Volume 117; Issue 40

Journal of Physical Chemistry A

Volume 117; Issue 40

1

Direct Measurements of Rate Constants for the Reactions of CH 3 Radicals with C 2 H 6 , C 2 H 4 , and C 2 H 2 at High Temperatures

Peukert, S. L., Labbe, N. J., Sivaramakrishnan, R., Michael, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 701 KB

english, 2013

2

H 2 Reactions on Palladium Clusters

Pelzer, Adam W., Jellinek, Julius, Jackson, Koblar A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.05 MB

english, 2013

3

Comparative Studies of Structural, Thermal, Optical, and Electrochemical Properties of Azines with Different End Groups with Their Azomethine Analogues toward Application in (Opto)Electronics

Sek, Danuta, Siwy, Mariola, Bijak, Katarzyna, Grucela-Zajac, Marzena, Malecki, Grzegorz, Smolarek, Karolina, Bujak, Lukasz, Mackowski, Sebastian, Schab-Balcerzak, Ewa

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.04 MB

english, 2013

4

Unraveling the Origin of the Relative Stabilities of Group 14 M 2 N 22+ (M, N = C, Si, Ge, Sn, and Pb) Isomer Clusters

Díaz-Cervantes, Erik, Poater, Jordi, Robles, Juvencio, Swart, Marcel, Solà, Miquel

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.68 MB

english, 2013

5

Intramolecular Interactions in 2-Aminoethanol and 3-Aminopropanol

Thomsen, Ditte L., Axson, Jessica L., Schrøder, Sidsel D., Lane, Joseph R., Vaida, Veronica, Kjaergaard, Henrik G.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.42 MB

english, 2013

6

Microwave Spectrum and Conformational Properties of 4-Isocyano-1-butyne (HC≡CCH 2 CH 2 N≡C)

Samdal, Svein, Møllendal, Harald, Guillemin, Jean-Claude

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 662 KB

english, 2013

7

Conformational Space and Photochemistry of Tyramine Isolated in Argon and Xenon Cryomatrixes

Giuliano, Barbara M., Melandri, Sonia, Reva, Igor, Fausto, Rui

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.49 MB

english, 2013

8

Isoconversional Kinetic Analysis of Decomposition of Nitroimidazoles: Friedman method vs Flynn–Wall–Ozawa Method

Venkatesh, M., Ravi, P., Tewari, Surya P.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 778 KB

english, 2013

9

Side Chain Flexibility in Perfluorosulfonic Acid Ionomers: An ab Initio Study

Clark, Jeffrey K., Paddison, Stephen J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.05 MB

english, 2013

10

Pnicogen Bonded Complexes of PO 2 X (X = F, Cl) with Nitrogen Bases

Alkorta, Ibon, Elguero, José, Del Bene, Janet E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 285 KB

english, 2013

11

Magnitude and Mechanism of Charge Enhancement of CH··O Hydrogen Bonds

Adhikari, Upendra, Scheiner, Steve

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 634 KB

english, 2013

12

Atmospheric Significance of Water Clusters and Ozone–Water Complexes

Anglada, Josep M., Hoffman, Gerald J., Slipchenko, Lyudmila V., M.Costa, Marilia, Ruiz-López, Manuel F., Francisco, Joseph S.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.29 MB

english, 2013

13

Syntheses, Structural, Computational, and Thermal Analysis of Acid–Base Complexes of Picric Acid with N-Heterocyclic Bases

Goel, Nidhi, Singh, Udai P.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.80 MB

english, 2013

14

Systematic Theoretical Study of Non-nuclear Electron Density Maxima in Some Diatomic Molecules

Terrabuio, Luiz A., Teodoro, Tiago Q., Rachid, Marina G., Haiduke, Roberto L. A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 780 KB

english, 2013

15

Correction to “Effects of Roaming Trajectories on the Transition State Theory Rates of a Reduced-Dimensional Model of Ketene Isomerization”

Ulusoy, Inga S., Stanton, John F., Hernandez, Rigoberto

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 420 KB

english, 2013

16

Electronic Structure and Optical Properties of the Thiolate-Protected Au 28 (SMe) 20 Cluster

