Volume 111; Issue 14

Journal of Physical Chemistry A

Volume 111; Issue 14

1

Electrostatic Potential Topography for Exploring Electronic Reorganizations in 1,3 Dipolar Cycloadditions

Balanarayan, P., Kavathekar, Ritwik, Gadre, Shridhar R.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 103 KB

english, 2007

2

Glucose and Fructose Hydrates in Aqueous Solution by IR Spectroscopy

Max, Jean-Joseph, Chapados, Camille

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 207 KB

english, 2007

3

Theoretical Investigation of In-Plane Hydrogen-Bonded Complexes of Ammonia with Partially Substituted Fluorobenzenes

Singh, Prashant Chandra, Ray, Mohana, Patwari, G. Naresh

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 229 KB

english, 2007

4

Theoretical and Spectroscopic Study of Nickel(II) Porphyrin Derivatives

Berríos, Cristhian, Cárdenas-Jirón, Gloria I., Marco, José F., Gutiérrez, Claudio, Ureta-Zañartu, Maria Soledad

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 255 KB

english, 2007

5

Interpretation of Synchrotron Radiation Circular Dichroism Spectra of Anionic, Cationic, and Zwitterionic Dialanine Forms

Šebek, Jiří, Gyurcsik, Bela, Šebestík, Jaroslav, Kejík, Zdeněk, Bednárová, Lucie, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 691 KB

english, 2007

6

Vibrationally State-Selective Spin−Orbit Transfer with Strong Nonresonant Pulses

González-Vázquez, Jesús, Sola, Ignacio R., Santamaria, Jesus, Malinovsky, Vladimir S.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 416 KB

english, 2007

7

The Fragment Molecular Orbital Method for Geometry Optimizations of Polypeptides and Proteins

Fedorov, Dmitri G., Ishida, Toyokazu, Uebayasi, Masami, Kitaura, Kazuo

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 711 KB

english, 2007

8

How the Central Torsion Angle Affects the Rates of Nonradiative Decay in Some Geometrically Restricted p -Quaterphenyls

Allen, Ben D., Benniston, Andrew C., Harriman, Anthony, Llarena, Irantzu, Sams, Craig A.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 282 KB

english, 2007

9

Radiationless Decay Mechanism of Cytosine: An Ab Initio Study with Comparisons to the Fluorescent Analogue 5-Methyl-2-pyrimidinone

Kistler, Kurt A., Matsika, Spiridoula

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 505 KB

english, 2007

10

Ab initio Study of Structural Stability of Mo−S Clusters and Size Specific Stoichiometries of Magic Clusters

Murugan, P., Kumar, Vijay, Kawazoe, Yoshiyuki, Ota, Norio

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 291 KB

english, 2007

11

Interaction between Tetramethylcucurbit[6]uril and Some Pyridine Derivates

Cong, Hang, Tao, Long-Ling, Yu, Yi-Hua, Tao, Zhu, Yang, Fan, Zhao, Yun-Jie, Xue, Sai-Feng, Lawrance, Geoffrey A., Wei, Gang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 284 KB

english, 2007

12

A First-Principles Study of the Electronic and Structural Properties of γ-TaON

Wolff, Holger, Bredow, Thomas, Lerch, Martin, Schilling, Heikko, Irran, Elisabeth, Stork, Alexandra, Dronskowski, Richard

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 201 KB

english, 2007

13

Infrared Spectroscopic and Theoretical Studies on the Reactions of Copper Atoms with Carbon Monoxide and Nitric Oxide Molecules in Rare-Gas Matrices

Jiang, Ling, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 142 KB

english, 2007

14

New Analytical Potential Energy Surface for the F( 2 P) + CH 4 Hydrogen Abstraction Reaction: Kinetics and Dynamics

Espinosa-García, J., Bravo, J. L., Rangel, C.

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 211 KB

english, 2007

15

Theoretical Investigation of Electron Paramagnetic Resonance Spectra and Local Structure Distortion for Mn 2+ Ions in CaCO 3 :Mn 2+ System: A Simple Model for Mn 2+ Ions in a Trigonal Ligand Field

Cheng, Lu, Xiao-Yu, Kuang, Xiao-Ming, Tan, Xiong, Yang

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 115 KB

english, 2007

16

Electronic Excitations of 1,4-Disilyl-Substituted 1,4-Disilabicycloalkanes: A MS-CASPT2 Study of the Influence of Cage Size

Sandström, Niclas, Piqueras, Mari Carmen, Ottosson, Henrik, Crespo, Raül

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 73 KB

english, 2007

17

Four-Membered Heterocycles with a Carbon−Heteroatom Exocyclic Double Bond at the 3-Position: Puckering Potential and Thermodynamic Properties

Vansteenkiste, Peter, Van Speybroeck, Veronique, Verniest, Guido, De Kimpe, Norbert, Waroquier, Michel

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 165 KB

english, 2007

18

Theoretical Studies of the Reaction Channels on the SO 2 /OH/NO Singlet Potential Energy Surface

Wierzejewska, Maria, Olbert-Majkut, Adriana

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 334 KB

english, 2007

19

Kinetic Study on Disproportionations of C1 Aldehydes in Supercritical Water: Methanol from Formaldehyde and Formic Acid

Morooka, Saiko, Matubayasi, Nobuyuki, Nakahara, Masaru

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 174 KB

english, 2007

20

Hydrogen Bonding and Cation Coordination Effects in Primary and Secondary Amines Dissolved in Carbon Tetrachloride

Rocher, Nathalie, Frech, Roger

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 126 KB

english, 2007

21

Theoretical Study on Photophysical Properties of Phenolpyridyl Boron Complexes

Yang, Guochun, Su, Tan, Shi, Shaoqing, Su, Zhongmin, Zhang, Hongyu, Wang, Yue

Journal:

Journal of Physical Chemistry A

Year:

2007

Language:

english

File:

PDF, 338 KB

english, 2007