Volume 112; Issue 46

Journal of Physical Chemistry A

Volume 112; Issue 46

1

Predicting Solid-State Heats of Formation of Newly Synthesized Polynitrogen Materials by Using Quantum Mechanical Calculations

Abou-Rachid, H., Song, Y., Hu, A., Dudiy, S., Zybin, S. V., Goddard, W. A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 812 KB

english, 2008

2

Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations

Radoń, Mariusz, Pierloot, Kristine

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 227 KB

english, 2008

3

Photophysical and Theoretical Investigations on Fullerene/Phthalocyanine Supramolecular Complexes

Ray, Anamika, Goswami, Dibakar, Chattopadhyay, Subrata, Bhattacharya, Sumanta

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 4.21 MB

english, 2008

4

Estimation of Dissociation Energy in Donor−Acceptor Complex AuCl·PPh 3 via Topological Analysis of the Experimental Electron Density Distribution Function

Borissova, Alexandra O., Korlyukov, Alexander A., Antipin, Mikhail Yu., Lyssenko, Konstantin A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 283 KB

english, 2008

5

Ab Initio Molecular Dynamics Study on the Electron Capture Processes of Protonated Methane (CH 5+ )

Tachikawa, Hiroto, Orr-Ewing, Andrew J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.15 MB

english, 2008

6

Reaction of the 4-Biphenylnitrenium Ion with 4-Biphenyl Azide to Produce a 4,4′-Azobisbiphenyl Stable Product: A Time-Resolved Resonance Raman and Density Functional Theory Study

Xue, Jiadan, Du, Yong, Guan, Xiangguo, Guo, Zhen, Phillips, David Lee

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 415 KB

english, 2008

7

Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method

Fedorov, Dmitri G., Jensen, Jan H., Deka, Ramesh C., Kitaura, Kazuo

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 317 KB

english, 2008

8

Combined Crystallographic and Solution Molecular Dynamics Study of Allosteric Effects in Ester and Ketone p - tert -Butylcalix[4]arene Derivatives and Their Complexes with Acetonitrile, Cd(II), and Pb(II)

de Araujo, Alexandre S., Piro, Oscar E., Castellano, Eduardo E., Danil de Namor, Angela F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 585 KB

english, 2008

9

Transferable Specific Scaling Factors for Interpretation of Infrared Spectra of Biomolecules from Density Functional Theory

Bouteiller, Yves, Gillet, Jean-Christophe, Grégoire, Gilles, Schermann, Jean Pierre

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 85 KB

english, 2008

10

Spectroscopic and Structural Signature of the CH−O Hydrogen Bond

Scheiner, Steve, Kar, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 373 KB

english, 2008

11

Luminescence Quenching by Reversible Ionization or Exciplex Formation/Dissociation

Ivanov, Anatoly I., Burshtein, Anatoly I.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 200 KB

english, 2008

12

Photophysical and Electrochemical Properties of meso -Substituted Thien-2-yl Zn(II) Porphyrins

Rochford, Jonathan, Botchway, Stanley, McGarvey, John J., Rooney, A. Denise, Pryce, Mary T.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.11 MB

english, 2008

13

Reaction Electronic Flux: A New Concept To Get Insights into Reaction Mechanisms. Study of Model Symmetric Nucleophilic Substitutions

Echegaray, Eleonora, Toro-Labbé, Alejandro

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 316 KB

english, 2008

14

Infrared Optical Constants of Highly Diluted Sulfuric Acid Solution Droplets at Cirrus Temperatures

Wagner, Robert, Benz, Stefan, Bunz, Helmut, Möhler, Ottmar, Saathoff, Harald, Schnaiter, Martin, Leisner, Thomas, Ebert, Volker

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.62 MB

english, 2008

15

Acido-Base Behavior of Hydroxamic Acids: Experimental and Ab Initio Studies on Hydroxyureas

Vrček, Ivana Vinković, Kos, Ivan, Weitner, Tin, Biruš, Mladen

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 315 KB

english, 2008

16

OH Formation from O and H Atoms Physisorbed on a Graphitic Surface through the Langmuir−Hinshelwood Mechanism: A Quasi-Classical Approach

Bergeron, H., Rougeau, N., Sidis, V., Sizun, M., Teillet-Billy, D., Aguillon, F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 224 KB

english, 2008

17

First- and Second-Order Polarizabilities of Simple Merocyanines. An Experimental and Theoretical Reassessment of the Two-Level Model

