Volume 115; Issue 22

Journal of Physical Chemistry A

Volume 115; Issue 22

1

A Theoretical Study of Abiotic Methylation Reactions of Gaseous Elemental Mercury by Halogen-Containing Molecules

Castro, Ludovic, Dommergue, Aurélien, Larose, Catherine, Ferrari, Christophe, Maron, Laurent

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.50 MB

english, 2011

2

Substituent Effects in Cation−π Interactions: A Unified View from Inductive, Resonance, and Through-Space Effects

Sayyed, Fareed Bhasha, Suresh, Cherumuttathu H.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 905 KB

english, 2011

3

Effect of Electronic Interactions on NMR 1J CF and 2J CF Couplings in cis - and trans -4- t -Butyl-2-fluorocyclohexanones and Their Alcohol Derivatives

Anizelli, Pedro R., Favaro, Denize C., Contreras, Rubén H., Tormena, Cláudio F.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.38 MB

english, 2011

4

DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H 2 O) 2 (15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes

Varadwaj, Pradeep R., Varadwaj, Arpita, Marques, Helder M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.28 MB

english, 2011

5

Relativistic Four-Component DFT Calculations of 1 H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model

Hrobárik, Peter, Hrobáriková, Veronika, Meier, Florian, Repiský, Michal, Komorovský, Stanislav, Kaupp, Martin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.84 MB

english, 2011

6

Conformational Behavior and Tautomer Selective Photochemistry in Low Temperature Matrices: The Case of 5-(1 H -Tetrazol-1-yl)-1,2,4-triazole

Pagacz-Kostrzewa, M., Reva, I. D., Bronisz, R., Giuliano, B. M., Fausto, R., Wierzejewska, M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.15 MB

english, 2011

7

Freezing of Water and Aqueous NaCl Droplets Coated by Organic Monolayers as a Function of Surfactant Properties and Water Activity

Knopf, Daniel A., Forrester, Seanna M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.13 MB

english, 2011

8

Raman Spectroscopic Study of Crystallization from Solutions Containing MgSO 4 and Na 2 SO 4 : Raman Spectra of Double Salts

Vargas Jentzsch, Paul, Kampe, Bernd, Rösch, Petra, Popp, Jürgen

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.27 MB

english, 2011

9

Concept of Variable Activation Energy and Its Validity in Nonisothermal Kinetics

Tan, Guanglei, Wang, Qi, Zheng, Hongxia, Zhao, Wei, Zhang, Song, Liu, Zhongsuo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.41 MB

english, 2011

10

Two-Photon Absorption Properties of Proquinoidal D-A-D and A-D-A Quadrupolar Chromophores

Susumu, Kimihiro, Fisher, Jonathan A. N., Zheng, Jieru, Beratan, David N., Yodh, Arjun G., Therien, Michael J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.51 MB

english, 2011

11

Theoretical Calculation of the OH Vibrational Overtone Spectra of 1- n Alkane Diols ( n = 2–4): Origin of Disappearing Hydrogen-Bonded OH Peak

Cheng, Yu-Lung, Chen, Hui-Yi, Takahashi, Kaito

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.60 MB

english, 2011

12

Strong Correlation in Acene Sheets from the Active-Space Variational Two-Electron Reduced Density Matrix Method: Effects of Symmetry and Size

Pelzer, Kenley, Greenman, Loren, Gidofalvi, Gergely, Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1016 KB

english, 2011

13

Theoretical Study of the Formation of Naphthalene from the Radical/π-Bond Addition between Single-Ring Aromatic Hydrocarbons

Comandini, Andrea, Brezinsky, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.76 MB

english, 2011

14

Study of the Alkaline Fading of Phenolphthalein in Microemulsions

Mao, Shiyan, Chen, Zhiyun, An, Xueqin, Shen, Weiguo

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.00 MB

english, 2011

15

Microsolvation of Uracil and Its Conjugate Bases: A DFT Study of the Role of Solvation on Acidity

Bachrach, Steven M., Dzierlenga, Michael W.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.91 MB

english, 2011

16

Matrix Infrared Spectroscopic and Electronic Structure Investigations of the Lanthanide Metal Atom-Methyl Fluoride Reaction Products CH 3 -LnF and CH 2 -LnHF: The Formation of Single Carbon-Lanthanide Metal Bonds

Chen, Mingyang, Dixon, David A., Wang, Xuefeng, Cho, Han-Gook, Andrews, Lester

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.87 MB

english, 2011

17

A Single Chiroptical Spectroscopic Method May Not Be Able To Establish the Absolute Configurations of Diastereomers: Dimethylesters of Hibiscus and Garcinia Acids

Polavarapu, Prasad L., Donahue, Emily A., Shanmugam, Ganesh, Scalmani, Giovanni, Hawkins, Edward K., Rizzo, Carmelo, Ibnusaud, Ibrahim, Thomas, Grace, Habel, Deenamma, Sebastian, Dellamol

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.31 MB

english, 2011

18

Natural-Abundance Solid-State 2 H NMR Spectroscopy at High Magnetic Field

Aliev, Abil E., Mann, Sam E., Iuga, Dinu, Hughes, Colan E., Harris, Kenneth D. M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.62 MB

english, 2011

19

Potential Energy Curve for Ring-Opening Reactions: Comparison Between Broken-Symmetry and Multireference Coupled Cluster Methods

Saito, Toru, Yasuda, Natsumi, Kataoka, Yusuke, Nakanishi, Yasuyuki, Kitagawa, Yasutaka, Kawakami, Takashi, Yamanaka, Shusuke, Okumura, Mitsutaka, Yamaguchi, Kizashi

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

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