Volume 110; Issue 17

Journal of Physical Chemistry A

Volume 110; Issue 17

1

High-Resolution Infrared Spectroscopy of HCN−Zn n ( n = 1−4) Clusters: Structure Determination and Comparisons with Theory

Stiles, Paul L., Miller, Roger E.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 247 KB

english, 2006

2

Do NAD and NAT Form in Liquid Stratospheric Aerosols by Pseudoheterogeneous Nucleation?

Knopf, Daniel A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 195 KB

english, 2006

3

Interpretation of Hydrogen Bonding in the Weak and Strong Regions Using Conceptual DFT Descriptors

Özen, Alimet Sema, De Proft, Frank, Aviyente, Viktorya, Geerlings, Paul

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 144 KB

english, 2006

4

Thermochemistry of the Hypobromous and Hypochlorous Acids, HOBr and HOCl

Denis, Pablo A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 87 KB

english, 2006

5

Sparkle/AM1 Structure Modeling of Lanthanum (III) and Lutetium (III) Complexes

Freire, Ricardo O., da Costa, Nivan B., Rocha, Gerd B., Simas, Alfredo M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 91 KB

english, 2006

6

Conformational Stability From Temperature-Dependent Fourier Transform Infrared Spectra Of Noble Gas Solutions, r 0 Structural Parameters, and Barriers To Internal Rotation for Ethylamine †

Durig, James R., Zheng, Chao, Gounev, Todor K., Herrebout, Wouter A., van der Veken, Benjamin J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 138 KB

english, 2006

7

Photophysical Processes Involved within the Anisole−Thioindoxyl Dyad System

Bhattacharya, Sudeshna, Pradhan, Tarun K., De, Asish, Chaudhury, Shyamal Roy, De, Avijit K., Ganguly, Tapan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 186 KB

english, 2006

8

Thermodynamic Models of Aqueous Solutions Containing Inorganic Electrolytes and Dicarboxylic Acids at 298.15 K. 1. The Acids as Nondissociating Components

Clegg, Simon L., Seinfeld, John H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 501 KB

english, 2006

9

Resonance Raman Spectrum of the Solvated Electron in Methanol: Simulation within a Cluster Model

Neumann, Stefanie, Eisfeld, Wolfgang, Sobolewski, Andrzej L., Domcke, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 154 KB

english, 2006

10

Computational Studies on Polynitrohexaazaadmantanes as Potential High Energy Density Materials

Xu, Xiao-Juan, Xiao, He-Ming, Ju, Xue-Hai, Gong, Xue-Dong, Zhu, Wei-Hua

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 92 KB

english, 2006

11

Equilibrium Geometries and Associated Energetic Properties of Mixed Metal−Silicon Clusters from Global Optimization

Wu, Jianhua, Hagelberg, Frank

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 439 KB

english, 2006

12

Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with Monohalomethanes

Solimannejad, Mohammad, Scheiner, Steve

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 37 KB

english, 2006

13

Photofragmentation of the Fluorene Cation: II. Determination of the H-Loss Energy-Dependent Rate Constant

Van-Oanh, Nguyen-Thi, Désesquelles, Pierre, Bréchignac, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 220 KB

english, 2006

14

Photofragmentation of the Fluorene Cation: I. New Experimental Procedure Using Sequential Multiphoton Absorption

Van-Oanh, Nguyen-Thi, Désesquelles, Pierre, Douin, Stéphane, Bréchignac, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 142 KB

english, 2006

15

An ab Initio Study of the Absorption Spectra of Indirubin, Isoindigo, and Related Derivatives

Perpète, Eric A., Preat, Julien, André, Jean-Marie, Jacquemin, Denis

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 334 KB

english, 2006

16

Effect of Particle Size on the Oxidizability of Platinum Clusters

Xu, Ye, Shelton, William A., Schneider, William F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 441 KB

english, 2006

17

Evaluation of Effective Core Potentials and Basis Sets for the Prediction of the Geometries of Alkyltin Halides

Whittleton, Sarah R., Boyd, Russell J., Grindley, T. Bruce

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 37 KB

english, 2006

18

Assessment of Several Hybrid DFT Functionals for the Evaluation of Bond Length Alternation of Increasingly Long Oligomers

Jacquemin, Denis, Femenias, Antoine, Chermette, Henry, Ciofini, Ilaria, Adamo, Carlo, André, Jean-Marie, Perpète, Eric A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 129 KB

english, 2006

19

Theoretical UV Circular Dichroism of Cyclo( l -Proline- l -Proline)

