Volume 110; Issue 28

Journal of Physical Chemistry A

Volume 110; Issue 28

1

An Assessment of Theoretical Procedures for Predicting the Thermochemistry and Kinetics of Hydrogen Abstraction by Methyl Radical from Benzene

Hemelsoet, Karen, Moran, Damian, Van Speybroeck, Veronique, Waroquier, Michel, Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 204 KB

english, 2006

2

Alkane Bromination Revisited: “Reproportionation” in Gas-Phase Methane Bromination Leads to Higher Selectivity for CH 3 Br at Moderate Temperatures

Lorkovic, Ivan M., Sun, Shouli, Gadewar, Sagar, Breed, Ashley, Macala, Gerald S., Sardar, Amin, Cross, Sarah E., Sherman, Jeffrey H., Stucky, Galen D., Ford, Peter C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 173 KB

english, 2006

3

Modeling the Reduction of Hydrogen Peroxide by Glutathione Peroxidase Mimics

Pearson, Jason K., Boyd, Russell J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 369 KB

english, 2006

4

Global Reaction Route Mapping on Potential Energy Surfaces of Formaldehyde, Formic Acid, and Their Metal-Substituted Analogues

Ohno, Koichi, Maeda, Satoshi

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 822 KB

english, 2006

5

Ultrafast Spectroscopy of Free-Base N-Confused Tetraphenylporphyrins

Alemán, Elvin A., Rajesh, Cheruvallil S., Ziegler, Christopher J., Modarelli, David A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 222 KB

english, 2006

6

Role of Mg 2+ and Ca 2+ in DNA Bending: Evidence from an ONIOM-Based QM-MM Study of a DNA Fragment

Sundaresan, Neethu, Pillai, C. K. S., Suresh, Cherumuttathu H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 198 KB

english, 2006

7

Comparative Study of Weak Interactions in Molecular Crystals: H−H Bonds vs Hydrogen Bonds †

Wolstenholme, David J., Cameron, T. Stanley

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 221 KB

english, 2006

8

Computational Study of the Thermochemistry of Organophosphorus(III) Compounds

Dorofeeva, Olga V., Moiseeva, Natalia F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 66 KB

english, 2006

9

Theoretical Study on Photophysical and Charge Transport Properties of 1,6-Bis(2-hydroxyphenol)pyridylboron Bis(4- n -butylphenyl)phenyleneamine Compound

Yang, Guochun, Liao, Yi, Su, Zhongmin, Zhang, Hongyu, Wang, Yue

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 260 KB

english, 2006

10

Molecular Structures of Benzoic Acid and 2-Hydroxybenzoic Acid, Obtained by Gas-Phase Electron Diffraction and Theoretical Calculations

Aarset, Kirsten, Page, Elizabeth M., Rice, David A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 112 KB

english, 2006

11

A Group Electronegativity Equalization Scheme Including External Potential Effects

Leyssens, Tom, Geerlings, Paul, Peeters, Daniel

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 102 KB

english, 2006

12

Crystallization of Aqueous Ammonium Sulfate Particles Internally Mixed with Soot and Kaolinite: Crystallization Relative Humidities and Nucleation Rates

Pant, Atul, Parsons, Matthew T., Bertram, Allan K.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 204 KB

english, 2006

13

Predicting the Energy of the Water Exchange Reaction and Free Energy of Solvation for the Uranyl Ion in Aqueous Solution

Gutowski, Keith E., Dixon, David. A

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 616 KB

english, 2006

14

Exploring the Ability of Frozen-Density Embedding to Model Induced Circular Dichroism

Neugebauer, Johannes, Baerends, Evert Jan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 385 KB

english, 2006

15

Carbon−Cobalt Bond Distance and Bond Cleavage in One-Electron Reduced Methylcobalamin: A Failure of the Conventional DFT Method

Spataru, Tudor, Birke, Ronald L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 258 KB

english, 2006

16

Heats of Formation and Singlet−Triplet Separations of Hydroxymethylene and 1-Hydroxyethylidene

