Volume 118; Issue 34

Journal of Physical Chemistry A

Volume 118; Issue 34

1

Fluorescence Properties Reinforced by Proton Transfer in the Salt 2,6-Diaminopyridinium Dihydrogen Phosphate

Mani, Rajaboopathi, Rietveld, Ivo B., Varadharajan, Krishnakumar, Louhi-Kultanen, Marjatta, Muthu, Senthilkumar

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.08 MB

english, 2014

2

Low Energy Conformations and Gas-Phase Acidity and Basicity of Pyrrolysine

Meng, Lingbiao, Wang, Zhuo, Zhang, Jicheng, Zhou, Minjie, Wu, Weidong

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 604 KB

english, 2014

3

Photoinduced Electron Transfer in Donor–Acceptor Complexes of Ethylene with Molecular and Atomic Iodine

Kalume, Aimable, George, Lisa, Powell, Andrew D., Dawes, Richard, Reid, Scott A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.25 MB

english, 2014

4

Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution

Climent, Clàudia, Alemany, Pere, Lee, Dongwook, Kim, Jinsang, Casanova, David

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.03 MB

english, 2014

5

Rotational and Vibrational Pattern Interpretation for High-Resolution Coherent 3D Spectroscopy

Strangfeld, Benjamin R., Wells, Thresa A., Chen, Peter C.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 542 KB

english, 2014

6

Heterogeneous Reaction of NO 2 on α-Al 2 O 3 in the Dark and Simulated Sunlight

Guan, Chun, Li, Xinling, Luo, Yueqi, Huang, Zhen

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.12 MB

english, 2014

7

Benchmark Study on Methanol C–H and O–H Bond Activation by Bare [Fe IV O] 2+

Sun, Xianhui, Sun, Xiaoli, Geng, Caiyun, Zhao, Haitao, Li, Jilai

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.89 MB

english, 2014

8

Resonance Electron Attachment to Tetracyanoquinodimethane

Pshenichnyuk, Stanislav A., Modelli, Alberto, Lazneva, Eleonora F., Komolov, Alexei S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.33 MB

english, 2014

9

Kinetics of the Initial Steps in the Aqueous Oxidation of Thiosulfate by Chlorine Dioxide

Pan, Changwei, Stanbury, David M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 340 KB

english, 2014

10

Density Functional Theory versus Complete Active Space Self-Consistent Field Investigation of the Half-Metallic Character of Graphite-Like and Amorphous Carbon Nanoparticles

Khavryuchenko, Oleksiy V., Khavryuchenko, Volodymyr D., Peslherbe, Gilles H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 949 KB

english, 2014

11

Co–C Dissociation of Adenosylcobalamin (Coenzyme B 12 ): Role of Dispersion, Induction Effects, Solvent Polarity, and Relativistic and Thermal Corrections

Kepp, Kasper P.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.60 MB

english, 2014

12

HCl Dissociation in Methanol Clusters from Ab Initio Molecular Dynamics Simulations and Inner-Shell Photoelectron Spectroscopy

Abu-samha, Mahmoud, Børve, Knut J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.15 MB

english, 2014

13

Reverse Intersystem Crossing in Rhodamines by Near-Infrared Laser Excitation

Marian, Christel M., Etinski, Mihajlo, Rai-Constapel, Vidisha

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.02 MB

english, 2014

14

Dynamic Role of the Intramolecular Hydrogen Bonding in Nonadiabatic Chemistry Revealed in the UV Photodissociation Reactions of 2-Fluorothiophenol and 2-Chlorothiophenol

Han, Songhee, You, Hyun Sik, Kim, So-Yeon, Kim, Sang Kyu

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 5.72 MB

english, 2014

15

Structure and IR Vibrational Spectra of Na 8 [AlSiO 4 ] 6 (BH 4 ) 2 : Comparison of Theory and Experiment

Schneider, Alexander G., Bredow, Thomas, Schomborg, Lars, Rüscher, Claus H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.26 MB

english, 2014

16

Quartic Force Field Rovibrational Analysis of Protonated Acetylene, C 2 H 3+ , and Its Isotopologues

Fortenberry, Ryan C., Huang, Xinchuan, Crawford, T. Daniel, Lee, Timothy J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 388 KB

english, 2014

17

Electronic Structure and Spectroscopic Analysis of 1-Ethyl-3-methylimidazolium Bis(trifluoromethylsulfonyl)imide Ion Pair

