Volume 106; Issue 7

Journal of Physical Chemistry A

Volume 106; Issue 7

1

Properties of C−C Bonds in n-Alkanes: Relevance to Cracking Mechanisms

Hunter, Ken C., East, Allan L. L.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 165 KB

english, 2002

2

Electron Transfer Properties of Singlet Oxygen and Promoting Effects of Scandium Ion

Fukuzumi, Shunichi, Fujita, Shunsuke, Suenobu, Tomoyoshi, Yamada, Hiroko, Imahori, Hiroshi, Araki, Yasuyuki, Ito, Osamu

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

3

Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods

Klicić, Jasna J., Friesner, Richard A., Liu, Shi-Yi, Guida, Wayne C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 63 KB

english, 2002

4

MD Simulation Studies of Selective Solvation in Methanol−Water Mixtures: An Effect of the Charge Density of a Solute

Hawlicka, Ewa, Swiatla-Wojcik, Dorota

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 130 KB

english, 2002

5

Magnetic Properties of Organic Molecular Crystals via an Algebraic Heisenberg Hamiltonian. Applications to WILVIW, TOLKEK, and KAXHAS Nitronyl Nitroxide Crystals

Deumal, Mercè, Bearpark, Michael J., Novoa, Juan J., Robb, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 854 KB

english, 2002

6

The Hydration Free Energy of Aqueous Na + and Cl - at High Temperatures Predicted by ab Initio/Classical Free Energy Perturbation: 973 K with 0.535 g/cm 3 and 573 K with 0.725 g/cm 3

Liu, Wenbin, Sakane, Shinichi, Wood, Robert H., Doren, Douglas J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 94 KB

english, 2002

7

Solvation of the Cl - ·H 2 O Complex in CCl 4 Clusters: The Effect of Solvent-Mediated Charge Redistribution on the Ionic H-Bond

Robertson, William H., Weddle, Gary H., Kelley, Jude A., Johnson, Mark A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 72 KB

english, 2002

8

Proton Transfer in Anthocyanins and Related Flavylium Salts. Determination of Ground-State Rate Constants with Nanosecond Laser Flash Photolysis

Maçanita, Antonio L., Moreira,, Paulo F., Lima, João C., Quina, Frank H., Yihwa, Chang, Vautier-Giongo, Carolina

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 108 KB

english, 2002

9

Relative Stabilities of Three Low-Energy Tautomers of Cytosine: A Coupled Cluster Electron Correlation Study

Fogarasi, Géza

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

10

Conformational Analysis of Oligothiophenes and Oligo(thienyl)furans by Use of a Combined Molecular Dynamics/NMR Spectroscopic Protocol

Diaz-Quijada, Gerardo A., Weinberg, Noham, Holdcroft, Steven, Pinto, B. Mario

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 617 KB

english, 2002

11

Sampling Phase Space by a Combined QM/MM ab Initio Car−Parrinello Molecular Dynamics Method with Different (Multiple) Time Steps in the Quantum Mechanical (QM) and Molecular Mechanical (MM) Domains

Woo, Tom K., Margl, Peter, Blöchl, Peter E., Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 182 KB

english, 2002

12

Thermochemistry, Reaction Paths, and Kinetics on the Hydroperoxy-Ethyl Radical Reaction with O 2 : New Chain Branching Reactions in Hydrocarbon Oxidation

Bozzelli, Joseph W., Sheng, Chad

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 106 KB

english, 2002

13

Uptake of HCl(g) and HBr(g) on Ethylene Glycol Surfaces as a Function of Relative Humidity and Temperature

Li, Y. Q., Zhang, H. Z., Davidovits, P., Jayne, J. T., Kolb, C. E., Worsnop, D. R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

14

Studies of the Excited State Dynamics of N 2 O 2 by Dissociative Photodetachment of N 2 O 2-

Li, Runjun, Continetti, Robert E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 91 KB

english, 2002

15

Long-lived Gas-phase Dianions Containing Tetrahedrally Coordinated Oxygen Atoms: O(BN) and O(C 2 )

Dreuw, Andreas, Schweinsberg, Heike, Cederbaum, Lorenz S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 49 KB

english, 2002

16

Measuring Heterogeneous Uptake Coefficients of Gases on Solid Particle Surfaces with a Knudsen Cell Reactor: Complications Due to Surface Saturation and Gas Diffusion into Underlying Layers

Li, P., Al-Abadleh, H. A., Grassian, V. H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 119 KB

english, 2002

17

Influencing Strong Field Excitation Dynamics through Molecular Structure

Moore, Noel P., Markevitch, Alexei N., Levis, Robert J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 82 KB

english, 2002

18

Photodecarboxylation Study of Carboxy-Substituted N -Alkylphthalimides in Aqueous Solution: Time Resolved UV−Vis Spectroscopy and Conductometry