Knoppe, Stefan, Malola, Sami, Lehtovaara, Lauri, Bürgi, Thomas, Häkkinen, Hannu

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.92 MB

english, 2013

17

Improved ReaxFF Force Field Parameters for Au–S–C–H Systems

Bae, Gyun-Tack, Aikens, Christine M.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 3.35 MB

english, 2013

18

Correction to “Enthalpies of Formation of N-Substituted Pyrazoles and Imidazoles”

Mó, Otilia, Yáñez, Manuel, Roux, María Victoria, Jiménez, Pilar, Dávalos, Juan Z., Ribeiro da Silva, Manuel A. V., Ribeiro da Silva, Maria das Dores M. C., Matos, M. Agostinha R., Amaral, Luisa M. P.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 111 KB

english, 2013

19

Thermally and Chemically Stable Mixed Valence Copper Oxide Cluster Ions Revealed by Post Heating

Morita, Keisuke, Sakuma, Kazuko, Miyajima, Ken, Mafuné, Fumitaka

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.64 MB

english, 2013

20

Substituent Effect on the Photoreduction Kinetics of Benzophenone

Demeter, Attila, Horváth, Klaudia, Böőr, Katalin, Molnár, Laura, Soós, Tibor, Lendvay, György

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.46 MB

english, 2013

21

Bond Cleavage During Isobutanol Thermal Decomposition and the Breaking of C–C Bonds in Alcohols at High Temperatures

Rosado-Reyes, Claudette, Tsang, Wing

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1018 KB

english, 2013

22

Influence of Intramolecular f-f Interactions on Nuclear Spin Driven Quantum Tunneling of Magnetizations in Quadruple-Decker Phthalocyanine Complexes Containing Two Terbium or Dysprosium Magnetic Centers

Fukuda, Takamitsu, Matsumura, Kazuya, Ishikawa, Naoto

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.36 MB

english, 2013

23

Correction to Polyradicals of Polycyclic Aromatic Hydrocarbons as Finite Size Models of Graphene: Highly Open-Shell Nature, Symmetry Breaking, and Enhanced-Edge Electron Density

Yadav, Amarjeet, Mishra, P. C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 101 KB

english, 2013

24

Effect of Hydrogen Bond Formation on the NMR Properties of Glycine–HCN Complexes

da Silva, Arnaldo Machado, Ghosh, Angsula, Chaudhuri, Puspitapallab

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.18 MB

english, 2013

25

Reactions of Fe + and FeO + with C 2 H 2 , C 2 H 4 , and C 2 H 6 : Temperature-Dependent Kinetics

Ard, Shaun G., Melko, Joshua J., Fournier, Joseph A., Shuman, Nicholas S., Viggiano, Albert A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 919 KB

english, 2013

26

Pump and Probe of Ultrafast Charge Reorganization in Small Peptides: A Computational Study through Sudden Ionizations

Kuś, T., Mignolet, B., Levine, R. D., Remacle, F.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.72 MB

english, 2013

27

Influence of Humidity, Temperature, and Radicals on the Formation and Thermal Properties of Secondary Organic Aerosol (SOA) from Ozonolysis of β-Pinene

Emanuelsson, Eva U., Watne, Ågot K., Lutz, Anna, Ljungström, Evert, Hallquist, Mattias

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

28

Triplet State Formation in Photoexcited Slip-Stacked Perylene-3,4:9,10-bis(dicarboximide) Dimers on a Xanthene Scaffold

Lefler, Kelly M., Brown, Kristen E., Salamant, Walter A., Dyar, Scott M., Knowles, Kathryn E., Wasielewski, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.88 MB

english, 2013

29

Superaromatic Stabilization Energy as a Novel Local Aromaticity Index for Polycyclic Aromatic Hydrocarbons

Aihara, Jun-ichi, Makino, Masakazu, Sakamoto, Kenkichi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.42 MB

english, 2013

30

Advanced Nanocluster Ion Source Based on High-Power Impulse Magnetron Sputtering and Time-Resolved Measurements of Nanocluster Formation

Zhang, Chuhang, Tsunoyama, Hironori, Akatsuka, Hiroki, Sekiya, Hiroki, Nagase, Tomomi, Nakajima, Atsushi

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.41 MB

english, 2013

31

Terahertz Vibrations of Crystalline Acyclic and Cyclic Diglycine: Benchmarks for London Force Correction Models