Vyas, Shubham, Dreyer, Christopher, Slingsby, Jason, Bicknase, David, Porter, Jason M., Maupin, C. Mark

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.41 MB

english, 2014

18

Kinetics of Homoallylic/Homobenzylic Rearrangement Reactions under Combustion Conditions

Wang, Zhaohui, Zhang, Lidong, Zhang, Feng

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.23 MB

english, 2014

19

Low-Lying Electronic States of Cyclopentadienone

Khuseynov, Dmitry, Stanton, John F., Sanov, Andrei

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.48 MB

english, 2014

20

Site-Selective Dissociation Processes of Cationic Ethanol Conformers: The Role of Hyperconjugation

Li, Weixing, Hu, Yongjun, Liu, Fuyi, Shan, Xiaobin, Sheng, Liusi

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.51 MB

english, 2014

21

Substituents and Environment Influences on Aromaticity of peri - and para -Substituted Naphthalenes

Majerz, Irena, Dziembowska, Teresa

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.15 MB

english, 2014

22

Joint Photoelectron Imaging Spectroscopic and Theoretical Characterization on the Electronic Structures of the Anionic and Neutral ZrC 2 Clusters

Cheng, Shi-Bo, Castleman, A. W.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.38 MB

english, 2014

23

Analysis of the Kinetics and Yields of OH Radical Production from the CH 3 OCH 2 + O 2 Reaction in the Temperature Range 195–650 K: An Experimental and Computational study

Eskola, A. J., Carr, S. A., Shannon, R. J., Wang, B., Blitz, M. A., Pilling, M. J., Seakins, P. W., Robertson, S. H.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.20 MB

english, 2014

24

Effects of Water Molecules on Rearrangements of Formamide on the Kaolinite Basal (001) Surface

Nguyen, Huyen Thi, Nguyen, Minh Tho

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.90 MB

english, 2014

25

Photodegradation of Pyrene on Al 2 O 3 Surfaces: A Detailed Kinetic and Product Study

Romanias, Manolis N., Andrade-Eiroa, Auréa, Shahla, Roya, Bedjanian, Yuri, Zogka, Antonia G., Philippidis, Aggelos, Dagaut, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.98 MB

english, 2014

26

Pulsed Electron Paramagnetic Resonance Study of Domain Docking in Neuronal Nitric Oxide Synthase: The Calmodulin and Output State Perspective

Astashkin, Andrei V., Chen, Li, Zhou, Xixi, Li, Huiying, Poulos, Thomas L., Liu, Ke Jian, Guillemette, J. Guy, Feng, Changjian

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.23 MB

english, 2014

27

Microwave Spectrum and Conformational Composition of (Azidomethyl)cyclopropane (C 3 H 5 CH 2 N 3 )

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

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 613 KB

english, 2014

28

Theoretical Study of the First Electronic State of the FCO 2 Radical

Uhlíková, Tereza, Urban, Štěpán

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.05 MB

english, 2014

29

Oxidation of Reduced Sulfur Species: Carbon Disulfide

Glarborg, Peter, Halaburt, Birgitte, Marshall, Paul, Guillory, Adrian, Troe, Jürgen, Thellefsen, Morten, Christensen, Kurt

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 862 KB

english, 2014

30

Effective Ion Mobility Calculations for Macromolecules by Scattering on Electron Clouds

Alexeev, Yuri, Fedorov, Dmitri G., Shvartsburg, Alexandre A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.39 MB

english, 2014

31

Photoelectron Spectroscopy of CoC 2 H 2– and Density Functional Study of Co n C 2 H 2 ( n = 1–3) Anion and Neutral Clusters

Yuan, Jinyun, Hou, Gao-Lei, Yang, Baocheng, Xu, Hong-Guang, Zheng, Wei-Jun

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 593 KB

english, 2014

32

N···I Halogen Bonding Interactions: Influence of Lewis Bases on Their Strength and Characters

Han, Na, Zeng, Yanli, Sun, Cuihong, Li, Xiaoyan, Sun, Zheng, Meng, Lingpeng

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 906 KB

english, 2014

33

Identification of the Free Radical Produced in the Photolysis of 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB)

Xiong, Ying, Liu, Jun, Zhong, Fachun, Xu, Tao, Cheng, Kemei

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.93 MB

english, 2014

34

Raman and Infrared Spectroscopy, DFT Calculations, and Vibrational Assignment of the Anticancer Agent Picoplatin: Performance of Long-Range Corrected/Hybrid Functionals for a Platinum(II) Complex

Malik, Magdalena, Wysokiński, Rafał, Zierkiewicz, Wiktor, Helios, Katarzyna, Michalska, Danuta

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 697 KB

english, 2014

35

Ab Initio Study of Charge Transfer between Lithium and Aromatic Hydrocarbons. Can the Results Be Directly Transferred to the Lithium–Graphene Interaction?

