Volume 115; Issue 9

Journal of Physical Chemistry A

Volume 115; Issue 9

1

Tautomerism and Thermal Decomposition of Tetrazole: High-Level ab Initio Study

Kiselev, Vitaly G., Cheblakov, Pavel B., Gritsan, Nina P.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.12 MB

english, 2011

2

Quasi-classical Trajectory Study of the Ne + H 2+ → NeH + + H Reaction Based on Global Potential Energy Surface

Xiao, Jing, Yang, Chuan-Lu, Tong, Xiao-Fei, Wang, Mei-Shan, Ma, Xiao-Guang

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

3

Nanoalloy Formation of Ta-containing Trimetallic Small Clusters

Miyajima, Ken, Himeno, Hidenori, Yamada, Akira, Yamamoto, Hirotaka, Mafuné, Fumitaka

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.30 MB

english, 2011

4

Cation Environment of BaCeO 3 −Based Protonic Conductors II: New Computational Models

Cammarata, Antonio, Emanuele, Antonio, Martorana, Antonino, Duca, Dario

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 951 KB

english, 2011

5

Substituent Effects on the Properties Related to Detonation Performance and Sensitivity for 2,2′,4,4′,6,6′-Hexanitroazobenzene Derivatives

Liu, Yan, Gong, Xuedong, Wang, Lianjun, Wang, Guixiang, Xiao, Heming

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 897 KB

english, 2011

6

Dual Fluorescence and Ultrafast Intramolecular Charge Transfer with 6- N , N -Dialkylaminopurines. A Two-State Model

Demeter, Attila, Druzhinin, Sergey I., Kovalenko, Sergey A., Senyushkina, Tamara A., Zachariasse, Klaas A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.80 MB

english, 2011

7

Thermodynamics and Kinetics of Imidazole Formation from Glyoxal, Methylamine, and Formaldehyde: A Computational Study

Kua, Jeremy, Krizner, Hadley E., De Haan, David O.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.04 MB

english, 2011

8

Development and Applications of Fluorescent Indicators for Mg 2+ and Zn 2+

Wang, Lina, Qin, Wenwu, Tang, Xiaoliang, Dou, Wei, Liu, Weisheng

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.09 MB

english, 2011

9

Calculations of Bond Dissociation Energies. New Select Applications of an Old Method

Boudreaux, Edward A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 828 KB

english, 2011

10

CASPT2 Study of the Potential Energy Surface of the HSO 2 System

Garrido, Juan D., Ballester, Maikel Y., Orozco-González, Yoelvis, Canuto, Sylvio

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.26 MB

english, 2011

11

Synthesis and Optical Properties of Triphenylene-Based Dendritic Donor Perylene Diimide Acceptor Systems

Bagui, Mahuya, Dutta, Tanmoy, Chakraborty, Sanjiban, Melinger, Joseph S., Zhong, Haizhen, Keightley, Andrew, Peng, Zhonghua

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.78 MB

english, 2011

12

13 C NMR Studies of Hydrocarbon Guests in Synthetic Structure H Gas Hydrates: Experiment and Computation

Lee, Jong-Won, Lu, Hailong, Moudrakovski, Igor L., Ratcliffe, Christopher I., Ohmura, Ryo, Alavi, Saman, Ripmeester, John A.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

13

Assessment of Periodic and Cluster-in-Vacuo Models for First Principles Calculation of EPR Parameters of Paramagnetic Defects in Crystals: Rh 2+ Defects in NaCl as Case Study

Sakhabutdinova, N., Van Yperen-De Deyne, A., Pauwels, E., Van Speybroeck, V., Vrielinck, H., Callens, F., Waroquier, M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.32 MB

english, 2011

14

Theoretical Investigations on Removal Reactions of Ethenol by H Atom

Rao, Han-Bing, Zeng, Xian-Yin, He, Hua, Li, Ze-Rong

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 857 KB

english, 2011

15

Theoretical Modeling of Peptide α-Helical Circular Dichroism in Aqueous Solution

Kaminský, Jakub, Kubelka, Jan, Bouř, Petr

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.33 MB

english, 2011

16

Pyrolysis of n -Heptane: Experimental and Theoretical Study

Yuan, Tao, Zhang, Lidong, Zhou, Zhongyue, Xie, Mingfeng, Ye, Lili, Qi, Fei

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.07 MB

english, 2011

17

Kinetic and Mechanistic Study of the Reactions of Atomic Chlorine with CH 3 CH 2 Br, CH 3 CH 2 CH 2 Br, and CH 2 BrCH 2 Br

