Volume 109; Issue 39

Journal of Physical Chemistry A

Volume 109; Issue 39

1

[Mo 2 (CN) 11 ]: 5- A Detailed Description of Ligand-Field Spectra and Magnetic Properties by First-Principles Calculations

Hendrickx, Marc F. A., Clima, S., Chibotaru, L. F., Ceulemans, A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 276 KB

english, 2005

2

Ab Initio Study of 2,4-Substituted Azolidines. II. Amino−Imino Tautomerism of 2-Aminothiazolidine-4-one and 4-Aminothiazolidine-2-one in Water Solution

Enchev, Venelin, Markova, Nadezhda, Angelova, Silvia

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 640 KB

english, 2005

3

Cation [M = H + , Li + , Na + , K + , Ca 2+ , Mg 2+ , NH 4+ , and NMe 4+ ] Interactions with the Aromatic Motifs of Naturally Occurring Amino Acids: A Theoretical Study †

Reddy, A. Srinivas, Sastry, G. Narahari

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 533 KB

english, 2005

4

Computation of the Hardness and the Problem of Negative Electron Affinities in Density Functional Theory

Tozer, David J., De Proft, Frank

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 74 KB

english, 2005

5

Ultrafast Intermolecular Hydrogen Bond Dynamics in the Excited State of Fluorenone

Samant, Vaishali, Singh, Ajay K., Ramakrishna, G., Ghosh, Hirendra N., Ghanty, Tapan K., Palit, Dipak K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 351 KB

english, 2005

6

Raman and Theoretical Study of the Solvent Effects on the Sizable Intramolecular Charge Transfer in the Push−Pull 5-(Dimethylamino)-5‘-nitro-2,2‘-bithiophene

Ortí, Enrique, Viruela, Pedro M., Viruela, Rafael, Effenberger, Franz, Hernández, Víctor, López Navarrete, Juan T.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 154 KB

english, 2005

7

Strongly Blue-Shifted C−H Stretches: Interaction of Formaldehyde with Hydrogen Fluoride Clusters

Karpfen, Alfred, Kryachko, Eugene S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 227 KB

english, 2005

8

Theoretical Study of a New Group of Corrosion Inhibitors

Gómez, B., Likhanova, N. V., Domínguez Aguilar, M. A., Olivares, O., Hallen, J. M., Martínez-Magadán, J. M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 577 KB

english, 2005

9

Is There an Anionic Hofmeister Effect on Water Dynamics? Dielectric Spectroscopy of Aqueous Solutions of NaBr, NaI, NaNO 3 , NaClO 4 , and NaSCN

Wachter, Wolfgang, Kunz, Werner, Buchner, Richard, Hefter, Glenn

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 259 KB

english, 2005

10

Comparative Investigation on Non-IPR C 68 and IPR C 78 Fullerenes Encaging Sc 3 N Molecules

Park, Sung Soo, Liu, Dan, Hagelberg, Frank

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 534 KB

english, 2005

11

Accurate Global Potential Energy Surface and Reaction Dynamics for the Ground State of HgBr 2

Balabanov, Nikolai B., Shepler, Benjamin C., Peterson, Kirk A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 227 KB

english, 2005

12

Koopmans-like Approximation in the Kohn−Sham Method and the Impact of the Frozen Core Approximation on the Computation of the Reactivity Parameters of the Density Functional Theory

Vargas, Rubicelia, Garza, Jorge, Cedillo, Andrés

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 169 KB

english, 2005

13

Experimental X-ray Charge Density Studies on the Binary Carbonyls Cr(CO) 6 , Fe(CO) 5 , and Ni(CO) 4

Farrugia, Louis J., Evans, Cameron

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 3.15 MB

english, 2005

14

Photostability via a Sloped Conical Intersection: A CASSCF and RASSCF Study of Pyracylene

Boggio-Pasqua, Martial, Robb, Michael A., Bearpark, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 499 KB

english, 2005

15

Enolate Structure and Electron Affinity

Walthall, David A., Karty, Joel M., Römer, Bettina, Ursini, Ornella, Brauman, John I.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 137 KB

english, 2005

16

Theoretical Study of Chloropyrroles as Monomers for New Conductive Polymers

Omrani, Abdollah, Sabzyan, Hassan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 78 KB

english, 2005

17

Structural Changes upon Photoexcitation into the Metal-to-Ligand Charge-Transfer State of [Cu(pqx)(PPh 3 ) 2 ] + Probed by Resonance Raman Spectroscopy and Density Functional Theory