Carlson, Kristine L., Lowe, Stephen L., Hoffmann, Mark R., Thomasson, Kathryn A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 42 KB

english, 2006

20

High-Precision Quantum Thermochemistry on Nonquasiharmonic Potentials: Converged Path-Integral Free Energies and a Systematically Convergent Family of Generalized Pitzer−Gwinn Approximations

Lynch, Vanessa Audette, Mielke, Steven L., Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 42 KB

english, 2006

21

An EPR Study of the C−O Bond Activation of 1,2-Epoxybutane by Ground-State Al Atoms

Joly, Helen A., Beaudet, Luc, Dai, Xiaobing

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 275 KB

english, 2006

22

Singlet and Triplet Excited-State Interactions and Photochemical Reactivity of Phenyleneethynylene Oligomers

Sudeep, P. K., James, P. V., Thomas, K. George, Kamat, Prashant V.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 239 KB

english, 2006

23

Infrared Spectroscopic and Density Functional Theory Studies on the CO Dissociation by Scandium and Yttrium Dimers

Jiang, Ling, Xu, Qiang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

24

Effect of Electrolytes on the Excited-State Proton Transfer and Geminate Recombination

Leiderman, Pavel, Gepshtein, Rinat, Uritski, Anna, Genosar, Liat, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 417 KB

english, 2006

25

Atomistic Molecular Modeling of the Effect of Chromophore Concentration on the Electro-optic Coefficient in Nonlinear Optical Polymers

Leahy-Hoppa, M. R., Cunningham, P. D., French, J. A., Hayden, L. M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 375 KB

english, 2006

26

Intertrimer and Intratrimer Metallophilic and Excimeric Bonding in the Ground and Phosphorescent States of Trinuclear Coinage Metal Pyrazolates: A Computational Study

Grimes, Tom, Omary, Mohammad A., Dias, H. V. Rasika, Cundari, Thomas R.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 437 KB

english, 2006

27

Bis(trifluoroaceto) Disulfide (CF 3 C(O)OSSOC(O)CF 3 ): A HeI Photoelectron Spectroscopy and Theoretical Study

Zeng, Xiaoqing, Ge, Maofa, Sun, Zheng, Wang, Dianxun

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 359 KB

english, 2006

28

A Theoretical Study of Properties and Reactions Involving Arsenic and Selenium Compounds Present in Coal Combustion Flue Gases

Urban, David R., Wilcox, Jennifer

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 45 KB

english, 2006

29

Direct Dynamics Study on Hydrogen Abstraction Reaction of CF 3 CF 2 CH 2 OH with OH Radical

Wang, Ying, Liu, Jing-yao, Li, Ze-sheng, Wang, Li, Wu, Jia-yan, Sun, Chia-chung

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 351 KB

english, 2006

30

Ab Initio MO Analysis of Interaction Paths between Radicals in Ferromagnetic Organic Systems

Orimoto, Yuuichi, Imai, Takahiro, Naka, Kazunari, Aoki, Yuriko

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 186 KB

english, 2006

31

A Combined Experimental and Theoretical Study on the Conformational Behavior of a Calix[6]arene

Boulet, Béatrice, Joubert, Laurent, Cote, Gérard, Bouvier-Capely, Céline, Cossonnet, Catherine, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 436 KB

english, 2006

32

EPR Theoretical Study of Local Molecular Structure and Thermal Expansion Coefficient for Octahedral Mn 2+ Centers in Zinc Fluosilicate

Mao, Ai-Jie, Kuang, Xiao-Yu, Wang, Hui, Lu, Cheng

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 71 KB

english, 2006

33

BAC-MP4 Predictions of Thermochemistry for Gas-Phase Antimony Compounds in the Sb−H−C−O−Cl System

Skulan, Andrew J., Nielsen, Ida M. B., Melius, Carl F., Allendorf, Mark D.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 109 KB

english, 2006

34

Guanine Alkylation by Ethylene Oxide: Calculation of Chemical Reactivity

Kranjc, Agata, Mavri, Janez

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 90 KB

english, 2006

35

Quantum-Chemical Predictions of Redox Potentials of Organic Anions in Dimethyl Sulfoxide and Reevaluation of Bond Dissociation Enthalpies Measured by the Electrochemical Methods