Görner, Helmut, Oelgemöller, Michael, Griesbeck, Axel G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 115 KB

english, 2002

19

Measurement of Radical Quantum Yields from Formaldehyde Photolysis between 269 and 339 nm

Smith, Geoffrey D., Molina, Luisa T., Molina, Mario J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 102 KB

english, 2002

20

Infrared Spectra and Density Functional Calculations for Early First-Row Transition Metal Nitrosyls in Solid Neon

Andrews, Lester, Wang, Xuefeng

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 107 KB

english, 2002

21

Vibrational Analysis of Methylcobalamin

Andruniow, Tadeusz, Zgierski, Marek Z., Kozlowski, Pawel M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 137 KB

english, 2002

22

Atom Scrambling of Linear C 5 in the Gas Phase: a Joint Experimental and Theoretical Study

Dua, Suresh, Bowie, John H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 95 KB

english, 2002

23

Field-Modulating Modes of Solvents for Describing Electrostatic Intermolecular Vibrational Interactions in Solution

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 75 KB

english, 2002

24

Study of the Bray−Liebhafsky Reaction by On-Line Mass Spectrometry

Láňová, Barbora, Vřešt'ál, Jan

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 87 KB

english, 2002

25

N -Amination of Peptides: A Theoretical Study

Alemán, Carlos

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 150 KB

english, 2002

26

Theoretical Calculations and Infrared Absorption Spectra of ap - and sp -Methyl Vinyl Ketone in Solid Ar

Sankaran, K., Lee, Yuan-Pern

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 63 KB

english, 2002

27

State-to-State Differential Cross Sections by Velocity Mapping for Rotational Excitation of CO by Ne

Lorenz, K. Thomas, Chandler, David W., McBane, George C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 564 KB

english, 2002

28

Ab Initio Quantum Chemical Study of the Coordination Preferences and Catalytic Role of Cu + Ions in the Dehydration Reactions of Hydroxyformaldoxime Conformers and the Oxidation of HCN to Hydroxyformaldoxime by Hydrogen Peroxide

Pantazis, Dimitrios A., Tsipis, Athanassios C., Tsipis, Constantinos A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 488 KB

english, 2002

29

Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution

Bradforth, Stephen E., Jungwirth, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 639 KB

english, 2002

30

Ultrafast Electron Transfer in the [Co(Cp) 2 |V(CO) 6 ] Radical Pair

Marin, Timothy W., Homoelle, Bradley J., Spears, Kenneth G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 169 KB

english, 2002

31

Monitoring of the Heterogroup Twisting Dynamics in Phenol Type Molecules via Different Characteristic Free-Electron-Transfer Products

Brede, Ortwin, Hermann, Ralf, Naumann, Wolfgang, Naumov, Sergej

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 139 KB

english, 2002

32

Matrix Isolation Study of the Reaction of CrCl 2 O 2 with NH 3 : Synthesis and Characterization of ClCr(O) 2 NH 2

Anderson, Susan R., Ault, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 65 KB

english, 2002

33

Investigation of Barriers To Conformational Interchange in Oligothiophenes and Oligo(Thienyl)furans

Diaz-Quijada, Gerardo A., Weinberg, Noham, Holdcroft, Steven, Pinto, B. Mario

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 385 KB

english, 2002

34

The Mechanism of Surface Electron Ejection by Laser Excited Metastable Molecules

Altunata, S., Cunningham, K. L., Canagaratna, M., Thom, R., Field, R. W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 119 KB

english, 2002

35

Theoretical Study of the Dipole-Bound Excited States of I - (H 2 O) 4

Vila, Fernando D., Jordan, Kenneth D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 120 KB

english, 2002

36

Vibrational Coherence Due to Promoting Mode Activity in the Relaxation Dynamics of the Class III Mixed-Valence Molecule [Ru 2 TIEDCl 4 ] +

Marin, Timothy W., Homoelle, Bradley J., Spears, Kenneth G., Hupp, Joseph T., Spreer, Larry O.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 142 KB

english, 2002

37

An ab Initio Study of the Interaction of SCN - with a Silver Electrode: The Prediction of Vibrational Frequencies

Tielens, F., Saeys, M., Tourwé, E., Marin, G. B., Hubin, A., Geerlings, P.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 82 KB

english, 2002

38

A Generalized-Born Solvation Model for Macromolecular Hybrid-Potential Calculations

Pellegrini, Eric, Field, Martin J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 464 KB

english, 2002

39

Mechanism of the Reaction C 2 H 5 + O 2 from 298 To 680 K

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 140 KB

english, 2002

40

An Ab Initio Investigation of the Ground and Excited Electronic State Properties of a Series of Bromine- and Iodine-Containing Singlet Carbenes

Drake, Sheryl A., Standard, Jean M., Quandt, Robert W.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

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