Volume 118; Issue 6

Journal of Physical Chemistry A

Volume 118; Issue 6

1

Vapor-Phase Raman Spectra, Theoretical Calculations, and the Vibrational and Structural Properties of cis - and trans -Stilbene

Egawa, Toru, Shinashi, Kiyoaki, Ueda, Toyotoshi, Ocola, Esther J., Chiang, Whe-Yi, Laane, Jaan

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.85 MB

english, 2014

2

Nonplanar Donor–Acceptor Chiral Molecules with Large Second-Order Optical Nonlinearities: 1,1,4,4-Tetracyanobuta-1,3-diene Derivatives

Si, Yanling, Yang, Guochun

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.95 MB

english, 2014

3

Quantum Mechanical Basis for Kinetic Diameters of Small Gaseous Molecules

Mehio, Nada, Dai, Sheng, Jiang, De-en

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.33 MB

english, 2014

4

Ab Initio Investigation of the Thermal Decomposition of n -Butylcyclohexane

Akbar Ali, Mohamad, Dillstrom, V. Tyler, Lai, Jason Y. W., Violi, Angela

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.38 MB

english, 2014

5

Interpretation of Electron Delocalization in Benzene, Cyclobutadiene, and Borazine Based on Visualization of Individual Molecular Orbital Contributions to the Induced Magnetic Field

Charistos, Nickolas D., Papadopoulos, Anastasios G., Sigalas, Michael P.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.51 MB

english, 2014

6

A Fuzzy-Atom Analysis of Electron Delocalization on Hydrogen Bonds

Guillaumes, L., Salvador, P., Simon, S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 867 KB

english, 2014

7

Trimethylamine/Sulfuric Acid/Water Clusters: A Matrix Isolation Infrared Study

Rozenberg, Mark, Loewenschuss, Aharon, Nielsen, Claus J.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.21 MB

english, 2014

8

First-Principles Study on Site Preference and 4f → 5d Transitions of Ce 3+ in Sr 3 AlO 4 F

Ning, Lixin, Wang, Yongfeng, Wang, Zongcui, Jin, Wei, Huang, Shizhong, Duan, Changkui, Zhang, Yongfan, Chen, Wanping, Liang, Hongbin

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.80 MB

english, 2014

9

Fluorination Effects on the Shapes of Complexes of Water with Ethers: A Rotational Study of Trifluoroanisole–Water

Gou, Qian, Spada, Lorenzo, Vallejo-López, Montserrat, Kang, Lu, Novick, Stewart E., Caminati, Walther

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 908 KB

english, 2014

10

Structure, Electronic States, and Anion-Binding Properties of Cyclo[4]naphthobipyrroles

Kowalska, Patrycja, Gawinkowski, Sylwester, Sarma, Tridib, Panda, Pradeepta K., Waluk, Jacek

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.34 MB

english, 2014

11

Investigation on CD Inversion at Visible Region Caused by a Tilt of the π-Conjugated Substituent: Theoretical and Experimental Approaches by Using an Asymmetric Framework of Diarylethene Annulated Isomer

Hirose, Takashi, Inoue, Yuki, Hasegawa, Jun-ya, Higashiguchi, Kenji, Matsuda, Kenji

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.04 MB

english, 2014

12

Near-Infrared Excited State Dynamics of Melanins: The Effects of Iron Content, Photo-Damage, Chemical Oxidation, and Aggregate Size

Simpson, Mary Jane, Wilson, Jesse W., Robles, Francisco E., Dall, Christopher P., Glass, Keely, Simon, John D., Warren, Warren S.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.22 MB

english, 2014

13

C α –H Carries Information of a Hydrogen Bond Involving the Geminal Hydroxyl Group: A Case Study with a Hydrogen-Bonded Complex of 1,1,1,3,3,3-Hexafluoro-2-propanol and Tertiary Amines

Pal, Uttam, Sen, Sudeshna, Maiti, Nakul Chandra

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 938 KB

english, 2014

14

Modifying Vibrational Energy Flow in Aromatic Molecules: Effects of Ortho Substitution

Pein, Brandt C., Dlott, Dana D.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 3.33 MB

english, 2014

15

First-Principles Calculation of the Optical Properties of an Amphiphilic Cyanine Dye Aggregate

Haverkort, Frank, Stradomska, Anna, de Vries, Alex H., Knoester, Jasper

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.66 MB

english, 2014

16

Ab Initio Molecular Dynamics Study of Small Alkali Metal Clusters

Donoso, R., Cárdenas, C., Fuentealba, P.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 2.61 MB

english, 2014

17

Adsorption, Mobility, and Self-Association of Naphthalene and 1-Methylnaphthalene at the Water–Vapor Interface

Gladich, Ivan, Habartová, Alena, Roeselová, Martina

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.64 MB

english, 2014

18

Microsolvation of 1,4-Butanediol: The Competition between Intra- and Intermolecular Hydrogen Bonding

Bachrach, Steven M.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 4.20 MB

english, 2014

19

Direct Kinetic Study of OH and O 3 Formation in the Reaction of CH 3 C(O)O 2 with HO 2

Groß, C. B. M., Dillon, T. J., Schuster, G., Lelieveld, J., Crowley, J. N.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.24 MB

english, 2014

20

Intramolecular Vibrational Dynamics in Free Polyatomic Molecules with C═O Chromophore Bond Excited by Resonant Femtosecond IR Laser Radiation

Chekalin, Sergey V., Kompanets, Victor O., Koshlyakov, Pavel V., Laptev, Vladimir B., Pigulsky, Sergey V., Makarov, Alexander A., Ryabov, Evgeny A.

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1003 KB

english, 2014

21

Vibrationally Resolved Photoelectron Imaging of Au 3 H –

Liu, Zhiling, Qin, Zhengbo, Wu, Xia, Xie, Hua, Cong, Ran, Tang, Zichao

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.17 MB

english, 2014

22

Ab Initio Studies on the Photophysics of Uric Acid and Its Monohydrates: Role of the Water Molecule

Yamazaki, Shohei, Urashima, Shu-hei, Saigusa, Hiroyuki, Taketsugu, Tetsuya

Journal:

Journal of Physical Chemistry A

Year:

2014

Language:

english

File:

PDF, 1.57 MB

english, 2014

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