Fu, Yao, Liu, Lei, Wang, Yi-Min, Li, Jia-Ning, Yu, Tang-Qing, Guo, Qing-Xiang

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 392 KB

english, 2006

36

Spectroscopic Characterization of Peroxynitrous Acid in cis-perp Configurations

Li, Eunice X. J., Konen, Ian M., Lester, Marsha I., McCoy, Anne B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 149 KB

english, 2006

37

Theoretical Investigation of the (Hyper)polarizabilities of Pyrrole Homologues C 4 H 4 XH (X = N, P, As, Sb, Bi). A Coupled-Cluster and Density Functional Theory Study

Alparone, Andrea, Reis, Heribert, Papadopoulos, Manthos G.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 103 KB

english, 2006

38

Larger Water Clusters with Edges and Corners on Their Way to Ice: Structural Trends Elucidated with an Improved Parallel Evolutionary Algorithm

Bandow, Bernhard, Hartke, Bernd

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 1017 KB

english, 2006

39

Quantification of Intramolecular Nonbonding Interactions in Organochalcogens

Roy, Dipankar, Sunoj, Raghavan B.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 83 KB

english, 2006

40

Transannular Distance Dependence of Stabilization Energy of the Intramolecular Dimer Radical Cation of Cyclophanes

Fujitsuka, Mamoru, Cho, Dae Won, Tojo, Sachiko, Yamashiro, Satoko, Shinmyozu, Teruo, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 117 KB

english, 2006

41

Thermodynamic Models of Aqueous Solutions Containing Inorganic Electrolytes and Dicarboxylic Acids at 298.15 K. 2. Systems Including Dissociation Equilibria

Clegg, Simon L., Seinfeld, John H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 322 KB

english, 2006

42

Oxidation of Gas-Phase Protactinium Ions, Pa + and Pa 2+ : Formation and Properties of PaO 22+ (g), Protactinyl

Santos, Marta, Pires de Matos, António, Marçalo, Joaquim, Gibson, John K., Haire, Richard G., Tyagi, Rajni, Pitzer, Russell M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 132 KB

english, 2006

43

Pathways and Rate Coefficients for the Decomposition of Vinoxy and Acetyl Radicals

Senosiain, Juan P., Klippenstein, Stephen J., Miller, James A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 184 KB

english, 2006

44

Anomalous Excited-State Dynamics of Lucifer Yellow CH in Solvents of High Polarity: Evidence for an Intramolecular Proton Transfer

Panda, Debashis, Mishra, Padmaja P., Khatua, Saumyakanti, Koner, Apurba L., Sunoj, Raghavan B., Datta, Anindya

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 245 KB

english, 2006

45

Studies of the Inner Reorganization Energies of the Cation Radicals of 1,4-Bis(dimethylamino)benzene, 9,10-Bis(dimethylamino)anthracene, and 3,6-Bis(dimethylamino)durene by Photoelectron Spectroscopy and Reinterpretation of the Mechanism of the Electrochemical Oxidation of the Parent Diamines

Gruhn, Nadine E., Macías-Ruvalcaba, Norma A., Evans, Dennis H.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 131 KB

english, 2006

46

Isomeric Effects in the Gas-Phase Reactions of Dichloroethene, C 2 H 2 Cl 2 , with a Series of Cations

Mikhailov, Victor A., Parkes, Michael A., Tuckett, Richard P., Mayhew, Chris A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 166 KB

english, 2006

47

On the Coupling of Vibrational Relaxation with the Dissociation−Recombination Kinetics: From Dynamics to Aerospace Applications

Capitelli, M., Colonna, G., Esposito, F.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 42 KB

english, 2006

48

Structure and Stability of Salicylic Acid−Water Complexes and the Effect of Molecular Hydration on the Spectral Properties of Salicylic Acid

Tiwari, Ashwani Kumar, Sathyamurthy, N.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 269 KB

english, 2006

49

On the Electron Donor and the Electrophilic Substitution Activating Abilities of Substituents in Uracil

González Moa, María J., Mosquera, Ricardo A.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 148 KB

english, 2006

50

A Gas- and Condensed-Phase Density Functional Study of Donor−Acceptor Complexes of Sulfur Trioxide

Ida, Brian N., Fudacz, Peter S., Pulsifer, Douglas H., Standard, Jean M.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 164 KB

english, 2006

51

Enthalpies of Hydration of N -Methylacetamide by One, Two, and Three Waters and the Effect upon the CO Stretching Frequency. An Ab Initio DFT Study

Dannenberg, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 165 KB

english, 2006