Volume 118; Issue 36

Journal of Physical Chemistry A

Volume 118; Issue 36

1

Relativistic and Electron-Correlation Effects on the Nuclear Magnetic Resonance Shieldings of Molecules Containing Tin and Lead Atoms

Maldonado, Alejandro F., Aucar, Gustavo A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 696 KB

english, 2014

2

Collisional Energy Transfer in Highly Excited Molecules

Houston, Paul L., Conte, Riccardo, Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.07 MB

english, 2014

3

Cyclic and Acyclic Fructose Conformers in the Gas Phase: A Large-Scale Second-Order Perturbation Theory Study

Szczepaniak, Marek, Moc, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.27 MB

english, 2014

4

Photoinduced Oxidation of Water in the Pyridine–Water Complex: Comparison of the Singlet and Triplet Photochemistries

Liu, Xiaojun, Sobolewski, Andrzej L., Domcke, Wolfgang

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 890 KB

english, 2014

5

Unexpected Primary Reactions for Thermolysis of 1,1-Diamino-2,2-dinitroethylene (FOX-7) Revealed by ab Initio Calculations

Kiselev, Vitaly G., Gritsan, Nina P.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.16 MB

english, 2014

6

Mechanochemistry: The Effect of Dynamics

Smalø, Hans S., Rybkin, Vladimir V., Klopper, Wim, Helgaker, Trygve, Uggerud, Einar

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.61 MB

english, 2014

7

Effect of Hydration on the Kinetics of Proton-Bound Dimer Formation: Experimental and Theoretical Study

Valadbeigi, Younes, Farrokhpour, Hossein, Tabrizchi, Mahmoud

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.35 MB

english, 2014

8

Comprehensive Analysis of Energy Minima of the 20 Natural Amino Acids

Yuan, Yongna, Mills, Matthew J. L., Popelier, Paul L. A., Jensen, Frank

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.45 MB

english, 2014

9

Trajectory Study of Energy Transfer and Unimolecular Dissociation of Highly Excited Allyl with Argon

Conte, Riccardo, Houston, Paul L., Bowman, Joel M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.11 MB

english, 2014

10

Correction and Addition to “Vibrational Anharmonicities and Reactivity of Tetrafluoroethylene”

Fuß, Werner, Robertson, Evan G., Medcraft, Chris, Appadoo, Dominique R. T.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 179 KB

english, 2014

11

Reactivity of Cl Atom with Triple-Bonded Molecules. An Experimental and Theoretical Study with Alcohols

Alwe, H. D., Sharma, A., Walavalkar, M. P., Dhanya, S., Naik, P. D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.61 MB

english, 2014

12

Distribution of Topologically Distinct Isomers of Water Clusters and Dipole Moments of Constituent Water Molecules at Finite Atmospheric Temperatures

Akase, Dai, Aida, Misako

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 558 KB

english, 2014

13

207 Pb and 119 Sn Solid-State NMR and Relativistic Density Functional Theory Studies of the Historic Pigment Lead–Tin Yellow Type I and Its Reactivity in Oil Paintings

Catalano, Jaclyn, Murphy, Anna, Yao, Yao, Alkan, Fahri, Zumbulyadis, Nicholas, Centeno, Silvia A., Dybowski, Cecil

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.15 MB

english, 2014

14

Density-Based Partitioning Methods for Ground-State Molecular Calculations

Nafziger, Jonathan, Wasserman, Adam

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.57 MB

english, 2014

15

Elucidating the Ring Inversion Mechanism(s) for Biscalixarenes

Murphy, Paul, Dalgarno, Scott J., Paterson, Martin J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.24 MB

english, 2014

16

Tracking of Azobenzene Isomerization by X-ray Emission Spectroscopy

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 781 KB

english, 2014

17

Photodissociation of Pyrene Cations: Structure and Energetics from C 16 H 10+ to C 14+ and Almost Everything in Between

West, Brandi, Useli-Bacchitta, Francesca, Sabbah, Hassan, Blanchet, Valérie, Bodi, Andras, Mayer, Paul M., Joblin, Christine

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.95 MB

english, 2014

18

Theoretical Study on Reaction Mechanism of Ground-State Cyano Radical with 1,3-Butadiene: Prospect of Pyridine Formation

Sun, B. J., Huang, C. H., Chen, S. Y., Chen, S. H., Kaiser, R. I., Chang, A. H. H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.04 MB

english, 2014

19

Intramolecular Charge Transfer of Push–Pull Pyridinium Salts in the Triplet Manifold

Carlotti, Benedetta, Consiglio, Giuseppe, Elisei, Fausto, Fortuna, Cosimo G., Mazzucato, Ugo, Spalletti, Anna

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.21 MB

english, 2014

20

Alternating Metastable/Stable Pattern in the Mercuric Iodide Crystal Formation Outside the Ostwald Rule of Stages