Momicchioli, Fabio, Ponterini, Glauco, Vanossi, Davide

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 603 KB

english, 2008

18

Phase Diagrams and Water Activities of Aqueous Dicarboxylic Acid Systems of Atmospheric Importance

Beyer, Keith D., Friesen, Katherine, Bothe, Jameson R., Palet, Benjamin

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 314 KB

english, 2008

19

Thermodynamics of Heterogeneous Crystal Nucleation in Contact and Immersion Modes

Djikaev, Y. S., Ruckenstein, E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 179 KB

english, 2008

20

Heterogeneous Ozone Oxidation Reactions of 1-Pentene, Cyclopentene, Cyclohexene, and a Menthenol Derivative Studied by Sum Frequency Generation

Stokes, Grace Y., Buchbinder, Avram M., Gibbs-Davis, Julianne M., Scheidt, Karl A., Geiger, Franz M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.03 MB

english, 2008

21

Structural Properties of l -X- l -Met- l -Ala Phosphonate Tripeptides: A Combined FT-IR, FT-RS, and SERS Spectroscopy Studies and DFT Calculations

Podstawka, Edyta, Kafarski, Paweł, Proniewicz, Leonard M.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.06 MB

english, 2008

22

The Important Role of Lone-Pairs in Force Field (MM4) Calculations on Hydrogen Bonding in Alcohols

Lii, Jenn-Huei, Allinger, Norman L.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.48 MB

english, 2008

23

Mixed Quantum-Classical Reaction Path Dynamics of C 2 H 5 F → C 2 H 4 + HF

Stopera, Christopher J., Bladow, Landon L., Thweatt, W. David, Page, Michael

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 424 KB

english, 2008

24

The Nature of the Interactions between Pt 4 Cluster and the Adsorbates · H, · OH, and H 2 O

Parreira, Renato L. T., Caramori, Giovanni F., Galembeck, Sérgio E., Huguenin, Fritz

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.93 MB

english, 2008

25

Monitoring Reaction Intermediates in the FeCl 3 -Catalyzed Michael Reaction by Nuclear Inelastic Scattering

Asthalter, T., Rajagopalan, S., Kauf, Th., Rabe, V., Christoffers, J.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 193 KB

english, 2008

26

Breaking Bonds of Open-Shell Species with the Restricted Open-Shell Size Extensive Left Eigenstate Completely Renormalized Coupled-Cluster Method

Ge, Yingbin, Gordon, Mark S., Piecuch, Piotr, Włoch, Marta, Gour, Jeffrey R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 2.64 MB

english, 2008

27

Theoretical Modeling of the Doping Process in Polypyrrole by Calculating UV/Vis Absorption Spectra of Neutral and Charged Oligomers

Okur, Serife, Salzner, Ulrike

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 3.02 MB

english, 2008

28

Photoelectron Spectroscopic and Theoretical Study of Aromatics−Pb m Anionic Complexes (Aromatics = C 6 H 5 , C 5 H 4 N, C 4 H 3 O, and C 4 H 4 N; m = 1−4): A Comparative Study

Sun, Zhang, Sun, Shutao, Liu, Hongtao, Zhu, Qihe, Gao, Zhen, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 958 KB

english, 2008

29

Photoreaction of Thioxanthone with Indolic and Phenolic Derivatives of Biological Relevance: Magnetic Field Effect Study

Das, Doyel, Nath, Deb Narayan

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.23 MB

english, 2008

30

Structure and Relative Stability of Drum-like C 4 n N 2 n ( n = 3−8) Cages and Their Hydrogenated Products C 4 n H 4 n N 2 n ( n = 3−8) Cages

Shi, Liang-Wei, Chen, Bin, Zhou, Jun-Hong, Zhang, Tao, Kang, Qiang, Chen, Min-Bo

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 964 KB

english, 2008

31

Unimolecular Dissociation Reactions of Methyl Benzoate Radical Cation

Huang, Yiqun, Peterman, Scott, Tichy, Shane E., North, Simon W., Russell, David H.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 485 KB

english, 2008

32

A Computational Study of Tetrafluoro-[2.2]Cyclophanes

Caramori, Giovanni F., Galembeck, Sérgio E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.54 MB

english, 2008

33

Application of Double Ionization State-Specific Equation of Motion Coupled Cluster Method to Organic Diradicals

Demel, Ondřej, Shamasundar, K. R., Kong, Liguo, Nooijen, Marcel

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 96 KB

english, 2008

34

C 60 Buckminsterfullerene High Yields Unraveled

Curl, R. F., Lee, Mi Kyung, Scuseria, G. E.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 87 KB

english, 2008

35

Molecular Reorientation of Liquid Water Studied with Femtosecond Midinfrared Spectroscopy

