Volume 115; Issue 21

Journal of Physical Chemistry A

Volume 115; Issue 21

1

Effect of Substituents on the Strength of N–X (X = H, F, and Cl) Bond Dissociation Energies: A High-Level Quantum Chemical Study

O’Reilly, Robert J., Karton, Amir, Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 897 KB

english, 2011

2

Comprehensive NO-Dependent Study of the Products of the Oxidation of Atmospherically Relevant Aromatic Compounds

Birdsall, Adam W., Elrod, Matthew J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

3

Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets

Deringer, Volker L., Tchougréeff, Andrei L., Dronskowski, Richard

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.42 MB

english, 2011

4

Rotational Motion in LiBH4/LiI Solid Solutions

Martelli, Pascal, Remhof, Arndt, Borgschulte, Andreas, Ackermann, Ralf, Strässle, Thierry, Embs, Jan Peter, Ernst, Matthias, Matsuo, Motoaki, Orimo, Shin-Ichi, Züttel, Andreas

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.86 MB

english, 2011

5

Nonadiabatic Dynamics of Uracil: Population Split among Different Decay Mechanisms

Nachtigallová, Dana, Aquino, Adélia J. A., Szymczak, Jaroslaw J., Barbatti, Mario, Hobza, Pavel, Lischka, Hans

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.21 MB

english, 2011

6

Isothermal Decomposition of Hydrogen Peroxide Dihydrate

Loeffler, M. J., Baragiola, R. A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 893 KB

english, 2011

7

Infrared Spectroscopy of Divalent Zinc and Cadmium Crown Ether Systems

Cooper, Theresa E., Carl, Damon R., Oomens, Jos, Steill, Jeffrey D., Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.18 MB

english, 2011

8

On the Influence of Density Functional Approximations on Some Local Bader’s Atoms-in-Molecules Properties

Tognetti, Vincent, Joubert, Laurent

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.43 MB

english, 2011

9

Spectra and Integrated Band Intensities of the Low Order OH Stretching Overtones in Peroxyformic Acid: An Atmospheric Molecule with Prototypical Intramolecular Hydrogen Bonding

Hazra, Montu K., Sinha, Amitabha

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.26 MB

english, 2011

10

Generation of Naphthoquinone Radical Anions by Electrospray Ionization: Solution, Gas-Phase, and Computational Chemistry Studies

Vessecchi, Ricardo, Naal, Zeki, Lopes, José N. C., Galembeck, Sérgio E., Lopes, Norberto P.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 901 KB

english, 2011

11

Collision-Induced Dissociation and Density Functional Theory Studies of CO Adsorption over Zirconium Oxide Cluster Ions: Oxidative and Nonoxidative Adsorption

Wu, Xiao-Nan, Ma, Jia-Bi, Xu, Bo, Zhao, Yan-Xia, Ding, Xun-Lei, He, Sheng-Gui

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.05 MB

english, 2011

12

Photoinduced Electron Transfer and Persistent Spectral Hole-Burning in Natural Emerald

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.24 MB

english, 2011

13

Mechanism and Kinetics of Ligand Exchange between Ferric Citrate and Desferrioxamine B

Ito, Hiroaki, Fujii, Manabu, Masago, Yoshifumi, Yoshimura, Chihiro, Waite, T. David, Omura, Tatsuo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

14

[2 + 2] Photocycloaddition Reaction Dynamics of Triplet Pyrimidines

Yang, Chunfan, Yu, Youqing, Liu, Kunhui, Song, Di, Wu, Lidan, Su, Hongmei

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.36 MB

english, 2011

15

Accurate Double Many-Body Expansion Potential Energy Surface for Ground-State HS 2 Based on ab Initio Data Extrapolated to the Complete Basis Set Limit

Song, Y. Z., Varandas, A. J. C.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.44 MB

english, 2011

16

NCO Quantitative Measurement in Premixed Low Pressure Flames by Combining LIF and CRDS Techniques

