Volume 108; Issue 46

Journal of Physical Chemistry A

Volume 108; Issue 46

1

Structural Isomers of Dihalosilanones. Theoretical Determination of Their Geometries, Spectroscopic Constants, and Potential Energy Surfaces

Hargittai, Magdolna, Réffy, Balázs

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 154 KB

english, 2004

2

Quantum Chemical Analysis of the Chemical Bonds in Tris(8-hydroxyquinolinato)aluminum as a Key Emitting Material for OLED

Zhang, Jingping, Frenking, Gernot

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 184 KB

english, 2004

3

The Vibronic Structure of Electronic Absorption Spectra of Large Molecules: A Time-Dependent Density Functional Study on the Influence of “Exact” Hartree−Fock Exchange

Dierksen, Marc, Grimme, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 2.83 MB

english, 2004

4

Conformational Analysis and Derivation of Molecular Mechanics Parameters for Esters and Thioesters

Nagy, Peter I., Tejada, Frederick R., Sarver, Jeffrey G., Messer, William S.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 152 KB

english, 2004

5

Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations

Sinnokrot, Mutasem Omar, Sherrill, C. David

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 719 KB

english, 2004

6

Quantum-Chemical Study of Ion Association in Electrolyte Systems Containing LiAsF 6

Popov, Sergey E., Nikiforov, Anatoliy E., Bushkova, Olga V., Zhukovsky, Vladimir M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 307 KB

english, 2004

7

Reactivity of trans - and cis -Phenyldiazene Induced by the Internal Rotation of the Phenyl Group

Zevallos, Jenny, Letelier, Jorge R., Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 286 KB

english, 2004

8

How Inorganic Anions Affect the Inclusion of Hexanoic and Decanoic Acid in β-Cyclodextrin

Lima, Sérgio, Goodfellow, Brian J., Teixeira-Dias, José J. C.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 189 KB

english, 2004

9

Calculation of the Ionization Potentials of the DNA Bases in Aqueous Medium

Close, David M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 33 KB

english, 2004

10

Ultrafast Quenching of the Xanthone Triplet by Energy Transfer: New Insight into the Intersystem Crossing Kinetics

Satzger, H., Schmidt, B., Root, C., Zinth, W., Fierz, B., Krieger, F., Kiefhaber, T., Gilch, P.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 328 KB

english, 2004

11

Intermolecular Force Fields of Large Molecules by the Fragmentation Reconstruction Method (FRM): Application to a Nematic Liquid Crystal

Bizzarri, Marco, Cacelli, Ivo, Prampolini, Giacomo, Tani, Alessandro

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 195 KB

english, 2004

12

Electronic Transitions of Thiouracils in the Gas Phase and in Solutions: Time-Dependent Density Functional Theory (TD-DFT) Study

Shukla, M. K., Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 97 KB

english, 2004

13

The Use of 19 F NMR to Interpret the Structural Properties of Perfluorocarboxylate Acids: A Possible Correlation with Their Environmental Disposition

Ellis, David A., Denkenberger, Kerri A., Burrow, Timothy E., Mabury, Scott A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 131 KB

english, 2004

14

Photoelectron Spectroscopy of Free Polyoxoanions Mo 6 O 192- and W 6 O 192- in the Gas Phase

Yang, Xin, Waters, Tom, Wang, Xue-Bin, O'Hair, Richard A. J., Wedd, Anthony G., Li, Jun, Dixon, David A., Wang, Lai-Sheng

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 201 KB

english, 2004

15

Vibrational and Electronic Spectroscopy of a Donor−Acceptor Substituted Distyrylbenzene and Its Covalent Dimers

Leng, Weinan, Grunden, Jason, Bartholomew, Glenn P., Bazan, Guillermo C., Kelley, Anne Myers

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 186 KB

english, 2004

16

High-Speed Calculation of AIM Charges through the Electronegativity Equalization Method

Bultinck, P., Vanholme, R., Popelier, P. L. A., De Proft, F., Geerlings, P.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 121 KB

english, 2004

17

Excited-State Electron Transfer in Anthocyanins and Related Flavylium Salts

Ferreira da Silva, Palmira, Lima, João C., Quina, Frank H., Maçanita, Antonio L.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 176 KB

english, 2004

18

Case Study of a Prototypical Elementary Insertion Reaction: C( 1D ) + H 2 → CH + H

Lin, Shi Ying, Guo, Hua

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 120 KB

english, 2004

19

Argon Cluster-Mediated Trapping and Vibrational Spectroscopic Characterization of an OH - ·HCH 2• Intermediate in the O •- + CH 4 Reaction

Diken, Eric G., Weddle, Gary H., Headrick, Jeffrey M., Weber, J. Mathias, Johnson, Mark A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 239 KB

english, 2004

20

Computational Investigation of SO 3 −NH 3- n X n ( n = 0−3; X = F, Cl) Interactions

Solimannejad, Mohammad, Boutalib, Abderrahim

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 57 KB

english, 2004

21

Investigations of Double Proton Transfer Behavior between Glycinamide and Formamide Using Density Functional Theory

Li, Ping, Bu, Yuxiang

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 292 KB

english, 2004

22

Rovibrationally Selected and Resolved Pulsed Field Ionization-Photoelectron Study of Ethylene