Bakker, H. J., Rezus, Y. L. A., Timmer, R. L. A.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 219 KB

english, 2008

36

Theoretical Kinetic Study of Thermal Unimolecular Decomposition of Cyclic Alkyl Radicals

Sirjean, B., Glaude, P. A., Ruiz-Lopèz, M. F., Fournet, R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 734 KB

english, 2008

37

Matrix Isolation FTIR Spectroscopic and Theoretical Study of 3,3-Dichloro-1,1,1-Trifluoropropane (HCFC-243)

Lucena, J. R., Sharma, A., Reva, I. D., Araújo, R. M. C. U., Ventura, E., do Monte, S. A., Braga, C. F., Ramos, M. N., Fausto, R.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 426 KB

english, 2008

38

Analytic Calculations of Vibrational Hyperpolarizabilities in the Atomic Orbital Basis

Thorvaldsen, Andreas J., Ruud, Kenneth, Jaszuński, Michał

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 116 KB

english, 2008

39

Environment Effects on the CO Vibrational Shifts in Erbium Complexes: A Quantum Chemical Study

Ottonelli, Massimo, Musso, Gianfranco, Dellepiane, Giovanna

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 85 KB

english, 2008

40

Study of Potassium O , O ′-Dibutyldithiophosphate Combining DFT, 31 P CP/MAS NMR and Infrared Spectroscopy

Hellström, Pär, Larsson, Anna-Carin, Fredriksson, Andreas, Holmgren, Allan, Öberg, Sven

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 931 KB

english, 2008

41

Excess Electrons Bound to Small Ammonia Clusters

Sommerfeld, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 571 KB

english, 2008

42

Density Functional Study of Methyl Radical Association Kinetics

Zheng, Jingjing, Zhang, Shuxia, Truhlar, Donald G.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 99 KB

english, 2008

43

Analysis of the Electronic Origin of the 1J CH Spin−Spin Coupling Trend in 1-X-Cyclopropanes: Experimental and DFT Study

Neto, Álvaro Cunha, Santos, Francisco P. dos, Contreras, Rubén H., Rittner, Roberto, Tormena, Cláudio F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 69 KB

english, 2008

44

Atomic Alignment Effect on the Branching to ArCl* and CCl 2 * Formation in the Reaction of Oriented Ar( 3 P 2 , M J =2) + CCl 4

Yasuda, K., Ohoyama, H., Kasai, T.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 473 KB

english, 2008

45

A Coupled Molecular Dynamics and XANES Data Analysis Investigation of Aqueous Cadmium(II)

D’Angelo, Paola, Migliorati, Valentina, Mancini, Giordano, Chillemi, Giovanni

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 1.47 MB

english, 2008

46

Clustering of Nonpolar Organic Compounds in Lipid Media: Evidence and Implications

Wild, Edward, Cabrerizo, Ana, Dachs, Jordi, Jones, Kevin C.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 699 KB

english, 2008

47

I(+1) Transfer from Diiodomalonic Acid to Malonic Acid and a Complete Inhibition of the CO and CO 2 Evolution in the Briggs−Rauscher Reaction by Resorcinol

Onel, Lavinia, Bourceanu, Gelu, Wittmann, Maria, Noszticzius, Zoltán, Szabó, Gabriella

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 124 KB

english, 2008

48

Size-Restricted Proton Transfer within Toluene-Methanol Cluster Ions

Chiang, Chi-Tung, Shores, Kevin S., Freindorf, Marek, Furlani, Thomas, DeLeon, Robert L., Garvey, James F.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 656 KB

english, 2008

49

A New Yardstick for Benzenoid Polycyclic Aromatic Hydrocarbons

Pompe, Matevz, Randić, Milan, Balaban, Alexandru T.

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 441 KB

english, 2008

50

Complexation of Phenols and Thiophenol by Phosphine Oxides and Phosphates. Extraction, Isothermal Titration Calorimetry, and ab Initio Calculations

Cuypers, Ruud, Burghoff, Bernhard, Marcelis, Antonius T. M., Sudhölter, Ernst J. R., de Haan, André B., Zuilhof, Han

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 484 KB

english, 2008

51

Solvation Dynamics of Coumarin 153 in Alcohols Confined in Silica Nanochannels

Kamijo, Toshio, Yamaguchi, Akira, Suzuki, Shintaro, Teramae, Norio, Itoh, Tetsuji, Ikeda, Takuji

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 223 KB

english, 2008