Volume 103; Issue 48

Journal of Physical Chemistry A

Volume 103; Issue 48

1

When Gold Is Not Noble: Nanoscale Gold Catalysts

Sanchez, A., Abbet, S., Heiz, U., Schneider, W.-D., Häkkinen, H., Barnett, R. N., Landman, Uzi

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 334 KB

english, 1999

2

Quantum Yield Switching of Fluorescence by Selectively Bridging Single and Double Bonds in Chalcones: Involvement of Two Different Types of Conical Intersections

Rurack, Knut, Dekhtyar, Marina L., Bricks, Julia L., Resch-Genger, Ute, Rettig, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 206 KB

english, 1999

3

Computer Simulation Study of the Density and Temperature Dependence of Fundamental and Overtone Vibrational Dephasing in Nitrogen: Interplay between Different Mechanisms of Dephasing

Gayathri, N., Bagchi, B.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 279 KB

english, 1999

4

Isomerism and Novel Magnetic Order in Mn 13 Cluster

Nayak, S. K., Nooijen, M., Jena, P.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 131 KB

english, 1999

5

Intramolecular Electron Hopping in Double Carbazole Molecules Studied by the Fluorescence-Detected Magnetic Field Effect

Petrov, N. Kh., Alfimov, M. V., Budyka, M. F., Gavrishova, T. N., Staerk, H.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 45 KB

english, 1999

6

Infrared Spectral, Structural, and Conformational Studies of Zwitterionic l -Tryptophan

Cao, Xiaolin, Fischer, Gad

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 103 KB

english, 1999

7

Ground-State Proton-Transfer Tautomer of the Salicylate Anion

Friedrich, D. M., Wang, Z., Joly, A. G., Peterson, K. A., Callis, P. R.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 151 KB

english, 1999

8

A Critical Validation of Density Functional and Coupled-Cluster Approaches for the Calculation of EPR Hyperfine Coupling Constants in Transition Metal Complexes

Munzarová, Markéta, Kaupp, Martin

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 256 KB

english, 1999

9

Binding Free Energy and Extraction Selectivity Calculations of Anisole and Phenanthroline Spherands

Vacek, Jaroslav, Kollman, Peter A.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 108 KB

english, 1999

10

Experimental and Theoretical Study of the Spin−Spin Coupling Tensors in Methylsilane

Kaski, Jaakko, Lantto, Perttu, Rantala, Tapio T., Schroderus, Jyrki, Vaara, Juha, Jokisaari, Jukka

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 101 KB

english, 1999

11

Solvation of Cu 2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory

Bérces, Attila, Nukada, Tomoo, Margl, Peter, Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 173 KB

english, 1999

12

Infrared Ion Dip Spectroscopy of a Noradrenaline Analogue: Hydrogen Bonding in 2-Amino-1-phenylethanol and Its Singly Hydrated Complex

Graham, Richard J., Kroemer, Romano T., Mons, Michel, Robertson, Evan G., Snoek, Lavina C., Simons, John P.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 98 KB

english, 1999

13

Pyrene Photochemistry in Solid n -Alkane Matrices: Comparisons with Liquid-Phase Reactions

Zimerman, Oscar E., Weiss, Richard G.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 187 KB

english, 1999

14

Molecular Structure of Dimethyl Sulfoxide in DMSO-Intercalated Kaolinites at 298 and 77 K

Frost, Ray L., Kristof, Janos, Horvath, Erzsebet, Kloprogge, J. Theo

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 99 KB

english, 1999

15

Infrared and Ultraviolet Spectroscopy of Water-Containing Clusters of Indole, 1-Methylindole, and 3-Methylindole

Carney, Joel R., Zwier, Timothy S.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 233 KB

english, 1999

16

Atmospheric Lifetimes and Global Warming Potentials of Hydrofluoroethers: Reactivity toward OH, UV Spectra, and IR Absorption Cross Sections

Orkin, Vladimir L., Villenave, Eric, Huie, Robert E., Kurylo, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 164 KB

english, 1999

17

Transferable ab Initio Intermolecular Potentials. 1. Derivation from Methanol Dimer and Trimer Calculations

van Duijneveldt, Frans B., van Duijneveldt-van de Rijdt, Jeanne G. C. M., van Eijck, Bouke P.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 153 KB

english, 1999

18

Classical Trajectory Calculations of Collision Energy Dependence of Partial Penning Ionization Cross Sections for He * (2 3 S) + CH 3 CN → He + CH 3 CN + + e -

