Volume 119; Issue 4

Journal of Physical Chemistry A

Volume 119; Issue 4

1

Structural Evolutions in Polymer-Derived Carbon-Rich Amorphous Silicon Carbide

Wang, Kewei, Ma, Baisheng, Li, Xuqin, Wang, Yiguang, An, Linan

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.38 MB

english, 2015

2

Labile Capping Bonds in Lanthanide(III) Complexes: Shorter and Weaker

Zhang, Jun, Dolg, Michael

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.96 MB

english, 2015

3

Modulating the Charge Transfer of D–S–A Molecules: Structures and NLO Properties

Zhang, Xue, Wu, Heng-Qing, Xu, Hong-Liang, Sun, Shi-Ling, Su, Zhong-Min

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 801 KB

english, 2015

4

The Molecular Structure of Methylfluoroisocyanato Silane: A Combined Microwave Spectral and Theoretical Study

Guirgis, Gamil A., Overby, Jason S., Barker, Timothy J., Palmer, Michael H., Pate, Brooks H., Seifert, Nathan A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 560 KB

english, 2015

5

Microwave and Quantum-Chemical Study of Conformational Properties and Intramolecular Hydrogen Bonding of 2-Hydroxy-3-Butynenitrile (HC≡CCH(OH)C≡N)

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

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 601 KB

english, 2015

6

Infrared Spectroscopy of Phenol−Triethylsilane Dihydrogen-Bonded Cluster and its Cationic Analogues: Intrinsic Strength of the Si–H···H–O Dihydrogen Bond

Ishikawa, Haruki, Kawasaki, Takayuki, Inomata, Risa

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 607 KB

english, 2015

7

Structures of Tetrasilylmethane Derivatives (XMe 2 Si) 2 C(SiMe 3 ) 2 (X = H, Cl, Br) in the Gas Phase, and their Dynamic Structures in Solution

Wann, Derek A., Robinson, Matthew S., Bätz, Karin, Masters, Sarah L., Avent, Anthony G., Lickiss, Paul D.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 647 KB

english, 2015

8

New Excited-State Proton Transfer Mechanisms for 1,8-Dihydroxydibenzo[ a , h ]phenazine

Zhao, Jinfeng, Yao, Hongbin, Liu, Jianyong, Hoffmann, Mark R.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 5.85 MB

english, 2015

9

Superacidity of closo -Dodecaborate-Based Brønsted Acids: a DFT Study

Lipping, Lauri, Leito, Ivo, Koppel, Ivar, Krossing, Ingo, Himmel, Daniel, Koppel, Ilmar A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.42 MB

english, 2015

10

Development of a ReaxFF Potential for Carbon Condensed Phases and Its Application to the Thermal Fragmentation of a Large Fullerene

Srinivasan, Sriram Goverapet, van Duin, Adri C. T., Ganesh, P.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.16 MB

english, 2015

11

Fragmentation of Tetrahydrofuran Molecules by H + , C + , and O + Collisions at the Incident Energy Range of 25–1000 eV

Wasowicz, Tomasz J., Pranszke, Bogusław

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.04 MB

english, 2015

12

CO 2 Capture and Separation from N 2 /CH 4 Mixtures by Co@B 8 /Co@B 8– and M@B 9 /M@B 9– (M = Ir, Rh, Ru) Clusters: A Theoretical Study

Wang, Weihua, Zhang, Xiaoxiao, Li, Ping, Sun, Qiao, Li, Zhen, Ren, Cong, Guo, Chao

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 4.57 MB

english, 2015

13

Combining Nanosecond and Millisecond Time Scale Techniques: Determination of Thermodynamic and Kinetic data of Primary Alkyl Amine Cation Radicals

Cruz, Hugo, Bourdelande, Jose Luis, Gallardo, Iluminada, Guirado, Gonzalo

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.33 MB

english, 2015

14

Theoretical Study on Carbon–Carbon Short Contact of ∼2.3 Å: Intermediate State between Nonbonding and σ-Covalent Bonding

Hatakeyama, Makoto, Ogata, Koji, Ishida, Toshimasa, Kitamura, Kunihiro, Nakamura, Shinichiro

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.93 MB

english, 2015

15

Effects of New Ab Initio Rate Coefficients on Predictions of Species Formed during n -Butanol Ignition and Pyrolysis

Karwat, Darshan M. A., Wooldridge, Margaret S., Klippenstein, Stephen J., Davis, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.16 MB

english, 2015

16

Nonresonant Energy Transfers Independent on the Phonon Densities in Polyatomic Liquids

Chen, Hailong, Zhang, Qiang, Guo, Xunmin, Wen, Xiewen, Li, Jiebo, Zhuang, Wei, Zheng, Junrong

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.97 MB

english, 2015

17

NMR Study of CHN Hydrogen Bond and Proton Transfer in 1,1-Dinitroethane Complex with 2,4,6-Trimethylpyridine

Tupikina, Elena Yu., Denisov, Gleb S., Tolstoy, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.63 MB

english, 2015

18

Reactions of Mg and Mg 2 with SO 2 in Low-Temperature Matrices: Association or Insertion?

Liu, Xing, Xing, Xiaopeng, Zhao, Jie, Wang, Xuefeng

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.17 MB

english, 2015

19

Proton-Induced Damage on 2-Aminooxazole, a Potential Prebiotic Compound

Bacchus-Montabonel, Marie-Christine

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 868 KB

english, 2015

20

Structural Progression in Clusters of Ionized Water, (H 2 O) n =1–5 +

Herr, Jonathan D., Talbot, Justin, Steele, Ryan P.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.18 MB

english, 2015

21

Solvation of Actinide Salts in Water Using a Polarizable Continuum Model

Kumar, Narendra, Seminario, Jorge M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.72 MB

english, 2015

22

Promotion of Exocyclic Bond Cleavages in the Decomposition of 1,3-Disilacyclobutane in the Presence of a Metal Filament

Badran, I., Shi, Y. J.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.13 MB

english, 2015

23

Theoretical Study on the Composition Location of the Best Glass Formers in Cu–Zr Amorphous Alloys

Wang, Da, Zhao, Shi-Jin, Liu, Li-Min

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 4.07 MB

english, 2015

24

Initial Gas Phase Reactions between Al(CH 3 ) 3 /AlH 3 and Ammonia: Theoretical Study

Lisovenko, Anna S., Morokuma, Keiji, Timoshkin, Alexey Y.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.47 MB

english, 2015

25

Organic Component Vapor Pressures and Hygroscopicities of Aqueous Aerosol Measured by Optical Tweezers

Cai, Chen, Stewart, David J., Reid, Jonathan P., Zhang, Yun-hong, Ohm, Peter, Dutcher, Cari S., Clegg, Simon L.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.63 MB

english, 2015

26

Correction to “What a Difference a Decade Has Not Made: The Murky Electronic Structure of Iron Monocyanide (FeCN) and Iron Monoisocyanide (FeNC)”

DeYonker, Nathan J.

Journal:

Journal of Physical Chemistry A

Year:

2015

File:

PDF, 100 KB

2015

27

Computational Study on the Mechanisms and Rate Constants of the Cl-Initiated Oxidation of Methyl Vinyl Ether in the Atmosphere

Han, Dandan, Cao, Haijie, Li, Mingyue, Li, Xin, Zhang, Shiqing, He, Maoxia, Hu, Jingtian

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 942 KB

english, 2015

28

Experimental and Computational Investigation on the Gas Phase Reaction of p -Cymene with Cl Atoms

Dash, Manas Ranjan, Srinivasulu, G., Rajakumar, B.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.23 MB

english, 2015

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