Volume 114; Issue 40

Journal of Physical Chemistry A

Volume 114; Issue 40

1

Effect of the Substituent and Hydrogen Bond on the Geometry and Electronic Properties of OH and O − Groups in para -Substituted Phenol and Phenolate Derivatives

Szatylowicz, Halina, Krygowski, Tadeusz M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 947 KB

english, 2010

2

Solid-State 127 I NMR and GIPAW DFT Study of Metal Iodides and Their Hydrates: Structure, Symmetry, and Higher-Order Quadrupole-Induced Effects

Widdifield, Cory M., Bryce, David L.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 632 KB

english, 2010

3

Universal Method to Calculate the Stability, Electronegativity, and Hardness of Dianions

Szentpály, László von

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 304 KB

english, 2010

4

A Density Functional Study of the Structural and Electronic Properties of Silicon Monoxide Clusters

Hu, Shu-Xian, Yu, Jian-Guo, Zeng, Eddy Y.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 970 KB

english, 2010

5

Adsorption Mechanism and Uptake of Methane in Covalent Organic Frameworks: Theory and Experiment

Mendoza-Cortés, José L., Han, Sang Soo, Furukawa, Hiroyasu, Yaghi, Omar M., Goddard, William A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 6.39 MB

english, 2010

6

Zero-Field Splitting of the Lowest Excited Triplet States of C 60 and C 70 and Benzene

Gastel, Maurice van

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.85 MB

english, 2010

7

Reaction Dynamics of H 3+ + CO on an Interpolated Potential Energy Surface

Le, Hai-Anh, Frankcombe, Terry J., Collins, Michael A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 182 KB

english, 2010

8

Spectroscopic Characterization of Neutral and Cation Radicals of α-Tocopherol and Related Molecules: A Satisfactory Denouement

Naqvi, K. Razi, Li, Heng, Melø, T. B., Webster, Richard D.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.23 MB

english, 2010

9

Synthesis and Structure of a 3D Porous Network Containing Aromatic 1D Chains of Li 6 Rings: Experimental and Computational Studies

Deb, Dibakar, Giri, Santanab, Chattaraj, Pratim K., Bhattacharjee, Manish

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 462 KB

english, 2010

10

Electron Transfer from Oligothiophenes in the Higher Triplet Excited States

Fujitsuka, Mamoru, Nakatani, Takeshi, Sakamoto, Masanori, Sugimoto, Akira, Majima, Tetsuro

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 592 KB

english, 2010

11

IR Fingerprints of U(VI) Nitrate Monoamides Complexes: A Joint Experimental and Theoretical Study

Prestianni, Antonio, Joubert, Laurent, Chagnes, Alexandre, Cote, Gerard, Ohnet, Marie-Noelle, Rabbe, Catherine, Charbonnel, Marie-Christine, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.93 MB

english, 2010

12

Raman Spectroscopic Study of the Vapor Phase of 1-Methylimidazolium Ethanoate, a Protic Ionic Liquid

Berg, Rolf W., Canongia Lopes, José N., Ferreira, Rui, Rebelo, Luís Paulo N., Seddon, Kenneth R., Tomaszowska, Alina A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.35 MB

english, 2010

13

The Role of Exact Exchange in the Description of Cu 2+ −(H 2 O) n ( n = 1−6) Complexes by Means of DFT Methods

Rios-Font, Raquel, Sodupe, Mariona, Rodríguez-Santiago, Luis, Taylor, Peter R.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.25 MB

english, 2010

14

Photobehavior of the Geometrical Isomers of Two 1,4-Distyrylbenzene Analogues with Side Groups of Different Electron Donor/Acceptor Character

Ciorba, S., Galiazzo, G., Mazzucato, U., Spalletti, A.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 962 KB

english, 2010

15

Low-Lying Triplet States of Diphosphene and Diphosphinylidene

Lu, Tongxiang, Hao, Qiang, Simmonett, Andrew C., Evangelista, Francesco A., Yamaguchi, Yukio, Fang, De-Cai, Schaefer, Henry F.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 809 KB

english, 2010

16

Analysis of Measured and Calculated Raman Spectra of Indole, 3-Methylindole, and Tryptophan on the Basis of Observed and Predicted Isotope Shifts

Dieng, Senghane D., Schelvis, Johannes P. M.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.21 MB

english, 2010

17

Hydrogen Bonding in Hydrates with one Acetic Acid Molecule

Pu, Liang, Sun, Yueming, Zhang, Zhibing

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 1.73 MB

english, 2010

18

Formation and Characterization of Magnesium Bisozonide and Carbonyl Complexes in Solid Argon

Wang, Guanjun, Gong, Yu, Zhang, QingQing, Zhou, Mingfei

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 995 KB

english, 2010

19

Geometries and Tautomerism of OHN Hydrogen Bonds in Aprotic Solution Probed by H/D Isotope Effects on 13 C NMR Chemical Shifts

Tolstoy, Peter M., Guo, Jing, Koeppe, Benjamin, Golubev, Nikolai S., Denisov, Gleb S., Smirnov, Sergei N., Limbach, Hans-Heinrich

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 316 KB

english, 2010

20

Electronic Structure and 1 H NMR Chemical Shifts in Host-Guest Complexes of Cucurbit[6]uril and sym-Tetramethyl Cucurbit[6]uril with Imidazole Derivatives

Dixit, Priyanka H., Pinjari, Rahul V., Gejji, Shridhar P.

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 7.51 MB

english, 2010

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