Ayass, Mahmoud M., Abi Mansour, Andrew, Al-Ghoul, Mazen

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 328 KB

english, 2014

21

Reactions of Atomic Hydrogen with Formic Acid and Carbon Monoxide in Solid Parahydrogen I: Anomalous Effect of Temperature

Paulson, Leif O., Mutunga, Fredrick M., Follett, Shelby E., Anderson, David T.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.32 MB

english, 2014

22

Formation of Bare UO 22+ and NUO + by Fragmentation of Gas-Phase Uranyl–Acetonitrile Complexes

Van Stipdonk, Michael J., Michelini, Maria del Carmen, Plaviak, Alexandra, Martin, Dean, Gibson, John K.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.23 MB

english, 2014

23

Core Excitation, Specific Dissociation, and the Effect of the Size of Aromatic Molecules Connected to Oxygen: Phenyl Ether and 1,3-Diphenoxybenzene

Lin, Yi-Shiue, Lin, Shu-Yu, Lee, Yuan T., Tseng, Chien-Ming, Ni, Chi-Kung, Liu, Chen-Lin, Tsai, Cheng-Cheng, Chen, Jien-Lian, Hu, Wei-Ping

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 6.24 MB

english, 2014

24

Structure, Stability, and Spectroscopic Properties of H-Bonded Complexes of HOSO and CH 3 SO with H 2 O

Lesar, Antonija, Tušar, Simona

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.91 MB

english, 2014

25

Isomerization of cis -1,2-Dimethylcyclohexane in Single-Pulse Shock Tube Experiments

Rosado-Reyes, Claudette M., Tsang, Wing

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 970 KB

english, 2014

26

Kinetic Study of the OH Radical Reaction with Phenylacetylene

Abhinavam Kailasanathan, Ranjith Kumar, Thapa, Juddha, Goulay, Fabien

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 815 KB

english, 2014

27

Long-Range Chemical Sensitivity in the Sulfur K-Edge X-ray Absorption Spectra of Substituted Thiophenes

George, Graham N., Hackett, Mark J., Sansone, Michael, Gorbaty, Martin L., Kelemen, Simon R., Prince, Roger C., Harris, Hugh H., Pickering, Ingrid J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.36 MB

english, 2014

28

Quantum Chemistry Guide to PTRMS Studies of As-Yet Undetected Products of the Bromine-Atom Initiated Oxidation of Gaseous Elemental Mercury

Dibble, Theodore S., Zelie, Matthew J., Jiao, Yuge

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.93 MB

english, 2014

29

Analysis of CF···FC Interactions on Cyclohexane and Naphthalene Frameworks

Cormanich, Rodrigo A., Rittner, Roberto, O’Hagan, David, Bühl, Michael

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 552 KB

english, 2014

30

Computational Study on the Kinetics and Mechanism of the Carbaryl + OH Reaction

Zavala-Oseguera, Claudia, Galano, Annia, Merino, Gabriel

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 839 KB

english, 2014

31

Quantum Yields and Reaction Times of Photochromic Diarylethenes: Nonadiabatic Ab Initio Molecular Dynamics for Normal- and Inverse-Type

Wiebeler, Christian, Schumacher, Stefan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.47 MB

english, 2014

32

Design and Computational Characterization of Non-Fullerene Acceptors for Use in Solution-Processable Solar Cells

Rutledge, Lesley R., McAfee, Seth M., Welch, Gregory C.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.91 MB

english, 2014

33

The Formic Acid–Nitric Acid Complex: Microwave Spectrum, Structure, and Proton Transfer

Mackenzie, Rebecca B., Dewberry, Christopher T., Leopold, Kenneth R.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 368 KB

english, 2014

34

Molecular Interaction of Pinic Acid with Sulfuric Acid: Exploring the Thermodynamic Landscape of Cluster Growth

Elm, Jonas, Kurtén, Theo, Bilde, Merete, Mikkelsen, Kurt V.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.29 MB

english, 2014

35

Graph Theoretical Analysis on the Kinetic Rate Equations of Linear Chain and Cyclic Reaction Networks

Karmakar, Somnath, Mandal, Bholanath

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 458 KB

english, 2014

36

Reactions of Atomic Hydrogen with Formic Acid and Carbon Monoxide in Solid Parahydrogen II: Deuterated Reaction Studies

Wonderly, William R., Anderson, David T.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.67 MB

english, 2014

37

Theoretical Study of the Hydration of Atmospheric Nucleation Precursors with Acetic Acid

Zhu, Yu-Peng, Liu, Yi-Rong, Huang, Teng, Jiang, Shuai, Xu, Kang-Ming, Wen, Hui, Zhang, Wei-Jun, Huang, Wei

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 5.81 MB

english, 2014