Lamoureux, Nathalie, Mercier, Xavier, Pauwels, Jean-François, Desgroux, Pascale

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.02 MB

english, 2011

17

Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods

Steinmann, Stephan N., Corminboeuf, Clemence, Wu, Wei, Mo, Yirong

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.18 MB

english, 2011

18

DFT Study on the Cycloreversion of Thietane Radical Cations

Domingo, Luis R., Pérez-Ruiz, Raúl, Argüello, Juan E., Miranda, Miguel A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.35 MB

english, 2011

19

Specific Indolo[3,2,1- jk ]carbazole Conducting Thin-Film Materials Production by Selective Substitution

Henry, John B., Wharton, Stuart I., Wood, Elanor R., McNab, Hamish, Mount, Andrew R.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.89 MB

english, 2011

20

Effect of Gel Network on Pattern Formation in the Ferrocyanide–Iodate–Sulfite Reaction

Ueno, Tomonaga, Yoshida, Ryo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.10 MB

english, 2011

21

Effect of Surface Modes on the Six-Dimensional Molecule–Surface Scattering Dynamics of H 2 –Cu(100) and D 2 –Cu(111) Systems

Sahoo, Tapas, Sardar, Subhankar, Mondal, Padmabati, Sarkar, Biplab, Adhikari, Satrajit

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.94 MB

english, 2011

22

Outermost and Inner-Shell Electronic Properties of ClC(O)SCH 2 CH 3 Studied Using HeI Photoelectron Spectroscopy and Synchrotron Radiation

Rodríguez Pirani, Lucas S., Erben, Mauricio F., Geronés, Mariana, Ma, Chunping, Ge, Maofa, Romano, Rosana M., Cavasso Filho, Reinaldo L., Della Védova, Carlos O.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.27 MB

english, 2011

23

Modeling Energy Landscapes of Proton Motion in Nonaqueous, Tethered Proton Wires

Viswanathan, Usha, Basak, Dipankar, Venkataraman, Dhandapani, Fermann, Justin T., Auerbach, Scott M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.35 MB

english, 2011

24

Infrared Emission Following Photolysis of Methylisothiocyanate and Methylthiocyanate

Wade, Elisabeth A., Pore, Jennifer L., Osborn, David L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 961 KB

english, 2011

25

Structures, Energetics, and Aromaticities of the Tetrasilacyclobutadiene Dianion and Related Compounds: (Si 4 H 4 ) 2– , (Si 4 H 4 ) 2– ·2Li + , [Si 4 (SiH 3 ) 4 ] 2– ·2Li + , [Si 4 (SiH 3 )

Kim, Sunghwan, Wang, Suyun, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.28 MB

english, 2011

26

Novel Products from C 6 H 5 + C 6 H 6 /C 6 H 5 Reactions

Shukla, Bikau, Tsuchiya, Kentaro, Koshi, Mitsuo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.47 MB

english, 2011

27

Photoelectron Imaging of Ag – (H 2 O) x and AgOH – (H 2 O) y ( x = 1,2, y = 0–4)

Chi, Chaoxian, Xie, Hua, Li, Yuzhen, Cong, Ran, Zhou, Mingfei, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.12 MB

english, 2011

28

Effects of Static Magnetic Field on Electrolyte Solutions under Kinetic Condition

Szcześ, A., Chibowski, E., Hołysz, L., Rafalski, P.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.33 MB

english, 2011

29

Local-Mode Approach to Modeling Multidimensional Infrared Spectra of Metal Carbonyls

Baiz, Carlos R., Kubarych, Kevin J., Geva, Eitan, Sibert, Edwin L.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.40 MB

english, 2011

30

Absolute Photoionization Cross Section of the Ethyl Radical in the Range 8–11.5 eV: Synchrotron and Vacuum Ultraviolet Laser Measurements

Gans, Bérenger, Garcia, Gustavo A., Boyé-Péronne, Séverine, Loison, Jean-Christophe, Douin, Stéphane, Gaie-Levrel, François, Gauyacq, Dolores

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.73 MB

english, 2011

31

Axial Chirality of Donor–Donor, Donor–Acceptor, and Tethered 1,1′-Binaphthyls: A Theoretical Revisit with Dynamics Trajectories

Nishizaka, Masaki, Mori, Tadashi, Inoue, Yoshihisa

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.89 MB

english, 2011

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