Volume 111; Issue 24

Journal of Physical Chemistry A

Volume 111; Issue 24

1

Spin−Orbit Relativistic Time-Dependent Density Functional Calculations of the Metal and Ligand Pre-Edge XAS Intensities of Organotitanium Complexes: TiCl 4 , Ti(η 5 -C 5 H 5 )Cl 3 , and Ti(η 5 -C 5 H 5 ) 2 Cl 2

Casarin, Maurizio, Finetti, Paola, Vittadini, Andrea, Wang, Fan, Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 401 KB

english, 2007

2

Restricted Geometry Optimization: A Different Way To Estimate Stabilization Energies for Aromatic Molecules of Various Types

Bao, Peng, Yu, Zhong-Heng

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 339 KB

english, 2007

3

NMR Measurements and Density Functional Calculations of the 199 Hg− 13 C Spin−Spin Coupling Tensor in Methylmercury Halides

Autschbach, Jochen, Kantola, Anu M., Jokisaari, Jukka

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 73 KB

english, 2007

4

Initial Excited-State Structural Dynamics of Thymine Are Coincident with the Expected Photochemical Dynamics

Yarasi, Soujanya, Brost, Philip, Loppnow, Glen R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 85 KB

english, 2007

5

Global Minimum Structures of Morse Clusters as a Function of the Range of the Potential: 81 ≤ N ≤ 160

Cheng, Longjiu, Yang, Jinlong

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 783 KB

english, 2007

6

Rotational Fluctuations of Water Confined to Layered Oxide Materials: Nonmonotonous Temperature Dependence of Relaxation Times

Frunza, Ligia, Schönhals, Andreas, Frunza, Stefan, Parvulescu, Vasile I., Cojocaru, Bogdan, Carriazo, Daniel, Martín, Cristina, Rives, Vicente

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 321 KB

english, 2007

7

Scaled Second-Order Perturbation Corrections to Configuration Interaction Singles: Efficient and Reliable Excitation Energy Methods

Rhee, Young Min, Head-Gordon, Martin

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 264 KB

english, 2007

8

Kinetics for the Reactions of O - and O 2- with O 2 (a 1 Δ g ) Measured in a Selected Ion Flow Tube at 300 K

Midey, Anthony, Dotan, Itzhak, Lee, S., Rawlins, W. T., Johnson, Mark A., Viggiano, A. A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 137 KB

english, 2007

9

Theoretical Prediction of the S 1 −S 0 Internal Conversion of 6-Cyanoazulene

Amatatsu, Yoshiaki

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 83 KB

english, 2007

10

The Structure of the Hydrated Electron. Part 2. A Mixed Quantum/Classical Molecular Dynamics Embedded Cluster Density Functional Theory: Single−Excitation Configuration Interaction Study

Shkrob, Ilya A., Glover, William J., Larsen, Ross E., Schwartz, Benjamin J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 548 KB

english, 2007

11

The Solvation of Cu 2+ with Gas-Phase Clusters of Water and Ammonia

Duncombe, Bridgette J., Duale, Khadar, Buchanan-Smith, Annabelle, Stace, Anthony J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 184 KB

english, 2007

12

Conformation Dependence of the C α D α Stretch Mode in Peptides. 1. Isolated Alanine Peptide Structures

Mirkin, Noemi G., Krimm, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 54 KB

english, 2007

13

General Method for Reducing Adaptive Laser Pulse-Shaping Experiments to a Single Control Variable

Montgomery, Matthew A., Meglen, Robert R., Damrauer, Niels H.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 86 KB

english, 2007

14

Glycine in an Electronically Excited State: Ab Initio Electronic Structure and Dynamical Calculations

Muchová, Eva, Slavíček, Petr, Sobolewski, Andrzej L., Hobza, Pavel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 298 KB

english, 2007

15

Spin Polarization, Delocalization, and the Effect of Nonplanarity in Hyperfine Coupling Constants of Perfluorinated Alkyl Radicals

Mitov, Svetlin, Panchenko, Alexander, Roduner, Emil

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 124 KB

english, 2007

16

Experimental and Computational Thermochemical Study of 2- and 3-Thiopheneacetic Acid Methyl Esters

Roux, María Victoria, Temprado, Manuel, Notario, Rafael, Chickos, James S., Santos, Ana Filipa L. O. M., Ribeiro da Silva, Manuel A. V.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 103 KB

english, 2007

17

Hydrogen-Bonding between Pyrimidine and Water: A Vibrational Spectroscopic Analysis

Schlücker, S., Koster, J., Singh, R. K., Asthana, B. P.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 232 KB

english, 2007

18

The Structure of the Hydrated Electron. Part 1. Magnetic Resonance of Internally Trapping Water Anions: A Density Functional Theory Study

Shkrob, Ilya A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 281 KB

english, 2007

19

The Hartree−Fock−Heitler−London Method, III: Correlated Diatomic Hydrides

Corongiu, Giorgina

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 690 KB

english, 2007

20

Matrix Infrared Spectroscopic Studies of the MH−C 2 H 3 and MH 2 −C 2 H 2 Intermediates in the Reactions of Ethylene with Laser-Ablated Group 5 Metal Atoms

Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 200 KB

english, 2007

21

Watching Na Atoms Solvate into (Na + , e - ) Contact Pairs: Untangling the Ultrafast Charge-Transfer-to-Solvent Dynamics of Na - in Tetrahydrofuran (THF)

Cavanagh, Molly C., Larsen, Ross E., Schwartz, Benjamin J.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 487 KB

english, 2007

22

Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes

Güell, Mireia, Martín, Nazario, Altable, Margarita, Filippone, Salvatore, Martín-Domenech, Ángel, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 388 KB

english, 2007

23

Ultrafast Photoinduced Electron Transfer in Directly Linked Porphyrin−Ferrocene Dyads

Kubo, Minoru, Mori, Yukie, Otani, Masana, Murakami, Masataka, Ishibashi, Yukihide, Yasuda, Masakazu, Hosomizu, Kohei, Miyasaka, Hiroshi, Imahori, Hiroshi, Nakashima, Satoru

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 253 KB

english, 2007

24

Structures and cis-to-trans Photoisomerization of Hexafluoro-1,3-butadiene Radical Cation: Electron Spin Resonance and Computational Studies

Xiao, Hong-Yan, Cao, Jun, Liu, Ya-Jun, Fang, Wei-Hai, Tachikawa, Hiroto, Shiotani, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 269 KB

english, 2007

25

Spin State Selective Detection of Single Quantum Transitions Using Multiple Quantum Coherence: Simplifying the Analyses of Complex NMR Spectra

Bikash,, Suryaprakash, N.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 119 KB

english, 2007

26

Hydration of Hg 2+ in Aqueous Solution Studied by Neutron Diffraction with Isotopic Substitution

Sobolev, Oleg, Cuello, Gabriel J., Román-Ross, Gabriela, Skipper, Neal T., Charlet, Laurent

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 100 KB

english, 2007

27

Ab Initio/DFT and AIM Studies on Dual Hydrogen-Bonded Complexes of 2-Hydroxypyridine/2-Pyridone Tautomerism

Wu, Dong-ling, Liu, Lang, Liu, Guang-fei, Jia, Dian-zeng

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 177 KB

english, 2007

28

Two-Dimensional Circularly Polarized IR Photon Echo Spectroscopy of Polypeptides: Four-Wave-Mixing Optical Activity Measurement

Choi, Jun-Ho, Cho, Minhaeng

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 356 KB

english, 2007

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