Volume 119; Issue 29

Journal of Physical Chemistry A

Volume 119; Issue 29

1

Infrared and Near-Infrared Spectroscopy of Acetylacetone and Hexafluoroacetylacetone

Howard, Daryl L., Kjaergaard, Henrik G., Huang, Jing, Meuwly, Markus

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.67 MB

english, 2015

2

Multilayer Multiconfiguration Time-Dependent Hartree Theory

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.30 MB

english, 2015

3

Ground and Excited States Of OH – (H 2 O) n Clusters

Zanuttini, David, Gervais, Benoit

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.43 MB

english, 2015

4

Time-Dependent Density Functional Theory Investigation of the Electronic Structure and Chiroptical Properties of Curved and Helical Silver Nanowires

Karimova, Natalia V., Aikens, Christine M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

5

Fluorescence Characteristics of [(Benzoyloxy)methyl]anthracene Donor–Acceptor Systems

Dissanayake, Dhammike P., De Costa, M. D. P.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 821 KB

english, 2015

6

Structure and Redox Properties of 5-Amino-3-nitro-1 H -1,2,4-triazole (ANTA) Adsorbed on a Silica Surface: A DFT M05 Computational Study

Sviatenko, Liudmyla K., Gorb, Leonid, Hill, Frances C., Leszczynska, Danuta, Leszczynski, Jerzy

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 752 KB

english, 2015

7

Photoelectron Spectroscopy and Ionic Fragmentation of OSeCl 2 and Its Analogue OSCl 2 under VUV Irradiation

Geronés, Mariana, Rodríguez Pirani, Lucas S., Erben, Mauricio F., Romano, Rosana M., Cavasso Filho, Reinaldo L., Tong, Sheng Rui, Ge, Maofa, Della Védova, Carlos O.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.92 MB

english, 2015

8

First-Principles Study on Structural, Electronic, and Spectroscopic Properties of γ-Ca 2 SiO 4 :Ce 3+ Phosphors

Wen, Jun, Ning, Lixin, Duan, Chang-Kui, Zhan, Shengbao, Huang, Yucheng, Zhang, Jie, Yin, Min

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 788 KB

english, 2015

9

Comment on “The Mechanism of Pyrolysis of Benzyl Azide: Spectroscopic Evidence for Benzenemethanimine Formation”

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 117 KB

english, 2015

10

Reply to “Comment on ‘The Mechanism of Pyrolysis of Benzyl Azide: Spectroscopic Evidence for Benzemethanimine Formation’”

Pinto, R. M., Guerra, M., Costa, M. L., Dias, A. A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 252 KB

english, 2015

11

Exploring Second-Order Nonlinear Optical Properties and Switching Ability of a Series of Dithienylethene-Containing, Cyclometalated Platinum Complexes: A Theoretical Investigation

Lin, Jian, Sa, Rongjian, Zhang, Mingxing, Wu, Kechen

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.04 MB

english, 2015

12

Terahertz Spectroscopy and Solid-State Density Functional Theory Calculations of Cyanobenzaldehyde Isomers

Dash, Jyotirmayee, Ray, Shaumik, Nallappan, Kathirvel, Kaware, Vaibhav, Basutkar, Nitin, Gonnade, Rajesh G., Ambade, Ashootosh V., Joshi, Kavita, Pesala, Bala

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 878 KB

english, 2015

13

Experimental Design of Formulations Utilizing High Dimensional Model Representation

Li, Genyuan, Bastian, Caleb, Welsh, William, Rabitz, Herschel

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.18 MB

english, 2015

14

Fluorescence Spectra of (Dibenzoylmethanato)boron Difluoride Exciplexes with Aromatic Hydrocarbons: A Theoretical Study

Safonov, A. A., Bagaturyants, A. A., Sazhnikov, V. A.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 4.79 MB

english, 2015

15

Computational Study of Chemical Reactivity Using Information-Theoretic Quantities from Density Functional Reactivity Theory for Electrophilic Aromatic Substitution Reactions

Wu, Wenjie, Wu, Zemin, Rong, Chunying, Lu, Tian, Huang, Ying, Liu, Shubin

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.13 MB

english, 2015

16

Can Nitriles Be Stronger Bases Than Proton Sponges in the Gas Phase? A Computational Analysis

Raczyńska, Ewa D., Makowski, Mariusz, Maria, Pierre-Charles, Gal, Jean-François

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.00 MB

english, 2015

17

Photofragmentation Mechanisms of Chlorosulfonyl Isocyanate, ClSO 2 NCO, Excited with Synchrotron Radiation between 12 and 550 eV

Moreno Betancourt, Angélica, Bava, Yanina B., Berrueta Martínez, Yanina, Erben, Mauricio F., Cavasso Filho, Reinaldo L., Della Védova, Carlos O., Romano, Rosana M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.76 MB

english, 2015

18

Infrared Spectroscopy of OH··CH 3 OH: Hydrogen-Bonded Intermediate Along the Hydrogen Abstraction Reaction Path