Ogawa, Tetsuji, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 136 KB

english, 1999

19

Electronic Spectra of the Carbon Chain Anions C 2 n -1 H - ( n = 5−8) in the Gas Phase

Tulej, M., Güthe,, Schnaiter, M., Pachkov, M. V., Kirkwood, D. A., Maier, J. P., Fischer, G.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 59 KB

english, 1999

20

Classical Dynamics Study of the Unimolecular Decomposition of CH 3 SH +

Martínez-Núñez, Emilio, Vázquez, Saulo A.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 108 KB

english, 1999

21

ZEKE and Hole-Burning Spectroscopy of the Rotational Isomers of Resorcinol·CO

Geppert, Wolf D., Dessent, Caroline E. H., Müller-Dethlefs, Klaus

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 95 KB

english, 1999

22

Investigation of the Heterogeneous Reactivity of HCl, HBr, and HI on Ice Surfaces

Barone, Stephen B., Zondlo, Mark A., Tolbert, Margaret A.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 184 KB

english, 1999

23

Effects of Matrix Temperature and Rigidity on the Electronic Properties of Solvatochromic Molecules: Electroabsorption of Coumarin 153

Chowdhury, Arindam, Locknar, Sarah A., Premvardhan, Lavanya L., Peteanu, Linda A.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 149 KB

english, 1999

24

Novel Rare Gas Ions BXe + , BKr + , and BAr + Formed in a Halogen/Rare Gas Exchange Reaction

Koskinen, Jere T.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 44 KB

english, 1999

25

Anisole as an Ambidentate Ligand: Ab Initio Molecular Orbital Study of Alkali Metal Cations Binding to Anisole

Nicholas, John B., Hay, Benjamin P.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 82 KB

english, 1999

26

Spatially Resolved Thermalization Dynamics of Electronically Photoexcited Azulene Probed by a Molecular Integrated Thermometer

Okazaki, Toshiya, Hirota, Noboru, Nagata, Toshi, Osuka, Atsuhiro, Terazima, Masahide

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 153 KB

english, 1999

27

Effect of Methyl Ketones in the Belousov−Zhabotinskii Reaction

Berenstein, Igal, Ágreda, Jesús, Barragán, Daniel

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 67 KB

english, 1999

28

A Novel Application of para H 2 : the Reversible Addition/Elimination of H 2 at a Ru 3 Cluster Revealed by the Enhanced NMR Emission Resonance from Molecular Hydrogen

Aime, S., Dastrù, W., Gobetto, R., Russo, A., Viale, A., Canet, D.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 73 KB

english, 1999

29

Luminescence of N -Arylbenzamides in Low-Temperature Glasses

Lewis, Frederick D., Liu, Weizhong

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 230 KB

english, 1999

30

Ab Initio and Density-Functional Calculations of the Vibrational Structure of the Singlet and Triplet Excited States of Pyrazine

Weber, Peter, Reimers, Jeffrey R.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 128 KB

english, 1999

31

Competitive Gas-Phase Solvation of Alkali Metal Ions by Water and Methanol

Nielsen, Steen Brøndsted, Masella, Michel, Kebarle, Paul

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 92 KB

english, 1999

32

Quadrupole and Octopole Moments of Heteroaromatic Rings

Doerksen, Robert J., Thakkar, Ajit J.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 59 KB

english, 1999

33

Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine

Weber, Peter, Reimers, Jeffrey R.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 159 KB

english, 1999

34

Benzyne Thermochemistry: A Benchmark ab Initio Study

Lindh, Roland, Bernhardsson, Anders, Schütz, Martin

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 55 KB

english, 1999

35

A Novel Approach Using DFT to Explain the Selective Permeation of Small Gaseous Molecules through Y-Type Zeolite Membrane

Chatterjee, Abhijit, Iwasaki, Takashi

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 73 KB

english, 1999

36

Low-Temperature Matrix Isolation Studies of BCl(N 3 ) 2 : Infrared Spectra and Photolysis Processes

Travers, Michael J., Eldenburg, Erika L., Gilbert, Julanna V.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 192 KB

english, 1999

37

C−H Activation at a Cationic Platinum (II) Center: A Quantum Chemical Investigation

Heiberg, Hanne, Swang, Ole, Ryan, Olav B., Gropen, Odd

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 74 KB

english, 1999

38

G2(MP2) Molecular Orbital Study of [H 3 AlXH 3 ] - (X = C, Si, and Ge) and H 3 AlYH 3 (Y = N, P, and As) Complexes