Wang, Peng, Xing, Xi, Baek, Sun Jong, Ng, C. Y.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 96 KB

english, 2004

23

Intermolecular Spectrum of Liquid Biphenyl Studied by Optical Kerr Effect Spectroscopy

Rajian, Justin Rajesh, Hyun, Byung-Ryool, Quitevis, Edward L.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 192 KB

english, 2004

24

Reaction Kinetics of a Selected Number of Elementary Processes Involved in the Thermal Decomposition of 9-Methylphenanthrene Using Density Functional Theory

de Bruin, Theodorus J. M., Lorant, François, Toulhoat, Hervé, Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 411 KB

english, 2004

25

Ab Initio MR-CISD Study of Gas-Phase Basicity of Formamide in the First Excited Singlet State

Antol, Ivana, Eckert-Maksic, Mirjana, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 184 KB

english, 2004

26

Thermochemistry and Electronic Structure of the Pyrrolyl Radical

Gianola, Adam J., Ichino, Takatoshi, Hoenigman, Rebecca L., Kato, Shuji, Bierbaum, Veronica M., Lineberger, W. Carl

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 217 KB

english, 2004

27

Magnitude of Interaction between n -Alkane Chains and Its Anisotropy: High-Level ab Initio Calculations of n -Butane, n -Petane, and n -Hexane Dimers

Tsuzuki, Seiji, Honda, Kazumasa, Uchimaru, Tadafumi, Mikami, Masuhiro

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 188 KB

english, 2004

28

Ultrafast Excited-State Deprotonation and Electron Transfer in Hydroxyquinoline Derivatives

Kim, Taeg Gyum, Topp, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 151 KB

english, 2004

29

Proton Transfer of Formamide + n H 2 O ( n = 0−3): Protective and Assistant Effect of the Water Molecule

Liang, Wanchun, Li, Haoran, Hu, Xingbang, Han, Shijun

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 280 KB

english, 2004

30

Matrix Isolation Infrared Spectroscopic and Theoretical Study of the Interaction of Water with Dimethyl Methylphosphonate

Ault, Bruce S., Balboa, Alex, Tevault, David, Hurley, Margaret

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 67 KB

english, 2004

31

Semiempirical and Ab Initio Studies of the Structure and Spectroscopy of the Azo Dye Direct Blue 1: Comparison with Experiment

Abbott, Laurence C., Batchelor, Stephen N., Oakes, John, Lindsay Smith, John R., Moore, John N.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 351 KB

english, 2004

32

Low-Molecular-Weight and Oligomeric Components in Secondary Organic Aerosol from the Ozonolysis of Cycloalkenes and α-Pinene

Gao, Song, Keywood, Melita, Ng, Nga L., Surratt, Jason, Varutbangkul, Varuntida, Bahreini, Roya, Flagan, Richard C., Seinfeld, John H.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 565 KB

english, 2004

33

Theoretical Study of TiO-Catalyzed Hydrogenation of Carbon Dioxide to Formic Acid

Hwang, Der-Yan, Mebel, Alexander M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 225 KB

english, 2004

34

H Atom and H 2 Elimination from Y + C 2 H 2

Glendening, Eric D.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 305 KB

english, 2004

35

Ab Initio Studies on Acid−Base Equilibria of Substituted Phenols

Makowska, Joanna, Makowski, Mariusz, Chmurzyński, Lech

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 79 KB

english, 2004

36

Detailed Kinetic Modeling of Silicon Nanoparticle Formation Chemistry via Automated Mechanism Generation

Wong, Hsi-Wu, Li, Xuegeng, Swihart, Mark T., Broadbelt, Linda J.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 252 KB

english, 2004

37

An Orbital-Based Definition of Radical and Multiradical Character

Dutoi, Anthony D., Jung, Yousung, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 207 KB

english, 2004

38

Structures and Energetics of Adenosine Radicals: (2‘-dAdo − H) •

Evangelista, Francesco A., Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 406 KB

english, 2004

39

The Rate Constant Ratio k 1 (Cl + C 2 H 6 )/ k 2 (Cl + CH 4 ) from 250 to 700 K

Kaiser, E. W., Wallington, T. J., Hashikawa, Y., Kawasaki, M.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 114 KB

english, 2004

40

Theoretical Study on the Photochemical Behavior of Diphenylacetylene in the Low-Lying Excited States

Amatatsu, Yoshiaki, Hosokawa, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 176 KB

english, 2004

41

Theoretical Study on the Thermochemistry of Chlorinated and Fluorinated Germanes and Their Radical Fragments

Wang, Liming, Zhang, Jingsong

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 89 KB

english, 2004

42

Quasiclassical State-Selected Trajectory Study of O + H 3+ Reaction

Cook, Richard E., Eaker, Charles W.

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 310 KB

english, 2004

43

Gas-Phase Reactions between Urea and Ca 2+ : The Importance of Coulomb Explosions

Corral, Inés, Mó, Otilia, Yáñez, Manuel, Salpin, Jean-Yves, Tortajada, Jeanine, Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 527 KB

english, 2004

44

Inverse Heavy-Atom Kinetic Isotope Effects in Chloroalkanes

Green, Jason R., Cooks, R. Graham

Journal:

Journal of Physical Chemistry A

Year:

2004

Language:

english

File:

PDF, 66 KB

english, 2004