Volume 116; Issue 36

Journal of Physical Chemistry A

Volume 116; Issue 36

1

Exciton Coupling Analysis and Enolization Monitoring by Vibrational Circular Dichroism Spectra of Camphor Diketones

Wu, Tao, You, Xiaozeng

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.48 MB

english, 2012

2

A Computational Study of Lithium Cuprate Mixed Aggregates

Khiem, Chau Nguyen Duy, Thach, Le Ngoc, Iwasaki, Takanori, Kambe, Nobuaki, Boguslavskiy, Andrey A., Pratt, Lawrence M.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.30 MB

english, 2012

3

Correction to “Performance of the Density Matrix Functional Theory in the Quantum Theory of Atoms in Molecules”

García-Revilla, Marco, Francisco, E., Costales, A., Martín Pendás, A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 134 KB

english, 2012

4

Divalent N(I) Character in 2-(Thiazol-2-yl)guanidine: An Electronic Structure Analysis

Bhatia, Sonam, Bagul, Chandrakant, Kasetti, Yoganjaneyulu, Patel, Dhilon S., Bharatam, Prasad V.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.07 MB

english, 2012

5

Iron-Centered Ten-Vertex Germanium Clusters: The Ubiquity of Low Energy Pentagonal Prismatic Structures with Various Skeletal Electron Counts

Uţă, M. M., Cioloboc, D., King, R. B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.73 MB

english, 2012

6

NMR Landscapes for Chemical Shift Prediction

Moore, Katharine W., Li, Richard, Pelczer, Istvan, Rabitz, Herschel

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.87 MB

english, 2012

7

Database of Small Molecule Thermochemistry for Combustion

Goldsmith, C. Franklin, Magoon, Gregory R., Green, William H.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.58 MB

english, 2012

8

Semiexperimental Equilibrium Structure of the Lower Energy Conformer of Glycidol by the Mixed Estimation Method

Demaison, Jean, Craig, Norman C., Conrad, Andrew R., Tubergen, Michael J., Rudolph, Heinz Dieter

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 611 KB

english, 2012

9

Comment on the Ionization Energy of B 2 F 4

Chan, Bun, Trevitt, Adam J., Blanksby, Stephen J., Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 128 KB

english, 2012

10

Atomic Force Microscopy and X-ray Photoelectron Spectroscopy Study of NO 2 Reactions on CaCO 3 (101̅4) Surfaces in Humid Environments

Baltrusaitis, Jonas, Grassian, Vicki H.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.71 MB

english, 2012

11

Exploring Hydrogenation and Fluorination in Curved 2D Carbon Systems: A Density Functional Theory Study on Corannulene

dos Santos, Renato B., Rivelino, Roberto, de B. Mota, Fernando, Gueorguiev, Gueorgui K.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.30 MB

english, 2012

12

Doubly Hydrogen Bonded Dimer of δ-Valerolactam: Infrared Spectrum and Intermode Coupling

Pandey, Prasenjit, Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.80 MB

english, 2012

13

Electronic Spectra of Cycl[3.3.2]azine and Related Compounds: Solvent Effect on Vibronic Couplings

Shigemitsu, Yasuhiro, Uejima, Motoyuki, Sato, Tohru, Tanaka, Kazuyoshi, Tominaga, Yoshinori

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.79 MB

english, 2012

14

Interplay of F–H ... F Hydrogen Bonds and P ... N Pnicogen Bonds

Del Bene, Janet E., Alkorta, Ibon, Sánchez-Sanz, Goar, Elguero, José

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.36 MB

english, 2012

15

Quantum Mechanical Design and Structures of Hexanuclear Sandwich Complex and Its Multidecker Sandwich Clusters (Li 6 ) n ([18]Annulene) n +1 ( n = 1–3)

Wang, Shu-Jian, Li, Ying, Wu, Di, Wang, Yin-Feng, Li, Zhi-Ru

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.88 MB

english, 2012

16

Cyclic and Linear NiO 2 : A Multireference Configuration Interaction Study

Hübner, Olaf, Himmel, Hans-Jörg

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 736 KB

english, 2012

17

Three Contra-Rotating Currents from a Rational Design of Polycyclic Aromatic Hydrocarbons: altan -Corannulene and altan -Coronene