Matus, Myrna H., Nguyen, Minh Tho, Dixon, David A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 70 KB

english, 2006

17

Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione

Torrent-Sucarrat, Miquel, Solà, Miquel, Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 377 KB

english, 2006

18

A Photoelectron and TPEPICO Investigation of the Acetone Radical Cation

Rennie, Emma E., Boulanger, Anne-Marie, Mayer, Paul M., Holland, David M. P., Shaw, David A., Cooper, Louise, Shpinkova, Larisa G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 283 KB

english, 2006

19

Theoretical Study of the Thermolysis of β-Hydroxyl Aldehydes

Castillo, Norberto, Boyd, Russell J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 318 KB

english, 2006

20

Electron Transfer in Amino Acid·Nucleic Acid Base Complexes: EPR, ENDOR, and DFT Study of X-Irradiated N -Formylglycine·Cytosine Complex Crystals

Sagstuen, Einar, Close, David M., Vågane, Randi, Hole, Eli O., Nelson, William H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 231 KB

english, 2006

21

Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using 13 C NMR and Density Functional Theory/Natural Bond Order Analysis: The Central Importance of the Carboxylic Acid Carbon

Burnette, Ronald R., Weinhold, Frank

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 165 KB

english, 2006

22

Theoretical Investigation of the Mechanisms of Reactions of H 2 CN and H 2 SiN with NO

Chen, Hui-Lung, Wu, Ching-Wen, Ho, Jia-Jen

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 1.06 MB

english, 2006

23

Hamiltonian Matrix and Reduced Density Matrix Construction with Nonlinear Wave Functions

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 223 KB

english, 2006

24

Ab Initio Molecular Dynamics of Protonated Dialanine and Comparison to Infrared Multiphoton Dissociation Experiments

Marinica, D. C., Grégoire, G., Desfrançois, C., Schermann, J. P., Borgis, D., Gaigeot, M. P.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 296 KB

english, 2006

25

Geometries, Thermodynamic Properties and Reactions of Methylzinc Alkoxide Clusters Studied by Density Functional Theory Calculations

Steudel, Ralf, Steudel, Yana

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 674 KB

english, 2006

26

Experimental and Theoretical Study of the Vibrational Spectra of 12-Crown-4−Alkali Metal Cation Complexes

Al-Rusaese, S., Al-Kahtani, A. A., El-Azhary, A. A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 153 KB

english, 2006

27

Experimental and Theoretical Investigations of Solvation Dynamics of Ionic Fluids: Appropriateness of Dielectric Theory and the Role of DC Conductivity

Halder, M., Headley, L. Sanders, Mukherjee, P., Song, X., Petrich, J. W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 73 KB

english, 2006

28

Femtosecond Transient Absorption, Raman, and Electrochemistry Studies of Tetrasulfonated Copper Phthalocyanine in Water Solutions

Abramczyk, H., Brożek-Płuska, B., Kurczewski, K., Kurczewska, M., Szymczyk, I., Krzyczmonik, P., Błaszczyk, T., Scholl, H., Czajkowski, W.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 246 KB

english, 2006

29

A New Algorithm for Molecular Fragmentation in Quantum Chemical Calculations

Bettens, Ryan P. A., Lee, Adrian M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 140 KB

english, 2006

30

Pb m −Phenyl ( m = 1−5) Complexes: an Anion Photoelectron Spectroscopy and Density Functional Study

Liu, Hongtao, Xing, Xiaopeng, Sun, Shutao, Gao, Zhen, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 300 KB

english, 2006

31

Heterogeneous Reactions of SO 2 with HOCl and HOBr on Ice Surfaces

Jin, Ronghua, Chu, Liang T.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 153 KB

english, 2006

32

Double Ionization of Quaterrylene (C 40 H 20 ) in Water-Ice at 20 K with Ly α (121.6 nm) Radiation

Gudipati, Murthy S., Allamandola, Louis J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 140 KB

english, 2006

33

Insights into the Photochemical Processes of ClC(O)SCl from ab Initio Calculations