Laine, Patrick L., Nicovich, J. Michael, Wine, Paul H.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.01 MB

english, 2011

18

Theoretical Study of Isomerization and Dissociation Transition States of C 3 H 5 O Radical Isomers: Ab Initio Characterization of the Critical Points and Statistical Transition-State Theory Modeling of the Dynamics

FitzPatrick, Benjamin

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.44 MB

english, 2011

19

Ring-Closing and Dehydrogenation Reactions of Highly Excited cis -Stilbene: Ultrafast Spectroscopy and Structural Dynamics

Bao, Jie, Minitti, Michael P., Weber, Peter M.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.61 MB

english, 2011

20

Structures and Energetics of Neutral and Ionic Silicon−Germanium Clusters: Density Functional Theory and Coupled Cluster Studies

Wang, Yi-Siang, Chao, Sheng D.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.24 MB

english, 2011

21

Study of the Structural and Electronic Properties of Valproic Acid and New Derivatives Used As Anticonvulsant Agents

Comelli, Nieves C., Lobayan, Rosana M., Castro, Eduardo A., Jubert, Alicia H.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.01 MB

english, 2011

22

Computational Study on the Anomalous Fluorescence Behavior of Isoflavones

Beyhan, S. Maya, Götz, Andreas W., Ariese, Freek, Visscher, Lucas, Gooijer, Cees

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.54 MB

english, 2011

23

Ab Initio Based Surface-Hopping Dynamics Study on Ultrafast Internal Conversion in Cyclopropanone

Cui, Ganglong, Fang, Weihai

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.57 MB

english, 2011

24

Kinetics of Nonequilibrium Electron Transfer in Photoexcited Ruthenium(II)−Cobalt(III) Complexes

Feskov, Serguei V., Kichigina, Anna O., Ivanov, Anatoly I.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.72 MB

english, 2011

25

Excited-State Intermolecular Proton Transfer of Firefly Luciferin IV. Temperature and pH Dependence

Erez, Yuval, Presiado, Itay, Gepshtein, Rinat, Huppert, Dan

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.95 MB

english, 2011

26

Dynamics of Cl ( 2 P j ) Atom Formation in the Photodissociation of Fumaryl Chloride (ClCO − CH = CH − COCl) at 235 nm: A Resonance Enhanced Multiphoton Ionization (REMPI) Time-of-Flight (TOF) Study

Kawade, Monali, Saha, Ankur, Upadhyaya, Hari P., Kumar, Awadhesh, Naik, Prakash D., Bajaj, P.N.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.30 MB

english, 2011

27

Photoelectron Spectroscopic Study of the Oxyallyl Diradical

Ichino, Takatoshi, Villano, Stephanie M., Gianola, Adam J., Goebbert, Daniel J., Velarde, Luis, Sanov, Andrei, Blanksby, Stephen J., Zhou, Xin, Hrovat, David A., Borden, Weston Thatcher, Lineberger, W

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 3.49 MB

english, 2011

28

Global Sensitivity Analysis of Chemical-Kinetic Reaction Mechanisms: Construction and Deconstruction of the Probability Density Function

Davis, Michael J., Skodje, Rex T., Tomlin, Alison S.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 5.51 MB

english, 2011

29

The Effects of Photochemical and Mechanical Damage on the Excited State Dynamics of Charge-Transfer Molecular Crystals Composed of Tetracyanobenzene and Aromatic Donor Molecules

Dillon, Robert J., Bardeen, Christopher J.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.52 MB

english, 2011

30

Rotational State Specific Dissociation Dynamics of HOD → H + OD via Two-Photon Excitation to the C̃ Electronic State

Cheng, Lina, Yuan, Kaijun, Cheng, Yuan, Guo, Qing, Wang, Tao, Dai, Dongxu, Yang, Xueming, Dixon, Richard N.

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 4.18 MB

english, 2011

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