Volume 109; Issue 25

Journal of Physical Chemistry A

Volume 109; Issue 25

1

Vibrational Energy Relaxation Rates via the Linearized Semiclassical Approximation: Applications to Neat Diatomic Liquids and Atomic−Diatomic Liquid Mixtures

Ka, Being J., Shi, Qiang, Geva, Eitan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 173 KB

english, 2005

2

Global Mapping of Equilibrium and Transition Structures on Potential Energy Surfaces by the Scaled Hypersphere Search Method: Applications to ab Initio Surfaces of Formaldehyde and Propyne Molecules

Maeda, Satoshi, Ohno, Koichi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 559 KB

english, 2005

3

Absolute Calculations of Acidity of C-Substituted Tetrazoles in Solution

Murłowska, Kamila, Sadlej-Sosnowska, Nina

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 126 KB

english, 2005

4

Vibrational Relaxation of Molecular Ions at Low Temperatures: O 2- ( v =1) + Ar

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 147 KB

english, 2005

5

The Chiral Molecule CHClFI: First Determination of Its Molecular Parameters by Fourier Transform Microwave and Millimeter-Wave Spectroscopies Supplemented by ab Initio Calculations

Cuisset, A., Aviles Moreno, J. R., Huet, T. R., Petitprez, D., Demaison, J., Crassous, J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 135 KB

english, 2005

6

CH···N and CH···S Hydrogen BondsInfluence of Hybridization on Their Strength

Domagała, Małgorzata, Grabowski, Sławomir J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 105 KB

english, 2005

7

Theoretical Study on Structures and Stability of Si 2 CP Isomers

Chen, Guang-hui, Ding, Yi-hong, Huang, Xu-ri, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 288 KB

english, 2005

8

Preferred Conformers and Photochemical (λ > 200 nm) Reactivity of Serine and 3,3-Dideutero-Serine In the Neutral Form

Jarmelo, S., Lapinski, L., Nowak, M. J., Carey, P. R., Fausto, R.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 616 KB

english, 2005

9

Coordination Properties of the Oxime Analogue of Glycine to Cu(II)

Georgieva, I., Trendafilova, N., Rodríguez-Santiago, L., Sodupe, M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 665 KB

english, 2005

10

Reactive Uptake of O 3 by Multicomponent and Multiphase Mixtures Containing Oleic Acid

Knopf, Daniel A., Anthony, Lori M., Bertram, Allan K.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 395 KB

english, 2005

11

Electron Trapping by Polar Molecules in Alkane Liquids: Cluster Chemistry in Dilute Solution

Shkrob, Ilya A., Sauer, Myran C.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 702 KB

english, 2005

12

Substituent Effects

Chattaraj, Pratim K., González-Rivas, Nelly, Matus, Myrna H., Galván, Marcelo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 102 KB

english, 2005

13

Symmetry-Broken Reactant Motion upon Phase-Related Symmetrically Modulated Excitations: Application to Highly Selective Molecular Sorting

Lemarchand, A., Jullien, L.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 156 KB

english, 2005

14

Near-Infrared Fluorescent Probes: Synthesis and Spectroscopic Investigations of A Few Amphiphilic Squaraine Dyes

Arun, Kalliat T., Ramaiah, Danaboyina

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 313 KB

english, 2005

15

A DFT Study of the Pericyclic/Pseudopericyclic Character of Cycloaddition Reactions of Ethylene and Formaldehyde to Buta-1,3-dien-1-one and Derivatives

Cabaleiro-Lago, Enrique M., Rodríguez-Otero, Jesús, González-López, Iván, Peña-Gallego, Angeles, Hermida-Ramón, Jose M.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 571 KB

english, 2005

16

Limitations of the Molecular Multipole Expansion Treatment of Electrostatic Interactions for C−H···O and O−H···O Hydrogen Bonds and Application of a General Charge Density Approach

Qian, Weili, Krimm, Samuel

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 151 KB

english, 2005

17

Conformational Flexibility, UV−Induced Decarbonylation, and FTIR Spectra of 1-Phenyl-1,2 Propanedione in Solid Xenon and in the Low Temperature Amorphous Phase

Lopes, Susy, Gómez-Zavaglia, Andrea, Lapinski, Leszek, Fausto, Rui

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 202 KB

english, 2005

18

Silicon Monohydride Clusters Si n H ( n = 4−10) and Their Anions: Structures, Thermochemistry, and Electron Affinities

Yang, JuCai, Bai, Xue, Li, ChunPing, Xu, WenGuo

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 421 KB

english, 2005

19

Thiolysis and Alcoholysis of Phosphate Tri- and Monoesters with Alkyl and Aryl Leaving Groups. An ab Initio Study in the Gas Phase

Arantes, Guilherme Menegon, Chaimovich, Hernan

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 168 KB

english, 2005

20

Photodegradation of Substituted Stilbene Compounds: What Colors Aging Paper Yellow?

Durbeej, Bo, Eriksson, Leif A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 131 KB

english, 2005

21

Theoretical Study on Structures and Aromaticities of P 5- Anion, [Ti ( η 5 -P 5 )] - and Sandwich Complex [Ti( η 5 -P 5 ) 2 ] 2-

Liu, Zi-Zhong, Tian, Wei-Quan, Feng, Ji-Kang, Zhang, Gang, Li, Wei-Qi

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 739 KB

english, 2005

22

Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions

Zhao, Yan, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 121 KB

english, 2005

23

Second-Order Møller−Plesset Evaluation of the Bond Length Alternation of Several Series of Linear Oligomers

Jacquemin, Denis, Femenias, Antoine, Chermette, Henry, André, Jean-Marie, Perpète, Eric A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 110 KB

english, 2005

24

Electronic Absorption Spectra of C 3 Cl, C 4 Cl, and Their Ions in Neon Matrices

van Wijngaarden, Jennifer, Shnitko, Ivan, Batalov, Anton, Kolek, Przemyslaw, Fulara, Jan, Maier, John P.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 140 KB

english, 2005

25

Zero Point Energy of Polyhedral Water Clusters

Anick, David J.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 71 KB

english, 2005

26

An Empirical Potential Energy Surface for the He−Br 2 (B 3 Π u ) van der Waals Complex

García-Vela, A.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 156 KB

english, 2005

27

Inelastic Neutron Scattering Spectra of Free Base and Zinc Porphines: A Comparison with DFT-Based Vibrational Analysis

Verdal, Nina, Kozlowski, Pawel M., Hudson, Bruce S.

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

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