Sadlej-Sosnowska, N.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 572 KB

english, 2014

36

Periodic Changes in the Distribution of Species Observed in the Ni 2+ –Histidine Equilibrium Coupled to the BrO 3– –SO 32– pH Oscillator

Poros, Eszter, Kurin-Csörgei, Krisztina, Szalai, István, Horváth, Viktor, Orbán, Miklós

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.09 MB

english, 2014

37

Pinned Chemical Waves in the Presence of Stokes Flow

Ke, Hua, Zhang, Zhihui, Steinbock, Oliver

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 465 KB

english, 2014

38

Calculation of Structural and Spectroscopic Parameters of trans -DONO and the NH 3 ··· trans -DONO Complex. Comparison with Analogous Parameters of trans -HONO and NH 3 ··· trans -HONO

Bulychev, Valentin P., Buturlimova, Marina V., Tokhadze, Irina K., Tokhadze, Konstantin G.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 345 KB

english, 2014

39

Cation−π Interactions in Protonated Phenylalkylamines

Chiavarino, Barbara, Crestoni, Maria Elisa, Schütz, Markus, Bouchet, Aude, Piccirillo, Susanna, Steinmetz, Vincent, Dopfer, Otto, Fornarini, Simonetta

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.66 MB

english, 2014

40

Shock Tube Study on the Thermal Decomposition of Fluoroethane Using Infrared Laser Absorption Detection of Hydrogen Fluoride

Matsugi, Akira, Shiina, Hiroumi

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 710 KB

english, 2014

41

Irradiation of Water Ice by C + Ions in the Cosmic Environment

McBride, E. J., Millar, T. J., Kohanoff, J. J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 375 KB

english, 2014

42

Valence-Bound and Diffuse-Bound Anions of 5-Azauracil

Corzo, H. H., Dolgounitcheva, O., Zakrzewski, V. G., Ortiz, J. V.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.27 MB

english, 2014

43

Glass-Forming Properties of 3-Methylbutane-1,2,3-tricarboxylic Acid and Its Mixtures with Water and Pinonic Acid

Dette, Hans P., Qi, Mian, Schröder, David C., Godt, Adelheid, Koop, Thomas

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.37 MB

english, 2014

44

Spectroscopic Tracking of Schiff Base Compounds’ Hydrogen Bonding Reorganization Associated with Solid-to-Solid Phase Transition

Hara, Satomi, Houjou, Hirohiko, Yoshikawa, Isao, Sato, Hiroyasu, Yamano, Akihito, Namatame, Yukiko, Mutai, Toshiki, Araki, Koji

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 317 KB

english, 2014

45

Correlation of ν OH Spectral Shifts of Phenol–Benzene O–H···π Hydrogen-Bonded Complexes with Donor’s Acidity: A Combined Matrix Isolation, Infrared Spectroscopy, and Quantum Chemistry Study

Banerjee, Pujarini, Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.60 MB

english, 2014

46

Structure and Tunneling Splitting Spectra of Methyl Groups of Tetramethylpyrazine in Complexes with Chloranilic and Bromanilic Acids

Piecha-Bisiorek, A., Bator, G., Sawka-Dobrowolska, W., Sobczyk, L., Rok, M., Medycki, W., Schneider, G. J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.11 MB

english, 2014

47

Aggregation Studies of Dipolar Coumarin-153 Dye in Polar Solvents: A Photophysical Study

Verma, Poonam, Pal, Haridas

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.60 MB

english, 2014

48

Further Insight into the Reaction FeO + + H 2 → Fe + + H 2 O: Temperature Dependent Kinetics, Isotope Effects, and Statistical Modeling

Ard, Shaun G., Melko, Joshua J., Martinez, Oscar, Ushakov, Vladimir G., Li, Anyang, Johnson, Ryan S., Shuman, Nicholas S., Guo, Hua, Troe, Jürgen, Viggiano, Albert A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 854 KB

english, 2014

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