Lin, Ling, Ding, Wan-Jian, Fang, Wei-Hai, Liu, Ruo-Zhuang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 226 KB

english, 2006

34

Theoretical Study of the Kinetics of the Reactions Se + O 2 → Se + O and As + HCl → AsCl + H

Urban, David R., Wilcox, Jennifer

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 139 KB

english, 2006

35

Directional Dependence of the Mean Excitation Energy and Spectral Moments of the Dipole Oscillator Strength Distribution of Glycine and Its Zwitterion

Sauer, Stephan P. A., Oddershede, Jens, Sabin, John R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 96 KB

english, 2006

36

Theoretical Study on the Structure of the BrO Hydrates

Gálvez, O., Zoermer, A., Grothe, H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 128 KB

english, 2006

37

Stability of High-Energy N 14 H 42+ Ion and the Effects of Carbon and Halogen Substitution

Cottrell, Roshawnda, Jones, Jacqueline, Gilchrist, Ami, Shields, Danielle, Strout, Douglas L.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 53 KB

english, 2006

38

Spectral and Density Functional Studies on the Absorbance and Fluorescence Spectra of 2- R -5-Phenyl-1,3,4-oxadiazoles and Their Conjugate Acids

Gaenko, Alexander V., Devarajan, Ajitha, Trifonov, Rostislav E., Ostrovskii, Vladimir A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 487 KB

english, 2006

39

Skeletal Relaxation Effect on the Charge Transfer State Formation of 4-Dimethylamino,4‘-cyanostilbene

Amatatsu, Yoshiaki

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 128 KB

english, 2006

40

Effect of Conjugation Path Length on Quadratic Nonlinear Optical Properties of Monomer and Aggregates of Zwitterionic Merocyanine Dyes

Ray, Paresh C., Bonifassi, P., Leszczynski, J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 101 KB

english, 2006

41

Solvent Reorganization Entropy of Electron Transfer in Polar Solvents

Ghorai, Pradip K., Matyushov, Dmitry V.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 85 KB

english, 2006

42

Density Functional Theory (DFT) Calculations of the Infrared Absorption Spectra of Acetaminophen Complexes Formed with Ethanol and Acetone Species

Danten, Y., Tassaing, T., Besnard, M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 688 KB

english, 2006

43

Silicon Radicals in Silicon Oxynitride: A Theoretical ESR Study

Crosby, Lonnie D., Kurtz, Henry A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 259 KB

english, 2006

44

Infrared, Raman, and DFT Vibrational Spectroscopic Studies of C 60 F 36 and C 60 F 48

Popov, Alexey A., Senyavin, Vladimir M., Boltalina, Olga V., Seppelt, Konrad, Spandl, Johann, Feigerle, Charles S., Compton, Robert N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 182 KB

english, 2006

45

Reassessment of Large Dipole Moment Enhancements in Crystals: A Detailed Experimental and Theoretical Charge Density Analysis of 2-Methyl-4-nitroaniline

Whitten, Andrew E., Turner, Peter, Klooster, Wim T., Piltz, Ross O., Spackman, Mark A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 521 KB

english, 2006

46

Femtosecond Pump−Probe Studies of Nitrosyl Chloride Photochemistry in Solution

Cooksey, Catherine C., Johnson, Kevin J., Reid, Philip J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 366 KB

english, 2006

47

Atom−Bond Pairwise Additive Representation for Cation−Benzene Potential Energy Surfaces: An ab Initio Validation Study

Albertí, M., Aguilar, A., Lucas, J. M., Pirani, F., Cappelletti, D., Coletti, C., Re, N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 216 KB

english, 2006

48

Experimental and Theoretical Studies of the Phenyl Radical Reaction with Propene

Park, J., Nam, G. J., Tokmakov, I. V., Lin, M. C.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 114 KB

english, 2006

49

Electronic Structure of Cobalt Carbide, CoC

Tzeli, Demeter, Mavridis, Aristides

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 583 KB

english, 2006