Volume 106; Issue 37

Journal of Physical Chemistry A

Volume 106; Issue 37

1

Overtone-Induced Chemistry of Trifluoroacetic Acid: An Experimental and Theoretical Study

Reynard, Linda M., Donaldson, D. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 118 KB

english, 2002

2

Internal Rotation of Amino and Nitro Groups in TATB: MP2 Versus DFT (B3LYP)

Manaa, M. Riad, Gee, Richard H., Fried, Laurence E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 68 KB

english, 2002

3

Microsolvation of Hg and Hg 2+ : Energetics of Hg·H 2 O, Hg 2+ ·H 2 O and HgOH +

Soldán, Pavel, Lee, Edmond P. F., Wright, Timothy G.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 94 KB

english, 2002

4

The First Singlet (n,π) and (π,π) Excited States of the Hydrogen-Bonded Complex between Water and Pyridine

Cai, Zheng-Li, Reimers, Jeffrey R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 117 KB

english, 2002

5

Preferential Solvation of a Hydrophobic Probe in Binary Mixtures Comprised of a Nonprotic and a Hydroxylic Solvent: A View of Solute−Solvent and Solvent−Solvent Interactions

Silva, Marcos A. do R., da Silva, Domingas C., Machado, Vanderlei G., Longhinotti, Elisane, Frescura, Vera L. A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

6

A Study of the Recombination of IO with NO 2 and the Stability of INO 3 : Implications for the Atmospheric Chemistry of Iodine

Allan, B. J., Plane, J. M. C.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 152 KB

english, 2002

7

Ab Initio Calculations on Al 2 N 4 and AlN n ( n = 4 to 7): Potential Precursors of High Energy Density Materials

Lee, Edmond P. F., Dyke, John M., Claridge, Rob P.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 614 KB

english, 2002

8

A DFT Study on Intramolecular Hydrogen Bonding in 2-Substituted Phenols: Conformations, Enthalpies, and Correlation with Solute Parameters

Korth, Hans-Gert, de Heer, Martine I., Mulder, Peter

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 138 KB

english, 2002

9

Molecular Mechanics (MM4) Studies of Carboxylic Acids, Esters, and Lactones

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 150 KB

english, 2002

10

Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins

Himo, Fahmi, Noodleman, Louis, Blomberg, Margareta R. A., Siegbahn, Per E. M.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 69 KB

english, 2002

11

Structural, Rotational, Vibrational, and Electronic Properties of Carbon Cluster Anions C n - ( n = 3−13)

Giuffreda, M. G., Deleuze, M. S., François, J.-P.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 675 KB

english, 2002

12

Do Cooperative Proton−Hydride Interactions Explain the Gas−Solid Structural Difference of BH 3 NH 3 ?

Merino, Gabriel, Bakhmutov, Vladimir I., Vela, Alberto

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 194 KB

english, 2002

13

Ab Initio and Improved Empirical Potentials for the Calculation of the Anharmonic Vibrational States and Intramolecular Mode Coupling of N -Methylacetamide

Gregurick, Susan K., Chaban, Galina M., Gerber, R. Benny

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 691 KB

english, 2002

14

Ethylene Glycol Ions Dissociate by Tunneling through an H-Atom Transfer Barrier: A DFT and TPEPICO Study

Li, Yue, Baer, Tomas

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 159 KB

english, 2002

15

A Possible Reinterpretation of the Photoelectron Spectra of [CCl 2 ] -• , [CBr 2 ] -• , and [CI 2 ] -• : A Role for Quartet Isodihalocarbene or Dihalocarbene Radical Anions?

McKee, Michael L., Michl, Josef

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 67 KB

english, 2002

16

Coherent Anti-Stokes Raman Scattering Correlation Spectroscopy: Probing Dynamical Processes with Chemical Selectivity

Cheng, Ji-xin, Potma, Eric O., Xie, Sunney X.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 148 KB

english, 2002

17

Reductive Dechlorination of Trichloroethylene: A Computational Study

Nonnenberg, Christel, van der Donk, Wilfred A., Zipse, Hendrik

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 155 KB

english, 2002

18

Light-Induced Electron Spin Polarization of a Weakly Coupled Triplet−Doublet Spin Pair in a Covalently Linked Porphyrin Dimer

van der Est, Art, Asano-Someda, Motoko, Ragogna, Paul, Kaizu, Youkoh

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 183 KB

english, 2002

19

An Infrared Study of π-Hydrogen Bonds in Micro-solvated Phenol: OH Stretching Vibrations of Phenol−X (X = C 6 H 6 , C 2 H 4 , and C 2 H 2 ) Clusters in the Neutral and Cationic Ground States

Fujii, Asuka, Ebata, Takayuki, Mikami, Naohiko

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 135 KB

english, 2002

20

Quantum Chemical Model of an S N 2 Reaction in a Microwave Field

Kalhori, Shirzad, Minaev, Boris, Stone-Elander, Sharon, Elander, Nils

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 184 KB

english, 2002

21

On the Reactions of Ca n + , Sr n + , and Ba n + with Water and Alcohols

Mikhailov, Victor A., Akibo-Betts, Glen, Stace, Anthony J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 183 KB

english, 2002

22

Study of the Self-Association of Alcohols by Near-Infrared Spectroscopy and Multivariate 2D Techniques

