Volume 117; Issue 8

Journal of Physical Chemistry A

Volume 117; Issue 8

1

On the Decomposition Mechanisms of New Imidazole-Based Energetic Materials

Yu, Zijun, Bernstein, Elliot R.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 10.75 MB

english, 2013

2

Dynamic Behavior of Hydrogen Bonds from Pure Closed Shell to Shared Shell Interaction Regions Elucidated by AIM Dual Functional Analysis

Hayashi, Satoko, Matsuiwa, Kohei, Kitamoto, Masayuki, Nakanishi, Waro

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.12 MB

english, 2013

3

Spin-Selective Reaction with a Third Radical Destroys Spin Correlation in the Surviving Radical Pairs

Borovkov, Vsevolod I., Ivanishko, Irina S., Bagryansky, Victor A., Molin, Yuri N.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 625 KB

english, 2013

4

“Structure-Making” Ability of Na + in Dilute Aqueous Solution: An ONIOM-XS MD Simulation Study

Sripa, Pattrawan, Tongraar, Anan, Kerdcharoen, Teerakiat

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.35 MB

english, 2013

5

High-Pressure Characterization of Nitrogen-Rich Bis-triaminoguanidinium Azotetrazolate (TAGzT) by In Situ Raman Spectroscopy

Behler, K. D., Ciezak-Jenkins, J. A., Sausa, R. C.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.03 MB

english, 2013

6

Determination of Absolute Configuration and Conformation of a Cyclic Dipeptide by NMR and Chiral Spectroscopic Methods

Li, Xiaojun, Hopmann, Kathrin H., Hudecová, Jana, Isaksson, Johan, Novotná, Jana, Stensen, Wenche, Andrushchenko, Valery, Urbanová, Marie, Svendsen, John-Sigurd, Bouř, Petr, Ruud, Kenneth

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.90 MB

english, 2013

7

Relative Energies and Geometries of the cis - and trans -HO 3 Radicals from the Parametric 2-Electron Density Matrix Method

Hoy, Erik P., Schwerdtfeger, Christine A., Mazziotti, David A.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 288 KB

english, 2013

8

Relationship Between the Structures of Flavonoids and Oxygen Radical Absorbance Capacity Values: A Quantum Chemical Analysis

Zhang, Di, Liu, Yixiang, Chu, Le, Wei, Ying, Wang, Dan, Cai, Shengbao, Zhou, Feng, Ji, Baoping

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.88 MB

english, 2013

9

Donor-Linked Di(perylene bisimide)s: Arrays Exhibiting Fast Electron Transfer for Photosynthesis Mimics

Wu, Yishi, Zhen, Yonggang, Wang, Zhaohui, Fu, Hongbing

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.44 MB

english, 2013

10

On the Validity of the Maximum Hardness Principle and the Minimum Electrophilicity Principle during Chemical Reactions

Pan, Sudip, Solà, Miquel, Chattaraj, Pratim K.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.61 MB

english, 2013

11

Reaction-Diffusion Framework: The Mechanism of the Polymorphic Transition of α- to β-Cobalt Hydroxide

Rahbani, Janane, Ammar, Manal, Al-Ghoul, Mazen

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.85 MB

english, 2013

12

Role of d G/ d w and d V/ d w in AIM Analysis: An Approach to the Nature of Weak to Strong Interactions

Nakanishi, Waro, Hayashi, Satoko

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 428 KB

english, 2013

13

Vibrationally Resolved Photoelectron Imaging of Cu 2 H – and AgCuH – and Theoretical Calculations

Xie, Hua, Li, Xiaoyi, Zhao, Lijuan, Liu, Zhiling, Qin, Zhengbo, Wu, Xia, Tang, Zichao, Xing, Xiaopeng

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.08 MB

english, 2013

14

Vibrational Spectra and Structures of Ti–N 2 O and OTi–N 2 : A Combined IR Matrix Isolation and Theoretical Study

Marzouk, Asma, Alikhani, M. Esmaïl, Madebène, Bruno, Tremblay, Benoît, Perchard, Jean-Pierre

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.15 MB

english, 2013

15

FRET Sensitization of Tungsten–Alkylidyne Complexes by Zinc Porphyrins in Self-Assembled Dyads

Moravec, Davis B., Hopkins, Michael D.

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.86 MB

english, 2013

16

Theoretical Investigation of Stilbene as Photochromic Spin Coupler

Pal, Arun K., Hansda, Shekhar, Datta, Sambhu N., Illas, Francesc

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 1.94 MB

english, 2013

17

Asymmetric Partitioning of Metals among Cluster Anions and Cations Generated via Laser Ablation of Mixed Aluminum/Group 6 Transition Metal Targets

Waller, Sarah E., Mann, Jennifer E., Jarrold, Caroline Chick

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 2.18 MB

english, 2013

18

Evaluation of the Heats of Formation of Corannulene and C 60 by Means of High-Level Theoretical Procedures

Karton, Amir, Chan, Bun, Raghavachari, Krishnan, Radom, Leo

Journal:

Journal of Physical Chemistry A

Year:

2013

Language:

english

File:

PDF, 968 KB

english, 2013

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