Hernandez, Federico J., Brice, Joseph T., Leavitt, Christopher M., Pino, Gustavo A., Douberly, Gary E.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.38 MB

english, 2015

19

Pyrolysis Reactions of 3-Oxetanone

Wright, Emily M., Warner, Brian J., Foreman, Hannah E., McCunn, Laura R., Urness, Kimberly N.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 476 KB

english, 2015

20

Carbon Nanohoops: Excited Singlet and Triplet Behavior of Aza[8]CPP and 1,15-Diaza[8]CPP

Hines, Douglas A., Darzi, Evan R., Hirst, Elizabeth S., Jasti, Ramesh, Kamat, Prashant V.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.40 MB

english, 2015

21

Time-Resolved Electron Paramagnetic Resonance Study of Photoinduced Electron Transfer in Pd Porphyrin–Quinone and Zn Porphyrin–Quinone Dyads with a Cyclohexylene Spacer

Perchanova, Maya, Kurreck, Harry, Berg, Alexander

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 897 KB

english, 2015

22

SERS and NMR Studies of Typical Aggregation-Induced Emission Molecules

Fang, Cheng, Xie, Yujun, Johnston, Martin R., Ruan, Yinlan, Tang, Ben Zhong, Peng, Qian, Tang, Youhong

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.77 MB

english, 2015

23

Influence of Temperature on the Rotameric Forms of the Propyl Acetate Molecule: Raman and FTIR Spectroscopic Studies Aided by ab Initio and Car–Parrinello Molecular Dynamics Simulations

Dutta, Bipan, Tanaka, Takeyuki, Chowdhury, Joydeep

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 4.02 MB

english, 2015

24

Solvent Effects on the Encapsulation of Divalent Ions by Benzo-18-Crown-6 and Benzo-15-Crown-5

Inokuchi, Yoshiya, Ebata, Takayuki, Rizzo, Thomas R.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 4.44 MB

english, 2015

25

VUV Photodissociation Dynamics of Nitrous Oxide: The O( 1 S J =0 ) and O( 3 P J =2,1,0 ) Product Channels

Yu, Shengrui, Yuan, Daofu, Chen, Wentao, Yang, Xueming, Wang, Xingan

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.94 MB

english, 2015

26

Molecular Design and Property Prediction for a Series of Novel Dicyclic Cyclotrimethylene Trinitramines (RDX) Derivatized as High Energy Density Materials

Shen, Cheng, Wang, Pengcheng, Lu, Ming

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.52 MB

english, 2015

27

Understanding the Highly Varying p K a of Arylamines. A Perspective from the Average Local Ionization Condensed-to-Atom Framework

Chamorro, Eduardo, Duque-Noreña, Mario

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 980 KB

english, 2015

28

Thermochemical Properties Enthalpy, Entropy, and Heat Capacity of C1–C4 Fluorinated Hydrocarbons: Fluorocarbon Group Additivity

Wang, Heng, Castillo, Álvaro, Bozzelli, Joseph W.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 841 KB

english, 2015

29

Large Dipolar Spin–Spin Interaction in a Photogenerated U-Shaped Triradical

Gardner, Daniel M., Chen, Hsiao-Fan, Krzyaniak, Matthew D., Ratner, Mark A., Wasielewski, Michael R.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.26 MB

english, 2015

30

Carpenter’s Rule Folding in Rigid–Flexible Block Copolymers with Conjugation-Interrupting, Flexible Tethers Between Oligophenylenevinylenes

Lucas, Jeffrey M., Labastide, Joelle A., Wei, Lang, Tinkham, Jonathan S., Barnes, Michael D., Lahti, Paul M.

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 3.83 MB

english, 2015

31

Release of Oxygen from Palladium Oxide Cluster Ions by Heat

Miyajima, Ken, Mafuné, Fumitaka

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 2.73 MB

english, 2015

32

3D Coincidence Imaging Disentangles Intense Field Double Detachment of SF 6–

Kandhasamy, Durai Murugan, Albeck, Yishai, Jagtap, Krishna, Strasser, Daniel

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.12 MB

english, 2015

33

Fluorescence Enhancement/Quenching Based on Metal Orbital Control: Computational Studies of a 6-Thienyllumazine-Based Mercury Sensor

Afaneh, Akef T., Schreckenbach, Georg

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.14 MB

english, 2015

34

Photo-oxidation of Acetone to Formic Acid in Synthetic Air and Its Atmospheric Implication

Chattopadhyay, Aparajeo, Chatterjee, Piyali, Chakraborty, Tapas

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 1.52 MB

english, 2015

35

Solid-State 17 O NMR of Oxygen–Nitrogen Singly Bonded Compounds: Hydroxylammonium Chloride and Sodium Trioxodinitrate (Angeli’s Salt)

Lu, Jiasheng, Kong, Xianqi, Terskikh, Victor, Wu, Gang

Journal:

Journal of Physical Chemistry A

Year:

2015

Language:

english

File:

PDF, 829 KB

english, 2015

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