Volume 116; Issue 37

Journal of Physical Chemistry A

Volume 116; Issue 37

1

How Critical Are the van der Waals Interactions in Polymer Crystals?

Liu, Chun-Sheng, Pilania, Ghanshyam, Wang, Chenchen, Ramprasad, Ramamurthy

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.45 MB

english, 2012

2

Intramolecular Interactions versus Hydration Effects on p -Guanidinoethyl-phenol Structure and p K a Values

Derbel, Najoua, Clarot, Igor, Mourer, Maxime, Regnouf-de-Vains, Jean-Bernard, Ruiz-López, Manuel F.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.55 MB

english, 2012

3

Production of H and O( 3 P) Atoms in the Reaction of CH 2 with O 2

Lee, Pei-Fang, Matsui, Hiroyuki, Chen, Wei-Yu, Wang, Niann-Shiah

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.21 MB

english, 2012

4

Heteroaryl Oxenium Ions Have Diverse and Unusual Low-Energy Electronic States

Hanway, Patrick J., Winter, Arthur H.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 493 KB

english, 2012

5

Probing the Electronic Structures and Properties of Neutral and Charged Monomethylated Arsenic Species (CH 3 As n (−1,0,+1) , n = 1–7) Using Gaussian-3 Theory

Bai, Xue, Zhang, Qiancheng, Yang, Jucai, Ning, Hongmei

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.10 MB

english, 2012

6

Absolute Configuration of Atropisomeric Polychlorinated Biphenyl 183 Enantiomerically Enriched in Human Samples

Toda, Mitsunobu, Matsumura, Chisato, Tsurukawa, Masahiro, Okuno, Toshihiro, Nakano, Takeshi, Inoue, Yoshihisa, Mori, Tadashi

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 317 KB

english, 2012

7

Excited-State Dynamics of Bis-dehydroxycurcumin Carboxylic Acid, a Water-Soluble Derivative of the Photosensitizer Curcumin

Nardo, Luca, Maspero, Angelo, Selva, Marco, Bondani, Maria, Palmisano, Giovanni, Ferrari, Erika, Saladini, Monica

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.04 MB

english, 2012

8

Structural, Electronic, and Magnetic Properties Of Co n Cu m Nanoalloys ( m + n = 12) from First Principles Calculations

Aguilera-Granja, F., Torres, M. B., Vega, A., Balbás, L. C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.46 MB

english, 2012

9

Computational Studies on Energetic Properties of Trinitro-Substituted Imidazole–Triazole and Pyrazole–Triazole Derivatives

Ghule, Vikas D.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 259 KB

english, 2012

10

Methyliminopropadienone CH 3 –N═C═C═C═O: Photoelectron Spectrum and Electronic Structure

Chrostowska, Anna, Dargelos, Alain, Khayar, Saïd, Wentrup, Curt

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.32 MB

english, 2012

11

Fragmentation Pathways in the Uracil Radical Cation

Zhou, Congyi, Matsika, Spiridoula, Kotur, Marija, Weinacht, Thomas C.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.75 MB

english, 2012

12

Comparative Study of Aromaticity in Tetraoxa[8]circulenes

Radenković, Slavko, Gutman, Ivan, Bultinck, Patrick

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.82 MB

english, 2012

13

Solvation Effect on the NH Stretching Vibrations of Solvated Aminopyrazine, 2-Aminopyridine, and 3-Aminopyridine Clusters

Yamada, Yuji, Ohba, Hiroumi, Noboru, Yusuke, Daicho, Shigeyuki, Nibu, Yoshinori

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.39 MB

english, 2012

14

Quantum Mechanical Study of Pre-Dissociation Enhancement of Linear and Nonlinear Polarizabilities of (TeO 2 ) n Oligomers as a Key to Understanding the Remarkable Dielectric Properties of TeO 2 Glasses

Smirnov, Mikhail, Mirgorodsky, Andrei, Masson, Olivier, Thomas, Philippe

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.51 MB

english, 2012

15

Infrared Spectroscopy of the Mass 31 Cation: Protonated Formaldehyde vs Methoxy

Mosley, J. D., Cheng, T. C., McCoy, A. B., Duncan, M. A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 329 KB

english, 2012

16

Kinetics and Mechanisms of the Thermal Decomposition of 2-Methyl-1,3-dioxolane, 2,2-Dimethyl-1,3-dioxolane, and Cyclopentanone Ethylene Ketal in the Gas Phase. Combined Experimental and DFT Study

Rosas, Felix, Lezama, Jesus, Mora, José R., Maldonado, Alexis, Cordova, Tania, Chuchani, Gabriel

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.66 MB

english, 2012

17

A Time-Dependent Density Functional Theory Study of the Structure and Electronic Spectroscopy of the Group 7 Mixed-Metal Carbonyls: MnTc(CO) 10 , MnRe(CO) 10 , and TcRe(CO) 10

McKinlay, Russell G., Paterson, Martin J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.36 MB

english, 2012

18

Thermal Decomposition of 1-Pentanol and Its Isomers: A Theoretical Study

Zhao, Long, Ye, Lili, Zhang, Feng, Zhang, Lidong

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.93 MB

english, 2012

19

Oligofluorenes as Polymeric Model Compounds for Providing Insight into the Triplets of Ketone and Ketylimine Derivatives

Robert, Patricia, Bolduc, Andréanne, Skene, W. G.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.59 MB

english, 2012

20

Charge-Dependent Trends in Structures and Vibrational Frequencies of [CO-Au-O 2 ] q ( q = −1, 0, +1) Complexes: Evidence for Cooperative Interactions

Smith, Angela N., Moore, David T.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.95 MB

english, 2012

21

Vibrational Solvatochromism in Vaska’s Complex Adducts

Huber, Christopher J., Anglin, Timothy C., Jones, Brynna H., Muthu, Nagilthes, Cramer, Christopher J., Massari, Aaron M.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.40 MB

english, 2012

22

Theoretical Investigations of the Reactions of Phosphino Disilenes and Their Derivatives with an E═E (E = C, Si, Ge, Sn, and Pb) Double Bond

Li, Bo-Ying, Su, Ming-Der

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.64 MB

english, 2012

23

Infrared Spectra of IrCCH 2 , HIrCCH, and Ir-η 2 -C 2 H 2 Prepared in Reaction of Laser-Ablated Iridium Atom with Acetylene

Wang, Qiang, Liu, Xing, Xu, Bing, Wang, Xuefeng

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.61 MB

english, 2012

24

Computational Studies of CO 2 Activation via Photochemical Reactions with Reduced Sulfur Compounds

Baltrusaitis, Jonas, Patterson, Eric V., Hatch, Courtney

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 4.77 MB

english, 2012

25

First-Principles Study of the Infrared Spectra of the Ice Ih (0001) Surface

Pham, T. Anh, Huang, P., Schwegler, E., Galli, G.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.92 MB

english, 2012

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