Volume 116; Issue 15

Journal of Physical Chemistry A

Volume 116; Issue 15

1

Effects of Fuel Additives on the Thermal Cracking of n-Decane from Reactive Molecular Dynamics

Wang, Quan-De, Hua, Xiao-Xiao, Cheng, Xue-Min, Li, Juan-Qin, Li, Xiang-Yuan

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.40 MB

english, 2012

2

Charge Transfer in Model Bioinspired Carotene–Porphyrin Dyads

Orian, Laura, Carlotto, Silvia, Di Valentin, Marilena, Polimeno, Antonino

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 271 KB

english, 2012

3

Reactions of CH3SH and CH3SSCH3 with Gas-Phase Hydrated Radical Anions (H2O)n•–, CO2•–(H2O)n, and O2•–(H2O)n

Höckendorf, Robert F., Hao, Qiang, Sun, Zheng, Fox-Beyer, Brigitte S., Cao, Yali, Balaj, O. Petru, Bondybey, Vladimir E., Siu, Chi-Kit, Beyer, Martin K.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 686 KB

english, 2012

4

Infrared Spectra at a Conical Intersection: Vibrations of Methoxy

Nagesh, Jayashree, Sibert, Edwin L.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.36 MB

english, 2012

5

Isoelectronic Doping of Graphdiyne with Boron and Nitrogen: Stable Configurations and Band Gap Modification

Bu, Hongxia, Zhao, Mingwen, Zhang, Hongyu, Wang, Xiaopeng, Xi, Yan, Wang, Zhenhai

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.28 MB

english, 2012

6

Multiscale QM/MM Molecular Dynamics Study on the First Steps of Guanine Damage by Free Hydroxyl Radicals in Solution

Abolfath, Ramin M., Biswas, P. K., Rajnarayanam, R., Brabec, Thomas, Kodym, Reinhard, Papiez, Lech

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.26 MB

english, 2012

7

Single and Double Core-Hole Ionization Energies in Molecules

Thomas, T. Darrah

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.16 MB

english, 2012

8

Development of a ReaxFF Reactive Force Field for Ettringite and Study of its Mechanical Failure Modes from Reactive Dynamics Simulations

Liu, Lianchi, Jaramillo-Botero, Andres, Goddard, William A., Sun, Huai

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 492 KB

english, 2012

9

Reversed Freeze Quench Method near the Solvent Phase Transition

Marchanka, Aliaksandr, Gastel, Maurice van

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.25 MB

english, 2012

10

Visualizing Internal Stabilization in Weakly Bound Systems Using Atomic Energies: Hydrogen Bonding in Small Water Clusters

Albrecht, Laura, Boyd, Russell J.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.35 MB

english, 2012

11

CH···O Interaction Lowers Hydrogen Transfer Barrier to Keto–Enol Tautomerization of β-Cyclohexanedione: Combined Infrared Spectroscopic and Electronic Structure Calculation Study

Bandyopadhyay, Biman, Pandey, Prasenjit, Banerjee, Pujarini, Samanta, Amit K., Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.56 MB

english, 2012

12

Synthesis and Photodynamics of Fluorescent Blue BODIPY-Porphyrin Tweezers Linked by Triazole Rings

Eggenspiller, Antoine, Takai, Atsuro, El-Khouly, Mohamed E., Ohkubo, Kei, Gros, Claude P., Bernhard, Claire, Goze, Christine, Denat, Franck, Barbe, Jean-Michel, Fukuzumi, Shunichi

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.98 MB

english, 2012

13

Impact of Electronic Coupling, Symmetry, and Planarization on One- and Two-Photon Properties of Triarylamines with One, Two, or Three Diarylboryl Acceptors

Makarov, Nikolay S., Mukhopadhyay, Sukrit, Yesudas, Kada, Brédas, Jean-Luc, Perry, Joseph W., Pron, Agnieszka, Kivala, Milan, Müllen, Klaus

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.52 MB

english, 2012

14

Fourteen-Electron Ring Model and the Anomalous Magnetic Circular Dichroism of meso -Triarylsubporphyrins

Vancoillie, Steven, Hendrickx, Marc, Nguyen, Minh Tho, Pierloot, Kristine, Ceulemans, Arnout, Mack, John, Kobayashi, Nagao

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.18 MB

english, 2012

15

Experimental Investigation of the Complete Inner Shell Hydration Energies of Ca 2+ : Threshold Collision-Induced Dissociation of Ca 2+ (H 2 O) x Complexes ( x = 2–8)

Carl, Damon R., Armentrout, P. B.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.83 MB

english, 2012

16

An Evaluation of Scaling Factors for Multiparameter Scaling Procedures Based on DFT Force Fields

Borowski, Piotr

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.22 MB

english, 2012

17

Size-Dependent Metamorphosis of Electron Binding Motif in Cluster Anions of Primary Amide Molecules

Maeyama, Toshihiko, Yoshida, Keiji, Fujii, Asuka

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 2.64 MB

english, 2012

18

Photoionization-Induced Water Migration in the Hydrated trans -Formanilide Cluster Cation Revealed by Gas-Phase Spectroscopy and Ab Initio Molecular Dynamics Simulation

Ikeda, Takamasa, Sakota, Kenji, Kawashima, Yukio, Shimazaki, Yuiga, Sekiya, Hiroshi

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.61 MB

english, 2012

19

Theoretical Insights into the Aggregation-Induced Emission by Hydrogen Bonding: A QM/MM Study

Wu, Qunyan, Peng, Qian, Niu, Yingli, Gao, Xing, Shuai, Zhigang

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.78 MB

english, 2012

20

Generalized Anomeric Effect on N- Alkyl-amino Cation Affinities: A G2(+) M Investigation

Geng, Song, Ren, Yi, Wong, Ning-Bew, Li, Wai-Kee

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 757 KB

english, 2012

21

Bimolecular Rate Constant and Product Branching Ratio Measurements for the Reaction of C 2 H with Ethene and Propene at 79 K

Bouwman, Jordy, Goulay, Fabien, Leone, Stephen R., Wilson, Kevin R.

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 3.35 MB

english, 2012