Stordrange, Laila, Christy, Alfred A., Kvalheim, Olav M., Shen, Hailin, Liang, Yi-zeng

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 248 KB

english, 2002

23

Organometallic Precursors for the Formation of GaN by MOCVD: Structural Characterization of (CH 3 ) 3 GaNH(CH 2 CH 3 ) 2 by Gas-Phase Electron Diffraction and ab Initio Molecular Orbital Calculations

Aarset, Kirsten, Beer, Carolyn E., Hagen, Kolbjørn, Page, Elizabeth M., Rice, David A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 98 KB

english, 2002

24

Tuning Spin-State Preference by Substituents: A Case Study of Thianthrene Dication

Ito, Akihiro, Ino, Haruhiro, Ichiki, Hidehisa, Tanaka, Kazuyoshi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 109 KB

english, 2002

25

2001, Volume 105A C 5 H 4 : Pyramidane and Its Low-Lying Isomers.

Kenny, Joseph P., Krueger, Karl M., Rienstra-Kiracofe, Jonathan C., Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 6 KB

english, 2002

26

Periodic-Orbit Analysis of Coherent Electron-Transfer Femtosecond Experiments

Dilthey, Stefan, Stock, Gerhard

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 319 KB

english, 2002

27

Conformations and Zero-Field Splittings in the Lowest Excited Triplet States of m eta - and p ara -Polyphenyl Molecules

Higuchi, Jiro, Hayashi, Kazuyoshi, Yagi, Mikio, Kondo, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 187 KB

english, 2002

28

A Singlet Oxygen Image with 2.5 μm Resolution

Andersen, Lars Klembt, Gao, Zhan, Ogilby, Peter R., Poulsen, Lars, Zebger, Ingo

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 318 KB

english, 2002

29

Electronic Spectrum of Tin Oxide: MRDCI Study

Giri, Dipankar, Buenker, Robert J., Das, Kalyan Kumar

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 152 KB

english, 2002

30

Practical Approaches To Construct RS-HDMR Component Functions

Li, Genyuan, Wang, Sheng-Wei, Rabitz, Herschel

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 362 KB

english, 2002

31

Phototautomerism in Uracil: A Quantum Chemical Investigation

Shukla, M. K., Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 184 KB

english, 2002

32

Through Space Coupling and Fermi Resonances in Neopentane- d 0 , - d 6 , - d 9 , and Tetramethylsilane

Petryk, Michael W. P., Henry, Bryan R.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 143 KB

english, 2002

33

Gas-Phase Reactions of Chlorine Atoms and ClO Radicals with Dimethyl Sulfide. Rate Coefficients and Temperature Dependences

Díaz-de-Mera, Y., Aranda, A., Rodríguez, D., López, R., Cabañas, B., Martínez, E.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 111 KB

english, 2002

34

Supersonic Jet Studies on the Photophysics of Substituted Benzenes and Naphthalenes

Jiang, Shuo, Levy, Donald H.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 235 KB

english, 2002

35

Threshold Collision-Induced Dissociation Determination and Molecular Orbital Calculations of the Binding Energies of Sodium and Silver Ions to Small Nitrogen-Containing Ligands

El Aribi, Houssain, Rodriquez, Christopher F., Shoeib, Tamer, Ling, Yun, Hopkinson, Alan C., Siu, K. W. Michael

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 132 KB

english, 2002

36

Solvation Statics and Dynamics of Coumarin 153 in Hexane−Propionitrile Solvent Mixtures

Molotsky, Tatiana, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 98 KB

english, 2002

37

Molecular Structure of Nicotine As Studied by Gas Electron Diffraction Combined with Theoretical Calculations

Takeshima, Tsuguhide, Fukumoto, Risaku, Egawa, Toru, Konaka, Shigehiro

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 144 KB

english, 2002

38

Formation of CO in the Reaction of Oxygen Atoms with CH 3 : Reaction over a Barrier but Not through a Saddle Point

Knyazev, Vadim D.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 330 KB

english, 2002

39

Solvation of Sulfur-Centered Cations and Anions in Acetonitrile

Brinck, Tore, Carlqvist, Peter, Holm, Allan Hjarbæk, Daasbjerg, Kim

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 93 KB

english, 2002

40

Anti-Stokes Raman Study of Vibrational Cooling Dynamics in the Primary Photochemistry of Rhodopsin

Kim, Judy E., Mathies, Richard A.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 188 KB

english, 2002

41

An Optical and Theoretical Investigation of the Ultrafast Dynamics of a Bisthienylethene-Based Photochromic Switch

Hania, P. R., Telesca, R., Lucas, L. N., Pugzlys, A., van Esch, J., Feringa, B. L., Snijders, J. G., Duppen, K.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 264 KB

english, 2002

42

Influence of Polymer Matrices on the Photophysical Properties of UV Absorbers

Stein, Martin, Keck, Juergen, Waiblinger, Frank, Fluegge, Anja P., Kramer, Horst E. A., Hartschuh, Achim, Port, Helmut, Leppard, David, Rytz, Gerhard

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 6 KB

english, 2002

43

A Theoretical Study of the Dynamics of the S + c -C 3 H Reaction

Flores, J. R., Martínez-Núñez, E., Vázquez, S. A., Gómez, F. J.

Journal:

Journal of Physical Chemistry A

Year:

2002

Language:

english

File:

PDF, 133 KB

english, 2002

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