Waterland, Mark R., Howell, Sarah L., Gordon, Keith C., Burrell, Anthony K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

18

Simulated Speed Distributions for Effusing Gases in the Transition Region

Wahlbeck, Phillip G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 216 KB

english, 2005

19

Formation of Para-Substituted Triphenylboroxines: A Computational Study

Kua, Jeremy, Iovine, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 97 KB

english, 2005

20

Molecular Rotations and Dipole-Bound State Lifetimes

Walthall, David A., Karty, Joel M., Brauman, John I.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 91 KB

english, 2005

21

Stable Copper−Tin Cluster Compositions from High-Temperature Annealing

Breaux, Gary A., Hillman, Damon A., Neal, Colleen M., Jarrold, Martin F.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 75 KB

english, 2005

22

Development of a Biologically Relevant Calcium Phosphate Substrate for Sum Frequency Generation Vibrational Spectroscopy

McGall, Sarah J., Davies, Paul B., Neivandt, David J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 509 KB

english, 2005

23

The Ring-Opening Reaction of Chromenes: A Photochemical Mode-Dependent Transformation

Migani, Annapaola, Gentili, Pier Luigi, Negri, Fabrizia, Olivucci, Massimo, Romani, Aldo, Favaro, Gianna, Becker, Ralph S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 517 KB

english, 2005

24

A High-Resolution FT-IR Study of the Fundamental Bands ν 7 , ν 8 , and ν 18 of Ethene Secondary Ozonide

Sablinskas, Valdas, Hegelund, Flemming, Ceponkus, Justinas, Bariseviciute, Ruta, Aleksa, Valdemaras, Nelander, Bengt

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 148 KB

english, 2005

25

Theoretical Studies of the Spectroscopic Properties of [Pt(trpy)C⋮CR] + (trpy = 2,2‘,6‘,2‘ ‘-Terpyridine; R = H, CH 2 OH, and C 6 H 5 )

Zhou, Xin, Zhang, Hong-Xing, Pan, Qing-Jiang, Xia, Bao-Hui, Tang, Au-chin

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 370 KB

english, 2005

26

Photodissociation of Azulene at 193 nm: Ab Initio and RRKM Study

Dyakov, Yu. A., Ni, C.-K., Lin, S. H., Lee, Y. T., Mebel, A. M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 1001 KB

english, 2005

27

Intercomparison of Simultaneously Obtained Infrared (4.8 μm) and Visible (515−715 nm) Ozone Spectra Using ACE-FTS and MAESTRO

Dufour, Denis G., Drummond, James R., McElroy, C. Thomas, Midwinter, Clive, Bernath, Peter F., Walker, Kaley A., Evans, Wayne F. J., Puckrin, Eldon, Nowlan, Caroline

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 197 KB

english, 2005

28

The Degree of Rotation Independence of Conjugation of S−N Bonds

Wang, Lijie, Mezey, Paul G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 326 KB

english, 2005

29

Three-State 2‘,7‘-Difluorofluorescein Excited-State Proton Transfer Reactions in Moderately Acidic and Very Acidic Media

Orte, Angel, Talavera, Eva M., Maçanita, António L., Orte, Juan Carlos, Alvarez-Pez, Jose M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 246 KB

english, 2005

30

Theoretical Study of the Heptamethylbenzenium Ion. Intramolecular Isomerizations and C 2 , C 3 , C 4 Alkene Elimination

Arstad, Bjørnar, Kolboe, Stein, Swang, Ole

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 180 KB

english, 2005

31

EPR and ENDOR Study of Radiation-Induced Radical Formation in Purines: Hypoxanthine Hydrochloride Monohydrate Crystals X-irradiated at 10 K

Tokdemir, Sibel, Nelson, William H.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 346 KB

english, 2005

32

Universal and State-Resolved Imaging of Chemical Dynamics

Townsend, Dave, Li, Wen, Lee, Suk Kyoung, Gross, Richard L., Suits, Arthur G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 1.10 MB

english, 2005

33

Theoretical Study of the Mechanism of Hydrogenation of Side-On Coordinated Dinitrogen Activated by Zr Binuclear Complexes ([(η 5 -C 5 Me 4 H) 2 Zr] 2 (μ 2 ,η 2 ,η 2 -N 2 ))

Miyachi, Hideaki, Shigeta, Yasuteru, Hirao, Kimihiko

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 449 KB

english, 2005