isomers

Joo, Youngdae, Baeck, Kyoung K., Lee, Chang-Hee

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 141 KB

english, 2002

23

A New Cluster Pair Method of Determining Absolute Single Ion Solvation Energies Demonstrated in Water and Applied to Ammonia

Tuttle, Thomas R., Malaxos, Syd, Coe, James V.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

24

Orientation Dependence in C 60 Surface-Impact Collisions

Tang, Qi-Heng, Runge, Keith, Cheng, Hai-Ping, Harris, Frank E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 56 KB

english, 2002

25

Photodissociation of ClONO 2 at 235 nm: Final Product Yields and Energy Partitioning

Zou, Peng, Park, Jiho, Schmitz, Bridget A., Nguyen, Trieu, North, Simon W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 85 KB

english, 2002

26

Effects of Vibrational Frequency Correlations on Two-Dimensional Infrared Spectra †

Ge, Nien-Hui, Zanni, Martin T., Hochstrasser, Robin M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 795 KB

english, 2002

27

Rate Constants for the Gas-Phase Reactions of Silylene with Methanol, Deuterated Methanol, and Water

Alexander, Ula N., King, Keith D., Lawrance, Warren D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 103 KB

english, 2002

28

G3(MP2) Calculations of Enthalpies of Hydrogenation, Isomerization, and Formation of [3]-Radialene and Related Compounds

Rogers, Donald W., McLafferty, Frank J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 72 KB

english, 2002

29

Theoretical Investigation of 19 F NMR Chemical Shielding of Alkaline-Earth-Metal and Alkali-Metal Fluorides

Cai, Shu-Hui, Chen, Zhong, Wan, Hui-Lin

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 69 KB

english, 2002

30

Adsorption of Atmospheric Gases at the Air−Water Interface. 4: The Influence of Salts

Demou, Evangelia, Donaldson, D. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 79 KB

english, 2002

31

A Theoretical Investigation of Excited-State Properties of the Adenine−Uracil Base Pair

Shukla, M. K., Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 84 KB

english, 2002

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