Anane, Hafid, Jarid, Abdellah, Boutalib, Abderrahim

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 67 KB

english, 1999

39

Water Exchange Reactions and Hydrolysis of Hydrated Titanium(III) Ions. A Density Functional Theory Study

Hartmann, Michael, Clark, Timothy, van Eldik, Rudi

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 135 KB

english, 1999

40

Theoretical Studies of B 2 Li n ( n = 1−4)

Srinivas, Gantasala Naga, Hamilton, Tracy P., Boatz, Jerry A., Lammertsma, Koop

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 87 KB

english, 1999

41

Preparation of Less Volatile Solute Molecules and Clusters in the Gas Phase through Selective Vibrational Excitation of Solvent in Liquid Beam of Solution

Horimoto, Noriko, Kohno, Jun-ya, Mafuné, Fumitaka, Kondow, Tamotsu

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 62 KB

english, 1999

42

A Tyrosyl Radical in an Irradiated Single Crystal of N -Acetyl- l -tyrosine Studied by X-band cw-EPR, High-Frequency EPR, and ENDOR Spectroscopies

Mezzetti, Alberto, Maniero, Anna Lisa, Brustolon, Marina, Giacometti, Giovanni, Brunel, Louis Claude

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 106 KB

english, 1999

43

Two-Photon Ionization of 1,5-Anthraquinonedisulfonate via Photoinduced Electron Transfer

Goez, Martin, Zubarev, Valentin

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 119 KB

english, 1999

44

Transferable ab Initio Intermolecular Potentials. 2. Validation and Application to Crystal Structure Prediction

Mooij, Wijnand T. M., van Eijck, Bouke P., Kroon, Jan

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 92 KB

english, 1999

45

Electronic Structure of the Fluorinated Fullerene C 60 F 48

Bulusheva, L. G., Okotrub, A. V., Boltalina, O. V.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 57 KB

english, 1999

46

Protonated Ozone: Structure, Energetics, and Nonadiabatic Effects

Ceotto, Michele, Gianturco, Franco A., Hirst, David M.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 109 KB

english, 1999

47

C 60 as Photosensitizing Electron-Transfer Mediator for Ion-Pair Charge-Transfer Complexes between Borate Anions and Methyl Viologen Dication

Konishi, Toshifumi, Fujitsuka, Mamoru, Ito, Osamu, Toba, Yasumasa, Usui, Yoshiharu

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 126 KB

english, 1999

48

Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH 3 CH 2 OH, CH 3 CD 2 OH, and CD 3 CH 2 OH between 295 and 600 K

Taatjes, Craig A., Christensen, Lene K., Hurley, Michael D., Wallington, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 173 KB

english, 1999

49

Effects of Reduced Coordination Number for Ca on the Electron Redistribution during Ca−O−Si Bridge Bonding from CaO or Ca(OH) 2 and SiO 2

Fujiwara, Yasuhiro, Isobe, Tetsuhiko, Senna, Mamoru, Tanaka, Junzo

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 92 KB

english, 1999

50

A Theoretical Study of the Low-Lying Excited States of trans - and cis -Urocanic Acid

Page, Christopher S., Merchán, Manuela, Serrano-Andrés, Luis, Olivucci, Massimo

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 90 KB

english, 1999

51

Successive Change in Conformation Caused by p -Y Groups in 1-(MeSe)-8-( p -YC 6 H 4 Se)C 10 H 6 : Role of Linear Se···Se−C Three-Center−Four-Electron versus n(Se)···n(Se) Two-Center−Four-Electron Nonbonded Interactions

Nakanishi, Warô, Hayashi, Satoko, Uehara, Tetsutaro

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 186 KB

english, 1999

52

Analysis of Tertiary Butyl Radical + O 2 , Isobutene + HO 2 , Isobutene + OH, and Isobutene−OH Adducts + O 2 : A Detailed Tertiary Butyl Oxidation Mechanism

Chen, Chiung-Ju, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 363 KB

english, 1999

53

Site Dependence of the Binding Energy of Water to Indole: Microscopic Approach to the Side Chain Hydration of Tryptophan

Mons, Michel, Dimicoli, Iliana, Tardivel, Benjamin, Piuzzi, François, Brenner, Valérie, Millié, Philippe

Journal:

Journal of Physical Chemistry A

Year:

1999

Language:

english

File:

PDF, 140 KB

english, 1999

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