Juliano, Thomas R., Korter, Timothy M.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.23 MB

english, 2013

32

Early Stages of Ti–O Cluster Growth on Carbon Nanotubes by ab Initio Calculations

Gialampouki, M. A., Lekka, Ch. E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.44 MB

english, 2013

33

Intramolecular Charge Transfer and Solvation Dynamics of Thiolate-Protected Au 20 (SR) 16 Clusters Studied by Ultrafast Measurement

Zhou, Meng, Vdović, Silvije, Long, Saran, Zhu, Manzhou, Yan, Linyin, Wang, Yingying, Niu, Yingli, Wang, Xuefei, Guo, Qianjin, Jin, Rongchao, Xia, Andong

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.02 MB

english, 2013

34

Structure of the Thiolated Au 130 Cluster

Tlahuice-Flores, Alfredo, Santiago, Ulises, Bahena, Daniel, Vinogradova, Ekaterina, Conroy, Cecil V., Ahuja, Tarushee, Bach, Stephan B. H., Ponce, Arturo, Wang, Gangli, José-Yacamán, Miguel, Whetten,

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 4.40 MB

english, 2013

35

Chemiluminescence Evidence Supporting the Selective Role of Ligands in the Permanganate Oxidation of Micropollutants

Roderick, Mark S., Adcock, Jacqui L., Terry, Jessica M., Smith, Zoe M., Parry, Samuel, Linton, Stuart M., Thornton, Megan T., Barrow, Colin J., Francis, Paul S.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.29 MB

english, 2013

36

Comment on “Coherence and Uncertainty in Nanostructured Organic Photovoltaics”

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 137 KB

english, 2013

37

Reply to “Comment on ‘Coherence and Uncertainty in Nanostructured Organic Photovolatics’”

Kaake, Loren G., Moses, Daniel, Heeger, Alan J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 117 KB

english, 2013

38

Aerobic Oxidation of Methanol to Formic Acid on Au 8– : Benchmark Analysis Based on Completely Renormalized Coupled-Cluster and Density Functional Theory Calculations

Hansen, Jared A., Ehara, Masahiro, Piecuch, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 874 KB

english, 2013

39

Theoretical Study of Gas Hydrate Decomposition Kinetics—Model Development

Windmeier, Christoph, Oellrich, Lothar R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 835 KB

english, 2013

40

Substituent Effects on Dynamics at Conical Intersections: Cycloheptatrienes

Schalk, Oliver, Boguslavskiy, Andrey E., Schuurman, Michael S., Brogaard, Rasmus Y., Unterreiner, Andreas N., Wrona-Piotrowicz, Anna, Werstiuk, Nick H., Stolow, Albert

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.91 MB

english, 2013

41

Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl–, Neptunyl–, and Plutonyl–Diglycolamide Complexes

Gong, Yu, Hu, Han-Shi, Rao, Linfeng, Li, Jun, Gibson, John K.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.06 MB

english, 2013

42

Quantum Chemical and Kinetics Study of the Thermal Gas Phase Decomposition of 2-Chloropropene

Tucceri, María E., Badenes, María P., Cobos, Carlos J.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1016 KB

english, 2013

43

Temperature-Dependent Henry’s Law Constants of Atmospheric Organics of Biogenic Origin

Leng, Chunbo, Kish, J. Duncan, Kelley, Judas, Mach, Mindy, Hiltner, Joseph, Zhang, Yunhong, Liu, Yong

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.40 MB

english, 2013

44

DRIFTS Studies on the Role of Surface Water in Stabilizing Catechol–Iron(III) Complexes at the Gas/Solid Interface

Tofan-Lazar, Julia, Situm, Arthur, Al-Abadleh, Hind A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.79 MB

english, 2013

45

Mechanism of the Quenching of the Tris(bipyridine)ruthenium(II) Emission by Persulfate: Implications for Photoinduced Oxidation Reactions

Lewandowska-Andralojc, A., Polyansky, D. E.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.38 MB

english, 2013

46

High-Temperature Shock Tube and Modeling Studies on the Reactions of Methanol with D-Atoms and CH 3 -Radicals

Peukert, S. L., Michael, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.32 MB

english, 2013

47

Resonance Enhancement via Imidazole Substitution Predicts New Cation Receptors

Suresh, Cherumuttathu H., Sayyed, Fareed Bhasha

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.08 MB

english, 2013

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