Monaco, Guglielmo, Zanasi, Riccardo

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.40 MB

english, 2012

18

Enhanced Photoinduced Electron-Transfer Reduction of Li + @C 60 in Comparison with C 60

Kawashima, Yuki, Ohkubo, Kei, Fukuzumi, Shunichi

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 947 KB

english, 2012

19

Oxidation Mechanism of Aliphatic Ethers: Theoretical Insights on the Main Reaction Channels

Di Tommaso, Stefania, Rotureau, Patricia, Adamo, Carlo

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.92 MB

english, 2012

20

Theoretical Investigation of Selenium Interferences in Inductively Coupled Plasma Mass Spectrometry

Bouchoux, G., Rashad, A. M., Helal, A. I.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.94 MB

english, 2012

21

Analysis of Solute–Solvent Interactions in the Fragment Molecular Orbital Method Interfaced with Effective Fragment Potentials: Theory and Application to a Solvated Griffithsin–Carbohydrate Complex

Nagata, Takeshi, Fedorov, Dmitri G., Sawada, Toshihiko, Kitaura, Kazuo

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.25 MB

english, 2012

22

Extended Polarization in Third-Order SCC-DFTB from Chemical-Potential Equalization

Kaminski, Steve, Giese, Timothy J., Gaus, Michael, York, Darrin M., Elstner, Marcus

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.08 MB

english, 2012

23

Direct Simulations of Anharmonic Infrared Spectra Using Quantum Mechanical/Effective Fragment Potential Molecular Dynamics (QM/EFP-MD): Methanol in Water

Ghosh, Manik Kumer, Lee, Jooyong, Choi, Cheol Ho, Cho, Minhaeng

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.25 MB

english, 2012

24

A Spectroscopic Approach to the Solvation of Anesthetics in Jets: Propofol(H 2 O) n , n = 4–6

León, Iker, Cocinero, Emilio J., Lesarri, Alberto, Castaño, Fernando, Fernández, José A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.34 MB

english, 2012

25

Solid Phase Excitation–Emission Fluorescence Method for the Classification of Complex Substances: Cortex Phellodendri and Other Traditional Chinese Medicines as Examples

Gu, Yao, Ni, Yongnian, Kokot, Serge

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.99 MB

english, 2012

26

Infrared and Electronic Spectra of Radicals Produced from 2-Naphthol and Carbazole by UV-Induced Hydrogen-Atom Eliminations

Sekine, Masahiko, Sekiya, Hiroshi, Nakata, Munetaka

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 553 KB

english, 2012

27

Toward Design of Ag(I) and Au(I) Complexes with Planar Tetracoordinate Carbon Using Novel Ligands

Zhang, Congjie, Li, Feifei

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.51 MB

english, 2012

28

Experimental and Theoretical Investigation of Homogeneous Gaseous Reaction of CO 2 (g) + n H 2 O(g) + n NH 3 (g) → Products ( n = 1, 2)

Li, Zhuangjie, Zhang, Baoquan

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.56 MB

english, 2012

29

Spectroscopy and Calculations for 4f N → 4f N –1 5d Transitions of Lanthanide Ions in K 3 YF 6

Ma, Chong-Geng, Brik, Mikhail G., Ryba-Romanowski, Witold, Swart, Hendrik C., Gusowski, Marek A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.30 MB

english, 2012

30

Formation of Complex Organics in the Gas Phase by Sequential Reactions of Acetylene with the Phenylium Ion

Soliman, Abdel-Rahman, Hamid, Ahmed M., Momoh, Paul O., El-Shall, M. Samy, Taylor, Danielle, Gallagher, Lauren, Abrash, Samuel A.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

31

Computational Analysis of the Nature and Strength of the Supramolecular Contacts Involved in the Binding of Chloride Anions by Imidazolium-Based Cyclic Receptors

García, Juan Sanz, Rodríguez, Laura, Gamez, Patrick, Robertazzi, Arturo

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.15 MB

english, 2012